Bovine Metabolome Database: Showing structure for BMDB0063753 (Alanylhydroxyproline)

25227058
  -OEChem-12272223403D

28 28  0     1  0  0  0  0  0999 V2000
   -2.2498    2.8446    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -1.4629    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -2.6356    0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -1.4388   -1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.1844    0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.2802    0.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -0.5322    0.6994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1525    0.5361    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    1.5544   -0.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2435    1.5226   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.3266    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -1.5552   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.6066   -0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8243    0.4226   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -1.0273    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    0.1559    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    1.0063    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    1.2539   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    1.7091   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    2.2626    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    1.6505    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    2.7851    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.6067   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.6336   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    1.0894   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    0.4962    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    0.8659    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -3.3171   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  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 13  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25227058

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
21
15
17
19
14
7
12
9
22
20
10
11
4
18
8
6
23
3
13
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.3
11 0.57
12 0.66
13 0.33
2 -0.57
22 0.4
26 0.36
27 0.36
28 0.5
3 -0.65
4 -0.57
5 -0.66
6 -0.99
7 0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 3 4 12 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0180EF3200000001

> <PUBCHEM_MMFF94_ENERGY>
27.8213

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17690554195998189373
100427 49 17907858753539409985
10353120 184 18193846074299157830
12138202 97 17846206735646361644
12202030 40 16917079875212665814
12716758 59 18271535199617345260
12932764 1 18341621425373373912
13024252 1 17385439942707685683
13380535 21 18341065025007909882
13538477 17 18259988192642101486
14614273 12 18411974771644869182
14817 1 12950627789874179165
15775835 57 18338235942808446544
15906896 17 18341041935400759895
16945 1 18409174319887369985
19837323 101 18271242716507820009
20511035 2 17973727978187205040
20525323 117 18335975441527877296
20645476 183 18043830709307327806
20711985 344 18342731953302295583
20871998 184 18272656778718639847
21296965 12 17970626290466858301
21524375 3 18118682106715589337
22112679 90 17909014297526716401
22802520 49 18129679538080747550
23557571 272 18202286939720201032
23559900 14 18200317599068859014
241688 4 18122907787509155497
2748010 2 18119821200687871805
369184 2 15140679202326452448
449060 23 17842288239340261974
53812653 217 18336840739745821151
6333449 129 18343014493214689264
81228 2 18341331192710446353

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
4.35
2.37
1.09
3.58
0.08
-0.33
0.68
0.15
-2.42
-0.17
0.38
-0.2
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.471

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063753 (Alanylhydroxyproline)

Structure for BMDB0063753 (Alanylhydroxyproline)