3D structure for Glutamyl Group (DB03774)

5288620
  -OEChem-10051720223D

19 18  0     1  0  0  0  0  0999 V2000
    1.7161   -1.6723    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -0.1404   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.4083    0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.9269    0.1793 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8696    0.5454    0.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6134    0.1657    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    0.1643   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -0.4250   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.1562   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    0.5879    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -0.8277    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    0.8614    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -0.5856   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.1436   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.9852   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    2.2495    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    2.6003    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -0.1590   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -2.2975   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 18  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB03774

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KABXUUFDPUOJMW-BYPYZUCNSA-O/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/p+1/t4-/m0/s1

> <INCHI_KEY>
KABXUUFDPUOJMW-BYPYZUCNSA-O

> <FORMULA>
C5H10NO3

> <MOLECULAR_WEIGHT>
132.1378

> <EXACT_MASS>
132.066068191

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007619887491369326

> <JCHEM_AVERAGE_POLARIZABILITY>
12.870119050278625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-carboxy-4-oxobutan-1-aminium

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-3.3526724660638783

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.236781654650766

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1217414025388672

> <JCHEM_PKA_STRONGEST_BASIC>
9.113974151678242

> <JCHEM_POLAR_SURFACE_AREA>
82.00999999999999

> <JCHEM_REFRACTIVITY>
41.655100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+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 Glutamyl Group (DB03774)

Structure for Glutamyl Group (DB03774)