Mrv1652303102016482D 84 87 0 0 0 0 999 V2000 9999.0245 9999.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.3102 9998.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9997.5957 9999.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.3102 9997.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.5957 9997.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.8812 9997.8419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9996.8812 9998.6662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.1664 9999.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.4519 9998.6662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9995.4519 9997.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9994.7374 9997.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.0229 9997.8419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9994.0229 9998.6662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9993.3084 9999.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.5937 9998.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9991.8793 9999.0787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9991.1648 9998.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9990.4503 9999.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.8793 9999.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.5937 9997.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9993.3084 9999.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9993.3084 9997.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.7374 9996.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9994.7374 9999.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.7374 9999.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.451910000.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.451910001.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9994.737410001.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.737410002.3791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9994.024910001.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.1664 9999.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.5957 9996.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.0245 9999.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.4230 9999.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.136710000.4091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10001.8525 9999.9987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10002.566210000.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.2819 9999.9987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10003.995610000.4091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10004.717510000.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.995610001.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.709310001.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10004.695710002.6584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10005.410210003.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.411610003.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.696510004.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.126310004.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.982610003.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.982010003.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.268010002.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.281910001.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.566210001.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.709210000.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10005.428810000.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.143210000.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.857710000.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.857710001.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.143310001.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.428910001.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8530 9999.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.7103 9997.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.9972 9998.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.2828 9999.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.5682 9998.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.5682 9997.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.2825 9997.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.9972 9997.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.1747 9997.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.4606 9995.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9994.7467 9994.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.7467 9994.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9994.0041 9995.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.1747 9996.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.4606 9996.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.4061 9999.1610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.7388 9998.6761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9999.9937 9997.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.8186 9997.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.0734 9998.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5984 9999.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.931110000.3887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.186010001.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.010910001.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.265710000.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 32 2 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 2 0 0 0 0 9 10 1 1 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 23 2 0 0 0 0 12 13 1 6 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 1 0 0 0 16 17 1 0 0 0 0 16 19 1 6 0 0 0 17 18 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 34 35 1 0 0 0 0 34 53 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 52 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 6 0 0 0 41 42 1 0 0 0 0 41 51 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 6 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 40 54 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 55 2 0 0 0 0 59 54 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 62 1 0 0 0 0 67 61 1 0 0 0 0 60 64 1 0 0 0 0 36 60 1 6 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 68 73 1 0 0 0 0 73 74 1 0 0 0 0 74 69 1 0 0 0 0 6 68 1 0 0 0 0 75 79 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 34 1 6 0 0 0 1 76 1 0 0 0 0 80 84 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 3 80 1 0 0 0 0 M END > BMDB0095987 > bmdb > CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(O)=O > InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 > PANUJGMSOSQAAY-IHXGQVBNSA-N > C56H85N17O11 > 1172.404 > 1171.661446625 > 19 > 169 > 123.56731788861617 > 0 > 17 > 0 > 0 > (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid > -1.18 > -5.039744468315125 > -4.83 > 1 > 4 > 2 > 9.52229716514509 > 3.587089016102264 > 12.21028224970767 > 460.03999999999996 > 328.9023000000001 > 34 > 0 > 1.72e-02 g/l > (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid > 0 > BMDB0095987 > Kinetensin $$$$