3D structure for 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid (DB03821)

17753979
  -OEChem-10051720223D

20 19  0     1  0  0  0  0  0999 V2000
   -2.3173    0.2495   -0.0326 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.4125   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.2793    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -0.7547   -1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.6465    1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    1.9691   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.4661    0.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.5471   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -1.5591   -0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -0.3800   -0.7493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1374   -0.7307   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2078    0.7059    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    0.0027   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -1.5012   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -1.3275   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -2.2885   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -1.8605    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -0.8951   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.7606    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.6414    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03821

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/t1-,3+/m1/s1

> <INCHI_KEY>
JVLKWZAWYDOHCD-GPKNORDASA-N

> <FORMULA>
C3H8NO7P

> <MOLECULAR_WEIGHT>
201.0719

> <EXACT_MASS>
201.003838127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.932574125340431

> <JCHEM_AVERAGE_POLARIZABILITY>
14.469513282664495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.4972965532258398

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8409938939866062

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9073654693432789

> <JCHEM_PKA_STRONGEST_BASIC>
8.820533360681196

> <JCHEM_POLAR_SURFACE_AREA>
150.31

> <JCHEM_REFRACTIVITY>
33.943799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 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 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid (DB03821)

Structure for 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid (DB03821)