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SummaryGeometryRelated PDB entries

EK2

Summary
Name:{4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone
Formula:C18 H16 Cl2 N4 O2
Formal charge:0
Formula weight:391.251 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone
OpenEye OEToolkits1.7.6[4-[4-[3,5-bis(chloranyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-morpholin-4-yl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c3cc(c2c(c1cc(Cl)cc(Cl)c1)cnn2)cn3)N4CCOCC4
InChIInChI1.03InChI=1S/C18H16Cl2N4O2/c19-13-5-11(6-14(20)8-13)15-10-22-23-17(15)12-7-16(21-9-12)18(25)24-1-3-26-4-2-24/h5-10,21H,1-4H2,(H,22,23)
InChIKeyInChI1.03BLRDCIBLWJFEDC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)N4CCOCC4
SMILESCACTVS3.370Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)N4CCOCC4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1c(cc(cc1Cl)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4
SMILESOpenEye OEToolkits1.7.6c1c(cc(cc1Cl)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4

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PDB entries from 2024-07-10

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