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SummaryGeometryRelated PDB entries

CXN

Summary
Name:CLOXACILLIN
Synonyms:[3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
Formula:C19 H18 Cl N3 O5 S
Formal charge:0
Formula weight:435.881 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits1.5.0(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C3N4C(=O)C(NC(=O)c2c(onc2c1ccccc1Cl)C)C4SC3(C)C
SMILES_CANONICALCACTVS3.341Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
SMILESCACTVS3.341Cc1onc(c2ccccc2Cl)c1C(=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(no1)c2ccccc2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
InChIInChI1.03InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
InChIKeyInChI1.03LQOLIRLGBULYKD-JKIFEVAISA-N

218853

PDB entries from 2024-04-24

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