3D structure for 2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate (DB01804)

5287580
  -OEChem-10051719423D

14 13  0     1  0  0  0  0  0999 V2000
   -1.3013   -1.4124    0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    0.2514   -0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    1.8361    0.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.3828    0.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3442   -0.0630   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -0.2372   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -0.7579   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.0738    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.1977   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.1599   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    2.2851    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -1.0515   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -1.0443    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -1.8035    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01804

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[NH3+][C@H](C=C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
RQVLGLPAZTUBKX-GSVOUGTGSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.1039

> <EXACT_MASS>
101.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01095969212266501

> <JCHEM_AVERAGE_POLARIZABILITY>
9.571297382781786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-azaniumylbut-3-enoate

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-2.465184833932763

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.422371811189335

> <JCHEM_PKA_STRONGEST_BASIC>
8.952891990658918

> <JCHEM_POLAR_SURFACE_AREA>
67.77000000000001

> <JCHEM_REFRACTIVITY>
47.0413

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 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 2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate (DB01804)

Structure for 2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate (DB01804)