3D structure for 2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid (DB02663)

6971307
  -OEChem-10051719593D

23 22  0     1  0  0  0  0  0999 V2000
    2.1832   -0.0150    0.2055 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.6420    0.4031   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    0.6705    1.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -1.6336    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    0.3643    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    1.7730    0.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    0.3652   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.1873   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    0.3172    0.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2521   -1.7818    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -0.2757    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.4495   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.0667   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -1.2821   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.0648   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    0.0015    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -2.1953    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -2.2196   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -2.0974    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    2.0916   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    2.2012    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    0.2235    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -2.0157    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02663

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

> <INCHI_KEY>
IAJOBQBIJHVGMQ-SCSAIBSYSA-N

> <FORMULA>
C5H12NO4P

> <MOLECULAR_WEIGHT>
181.1268

> <EXACT_MASS>
181.050394389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0028990559936215

> <JCHEM_AVERAGE_POLARIZABILITY>
16.031637920881067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.4630569337928323

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7331677269471717

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8575278318808432

> <JCHEM_PKA_STRONGEST_BASIC>
9.52908597803123

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
39.66100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+01 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 2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid (DB02663)

Structure for 2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid (DB02663)