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SummaryGeometryRelated PDB entries

82A

Summary
Name:(S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
Formula:C22 H17 Cl2 F N4 O2
Formal charge:0
Formula weight:459.3 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits1.5.0N-[(1S)-1-(3-chloro-4-fluoro-phenyl)-2-hydroxy-ethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1ccc(cc1Cl)C(NC(=O)c4cc(c3nncc3c2cc(Cl)ccc2)cn4)CO
SMILES_CANONICALCACTVS3.341OC[C@@H](NC(=O)c1[nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4
SMILESCACTVS3.341OC[CH](NC(=O)c1[nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)N[C@H](CO)c4ccc(c(c4)Cl)F
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F
InChIInChI1.03InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1
InChIKeyInChI1.03YMUYGRBBEDYUOP-HXUWFJFHSA-N

224931

数据于2024-09-11公开中

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