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SummaryGeometryRelated PDB entries

YW5

Summary
Name:2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
Formula:C34 H31 F N4 O
Formal charge:0
Formula weight:530.635 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits2.0.72-[(~{R})-1~{H}-benzimidazol-2-yl-(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3~{H}-isoindol-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN1CCC(CC1)c1ccc(cc1)c1ccc2CN(C(c3cccc(F)c3)c3nc4ccccc4[NH]3)C(=O)c2c1
InChIInChI1.06InChI=1S/C34H31FN4O/c1-38-17-15-24(16-18-38)22-9-11-23(12-10-22)25-13-14-27-21-39(34(40)29(27)20-25)32(26-5-4-6-28(35)19-26)33-36-30-7-2-3-8-31(30)37-33/h2-14,19-20,24,32H,15-18,21H2,1H3,(H,36,37)/t32-/m1/s1
InChIKeyInChI1.06ZMKPSKAUYOLPIA-JGCGQSQUSA-N
SMILES_CANONICALCACTVS3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@H](c5cccc(F)c5)c6[nH]c7ccccc7n6)C(=O)c4c3
SMILESCACTVS3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([CH](c5cccc(F)c5)c6[nH]c7ccccc7n6)C(=O)c4c3
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cccc(c5)F)c6[nH]c7ccccc7n6
SMILESOpenEye OEToolkits2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cccc(c5)F)c6[nH]c7ccccc7n6

221051

PDB entries from 2024-06-12

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