3D structure for 3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate (DB03746)

17753950
  -OEChem-10051720213D

22 22  0     1  0  0  0  0  0999 V2000
   -1.8661    1.1275    1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.3977   -1.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.0223   -0.6198 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0121    0.8552    0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -2.0591   -0.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    0.3392    0.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2637    1.0984   -0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2774   -1.0290    0.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2440    1.2754   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    0.0516    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.9863    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.0483    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    0.2050    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    2.0901   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.3188    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    2.1060    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.5358   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.8491    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -2.0790   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -2.9774    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    0.6658    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    0.9198   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB03746

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WPZSUTUAATWRPU-KVQBGUIXSA-M/SDF?record_type=3d

> <SMILES>
N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1

> <INCHI_KEY>
WPZSUTUAATWRPU-KVQBGUIXSA-M

> <FORMULA>
C7H10NO4

> <MOLECULAR_WEIGHT>
172.1586

> <EXACT_MASS>
172.060982813

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010522479152144083

> <JCHEM_AVERAGE_POLARIZABILITY>
15.905305444205823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-4.011692590067242

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.446118789677591

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.807620575227046

> <JCHEM_PKA_STRONGEST_BASIC>
8.922899890271772

> <JCHEM_POLAR_SURFACE_AREA>
106.61000000000001

> <JCHEM_REFRACTIVITY>
51.4549

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate (DB03746)

Structure for 3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate (DB03746)