3D structure for [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid (DB08717)

11117974
  -OEChem-10051721263D

31 32  0     1  0  0  0  0  0999 V2000
   -1.4425    2.4893    0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780   -1.5815    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.7645   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    2.1557   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -0.6139    0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.4194   -0.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2814    1.3153   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    0.0508   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    1.7890    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -0.8169    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    0.2022    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.2647   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    3.4034    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -1.9676    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -1.4120   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.2638    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.1400   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    0.3465   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.9104   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    1.0596   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -1.2795    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.2646    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    0.9722   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074    0.3919   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    4.0308   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    3.1759    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    3.9454    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -2.6562    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -1.6371   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -3.1599    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -2.4581    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08717

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC(O)=O)NC2=CC=CC=C2CN(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
CLWDLBDPVUWYEW-JTQLQIEISA-N

> <FORMULA>
C12H14N2O3

> <MOLECULAR_WEIGHT>
234.2512

> <EXACT_MASS>
234.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973710287372595

> <JCHEM_AVERAGE_POLARIZABILITY>
23.600094016659362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.24259640300000018

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.557550790316931

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422799676947029

> <JCHEM_PKA_STRONGEST_BASIC>
1.3354633859361302

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
63.03590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+00 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 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid (DB08717)

Structure for [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid (DB08717)