3D structure for L-2-amino-4-methoxy-cis-but-3-enoic acid (DB03611)

5287671
  -OEChem-10051720183D

18 17  0     1  0  0  0  0  0999 V2000
    2.2689    0.4033    0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    1.6982    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    0.1054   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.8355    0.6071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.5055    0.3421 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3424   -0.4122   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    0.4268    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -0.0037   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    0.1231    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -0.1655    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.7129   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.7933    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -2.4632    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    0.0365   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359   -0.9452    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.4001    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.7159   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    2.2989    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03611

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(OC)=C(/[H])[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1

> <INCHI_KEY>
HLOPMQJRUIOMJO-SWOZAWMQSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013038547539387348

> <JCHEM_AVERAGE_POLARIZABILITY>
12.407671940977828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3Z)-2-amino-4-methoxybut-3-enoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.9434885073308825

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.190015727180587

> <JCHEM_PKA_STRONGEST_BASIC>
8.876919509167415

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
31.6403

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 L-2-amino-4-methoxy-cis-but-3-enoic acid (DB03611)

Structure for L-2-amino-4-methoxy-cis-but-3-enoic acid (DB03611)