3D structure for D-Proline (DB02853)

8988
  -OEChem-10051720033D

17 17  0     1  0  0  0  0  0999 V2000
   -2.2137    0.9467   -0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -1.1368    0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -1.0853   -0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    0.1103   -0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6784    1.2753    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    0.6393    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.6264   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -0.1231    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.2589   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    1.8406    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    1.9733   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    1.2975    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.3957    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -0.4082   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -1.3695    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.7365   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.8126    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02853

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ONIBWKKTOPOVIA-SCSAIBSYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)[C@H]1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1

> <INCHI_KEY>
ONIBWKKTOPOVIA-SCSAIBSYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.1305

> <EXACT_MASS>
115.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.404935599293779e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
11.387789363574521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-2.568638276039985

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9406707712827915

> <JCHEM_PKA_STRONGEST_BASIC>
11.332026115136207

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
28.064299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for D-Proline (DB02853)

Structure for D-Proline (DB02853)