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Showing structure for BMDB0064097 (Tryptophylhydroxyproline)
140079196 -OEChem-12272223493D 42 44 0 1 0 0 0 0 0999 V2000 4.3957 0.3850 -2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 -0.9268 2.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 2.8065 1.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 2.0565 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -0.3127 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -3.5102 1.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 0.1020 -2.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 0.8728 0.9235 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7049 1.2016 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 0.6959 -1.3465 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4447 -0.5440 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.1559 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -2.4129 0.2968 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8569 -2.5094 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.9521 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -1.3514 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -0.4363 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -0.9944 -1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 0.4649 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -0.2880 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 1.5115 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 0.7542 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 1.6389 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 0.6567 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 2.2661 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 0.6577 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 1.4435 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -0.6731 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 -1.4511 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -2.5020 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 -2.5666 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 -3.4390 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 1.1999 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -3.4918 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -4.4007 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -1.4265 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 0.5755 -3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 3.5218 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 -0.9665 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 2.2008 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 0.8737 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0116 2.4414 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 140079196 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 38 76 43 63 59 66 29 92 18 80 57 102 24 8 71 40 34 61 3 36 2 90 101 65 4 15 74 88 68 30 83 21 50 91 99 53 79 44 73 96 23 14 97 33 7 72 67 19 9 49 70 11 55 20 32 104 26 87 77 60 89 13 75 54 82 16 93 31 98 81 10 6 86 25 85 39 41 17 47 5 84 46 64 100 35 62 42 45 56 94 78 52 51 69 12 37 22 103 28 27 58 95 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.68 10 0.28 11 0.3 12 0.57 13 0.33 14 0.18 15 0.66 16 -0.18 18 -0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.65 33 0.4 34 0.36 35 0.36 36 0.15 37 0.27 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.66 6 -0.99 7 0.03 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 3 4 15 anion 5 5 8 9 10 11 rings 5 7 16 17 18 19 rings 6 17 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 0859705C00000001 > <PUBCHEM_MMFF94_ENERGY> 45.9006 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.118 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18188790403912477895 10366900 7 18260835925372206985 104564 63 17335614211521780274 10498660 4 18410003339065385917 11221954 11 17840293742548658336 11640471 11 17773289345275094923 12422481 6 17535429736112705938 12596599 1 17774714342177465653 128993 33 18113893918064831917 14251751 93 18059579130653794359 14341114 328 15068634810912647220 14386348 128 18261107512732912749 14713325 29 17253728581861054612 15238133 3 18194116313694195729 15664445 248 15332598029769163085 17357990 137 17773862122040193591 17834072 14 9655576275389398319 1813 80 17481143401732473598 18186145 218 18202286930586570794 18219364 16 18335129912849172457 18981168 100 18268695255603924091 19784866 9 18188489064991734666 20465049 17 18200887209656589649 21041028 32 17691397521253644074 21524375 3 18261381295386981210 21756936 100 16516258469411207596 21864079 5 18343292691479584321 23175994 123 17613710423687469387 23419403 2 17175232994654188770 23557571 272 17400637615860602546 23559900 14 15720524110145666447 25 1 18413114956803128238 2637199 183 18343028769907241381 3797600 57 16081094817647033196 392239 28 13768506338935774500 5161694 15 15482669065815639205 5845 1 17041983107395529546 6442390 28 18189349003185977979 7226269 152 18413668020380215776 7399639 24 17051328273711276258 7808743 9 18115037427490536836 7832392 63 17918273172847923948 81228 2 17467066779642525162 > <PUBCHEM_SHAPE_MULTIPOLES> 434.91 7.13 2.85 1.95 1.59 1.16 -0.36 -4.25 -1.41 -0.83 1.26 -0.39 -0.15 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 941.114 > <PUBCHEM_SHAPE_VOLUME> 239.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064097 (Tryptophylhydroxyproline)
