3D structure for N5-Methylglutamine (DB03473)

25203300
  -OEChem-10051720163D

23 22  0     1  0  0  0  0  0999 V2000
    2.3837   -0.5932    1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.6442   -0.7955 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0531    1.5821    0.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -1.6778   -0.8508 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8629    0.4687   -0.7771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.7031    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -0.7421    0.3128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5718   -0.0692   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -0.1092    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    0.6278    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    0.5718   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.1516    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.7237    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -1.2291    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -0.5998   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.9771   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -1.8663   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -2.5848   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -1.2897   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.8574   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    1.6245   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743    0.2159   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -0.0183    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB03473

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

> <INCHI_KEY>
ONXPDKGXOOORHB-BYPYZUCNSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.1711

> <EXACT_MASS>
160.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004832510302746118

> <JCHEM_AVERAGE_POLARIZABILITY>
15.85681319124851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylcarbamoyl)butanoic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-3.7773223024225637

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.908081892431738

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2598209855458005

> <JCHEM_PKA_STRONGEST_BASIC>
9.312087195820013

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
38.006600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e+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 N5-Methylglutamine (DB03473)

Structure for N5-Methylglutamine (DB03473)