3D structure for 4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid (DB08396)

67360018
  -OEChem-02032011493D

34 35  0     0  0  0  0  0  0999 V2000
    2.3912   -1.6839   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    2.3461   -1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587    1.7892    0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -3.6262   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -1.0663    0.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -0.2637    0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -0.3873    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   -1.5502    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    0.4498   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.8475    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.4982    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.4398   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    0.5177    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    1.5707   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -2.4514   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.8330    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    0.1278   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.7585    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331    1.0531   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    2.3685    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    0.2662    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -0.7899    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -2.2191   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -2.1264    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312   -0.1934   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    0.9024   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -0.1070    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -2.8683    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.1588    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.8866   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    3.7827    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    0.7501   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    3.0890    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805    3.0818   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  3  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08396

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCNC=C1N=C(OC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)

> <INCHI_KEY>
PXGNVFUWTUIRCJ-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O4

> <MOLECULAR_WEIGHT>
274.276

> <EXACT_MASS>
274.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999189790787964

> <JCHEM_AVERAGE_POLARIZABILITY>
28.666252649527003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene)methyl]amino}butanoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.445883473666667

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.25151314243036

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9089461404112873

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6132782573708051

> <JCHEM_POLAR_SURFACE_AREA>
87.99

> <JCHEM_REFRACTIVITY>
72.0089

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

> <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 4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid (DB08396)

Structure for 4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid (DB08396)