3D structure for 7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid (DB04293)

12897341
  -OEChem-10051720323D

40 42  0     1  0  0  0  0  0999 V2000
    5.9390   -1.6706    0.0431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    2.5210   -0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    1.3498    1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.4708   -0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235    1.8629   -0.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    0.2879   -0.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.4776    0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -1.0444    2.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.7841   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4957    0.3105   -0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0122   -1.8833   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.3189   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -2.3677   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.0436    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -1.2178   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.4439    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    1.1844    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -0.0356    1.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1677    0.1194    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    1.3523   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.9754    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    1.4952   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034   -0.8326   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    0.4028   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -1.1651    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.2874   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.5136   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.7144   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -3.0049   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -2.9853    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    1.3010    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    0.9177    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -0.7600    2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -1.0802    2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    2.1047    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    2.2078    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   -1.9541    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643    2.4568   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   -1.6841   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4840    0.5137   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04293

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](C(=O)N[C@@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12-/m1/s1

> <INCHI_KEY>
JAPHQRWPEGVNBT-IJLUTSLNSA-N

> <FORMULA>
C16H16ClN3O4

> <MOLECULAR_WEIGHT>
349.769

> <EXACT_MASS>
349.082933722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3712633562350949

> <JCHEM_AVERAGE_POLARIZABILITY>
34.146770479422365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.3987051238230426

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.851598882470409

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9341284950985638

> <JCHEM_PKA_STRONGEST_BASIC>
7.228516114806168

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
86.63750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid (DB04293)

Structure for 7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid (DB04293)