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SummaryGeometryRelated PDB entries

8S9

Summary
Name:3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid
Formula:C22 H13 Cl2 N O3
Formal charge:0
Formula weight:410.25 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.63-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H13Cl2NO3/c23-17-10-9-14(12-18(17)24)19-20(13-5-2-1-3-6-13)28-21(25-19)15-7-4-8-16(11-15)22(26)27/h1-12H,(H,26,27)
InChIKeyInChI1.03PQUPXYCKNHJSHO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4
SMILESCACTVS3.385OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4)Cl)Cl
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4)Cl)Cl

225399

PDB entries from 2024-09-25

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