Bovine Metabolome Database: Showing structure for BMDB0064138 (Valylhydroxyproline)

63842322
  -OEChem-12272223483D

34 34  0     1  0  0  0  0  0999 V2000
    2.5780    2.9467    0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -1.5685   -1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -2.5316    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -1.3590    1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    0.1663   -0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.0815   -1.6505 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -0.4896   -0.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7242    0.6358   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.6443    0.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6028    1.5260    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -0.4159   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.4583   -0.5852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6322    0.3149    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -1.4785    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -1.1434    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.2127    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.0089   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143    0.3142   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.0895   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    1.3798    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.6976    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    2.2366   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    1.5090   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    0.6064    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    2.9304    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -1.7889    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -1.2234    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -1.5476    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    2.2568    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    1.1627    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033    0.9140    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    0.2636   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574    0.6651   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -3.1904    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63842322

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
39
35
22
41
7
31
38
4
29
34
21
26
14
27
36
43
5
37
12
10
18
42
17
32
20
24
13
33
11
28
23
25
8
2
3
15
40
16
9
19
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.3
11 0.57
12 0.33
14 0.66
2 -0.57
25 0.4
3 -0.65
32 0.36
33 0.36
34 0.5
4 -0.57
5 -0.66
6 -0.99
7 0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 13 15 16 hydrophobe
3 3 4 14 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
03CE281200000001

> <PUBCHEM_MMFF94_ENERGY>
33.6895

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17098941215897335641
107287 299 18113343041369701836
10980938 120 18411420622063788472
11086676 242 18269278950128039672
12202030 40 16877936109970063379
12251169 10 18339651044612147179
12491281 212 17843974864560245680
12932764 1 18114184120694435615
13172582 1 18129659695067939831
13380535 21 18334304196480259230
15775835 57 18060146469963864241
16945 1 18411976975248097716
17357990 137 17918000433929443987
17841504 4 18335988566763330619
18186145 218 18267869569880173396
19049666 15 17750504092656064357
201361 129 18340214075922254552
20279233 1 17530958094857001079
20339313 130 18128265493102511902
20539784 86 18334021587674315480
20645477 70 18335125471906002719
20715346 28 17749385962376423061
21041028 32 18121788231416799304
21524375 3 17982161524805011116
21730867 7 18113622295716419146
25 1 18337400447516236636
2748010 2 17821722823656798959
31174 14 18334303062993904449
4175511 71 18198346152253448334
6049 1 17676488298447341501
7364860 26 18412259528356454126
74978 22 18342735208882224887
7615 1 17845920884361798357
81228 2 17328283759452424792
88987 49 16128364987299254461

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
5.62
2.32
1.28
3.37
0.33
0.06
0.94
-1.04
-2.22
-0.46
0.77
-0.31
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
596.251

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064138 (Valylhydroxyproline)

Structure for BMDB0064138 (Valylhydroxyproline)