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SummaryGeometryRelated PDB entries

A1BW7

Summary
Name:4-({6-cyclopropyl-8-[(2-methyl-1H-imidazol-1-yl)methyl]-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazol-3-yl}methyl)-2-methoxybenzonitrile
Formula:C27 H26 N6 O
Formal charge:0
Formula weight:450.535 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.524-({6-cyclopropyl-8-[(2-methyl-1H-imidazol-1-yl)methyl]-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazol-3-yl}methyl)-2-methoxybenzonitrile
OpenEye OEToolkits3.1.0.04-[[6-cyclopropyl-8-[(2-methylimidazol-1-yl)methyl]-4,5-dihydrobenzo[e]benzotriazol-3-yl]methyl]-2-methoxy-benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cc1nccn1Cc1cc2c(CCc3c2nnn3Cc2ccc(C#N)c(OC)c2)c(c1)C1CC1
InChIInChI1.06InChI=1S/C27H26N6O/c1-17-29-9-10-32(17)15-19-11-23(20-5-6-20)22-7-8-25-27(24(22)12-19)30-31-33(25)16-18-3-4-21(14-28)26(13-18)34-2/h3-4,9-13,20H,5-8,15-16H2,1-2H3
InChIKeyInChI1.06MMRIZPIUJGQPIL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(Cn2nnc3c2CCc4c(cc(Cn5ccnc5C)cc34)C6CC6)ccc1C#N
SMILESCACTVS3.385COc1cc(Cn2nnc3c2CCc4c(cc(Cn5ccnc5C)cc34)C6CC6)ccc1C#N
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1nccn1Cc2cc-3c(c(c2)C4CC4)CCc5c3nnn5Cc6ccc(c(c6)OC)C#N
SMILESOpenEye OEToolkits3.1.0.0Cc1nccn1Cc2cc-3c(c(c2)C4CC4)CCc5c3nnn5Cc6ccc(c(c6)OC)C#N

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PDB entries from 2026-03-18

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