AFCDB: Showing structure for FDB013511 (4-Hydroxyproline)

825
  -OEChem-10181900473D

18 18  0     1  0  0  0  0  0999 V2000
    1.9795    0.6009    1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.0013   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.8566    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.2868   -0.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    1.1051   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.1142   -0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8343    0.5320   -0.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7691   -0.9227   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.0590    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    1.6262   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.8154    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -0.2270   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    1.0595   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.0290   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -1.5674    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -2.1114   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.5415    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    1.0549    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  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  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
825

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
4
7
2
5
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
16 0.36
17 0.4
18 0.5
2 -0.65
3 -0.57
4 -0.9
6 0.33
7 0.28
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000033900000001

> <PUBCHEM_MMFF94_ENERGY>
11.2423

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261677076983436179
20653085 51 14691172581225121584
21040471 1 18341894142600505710
24536 1 18260548943704168733
29004967 10 18335991908305805068
5084963 1 18129955588181226367

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
3.03
1.22
0.96
0.84
0.07
0.22
-0.26
0.54
-0.09
-0.08
-0.19
-0.03
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.668

> <PUBCHEM_SHAPE_VOLUME>
96.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for FDB013511 (4-Hydroxyproline)

Structure for FDB013511 (4-Hydroxyproline)