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SummaryGeometryRelated PDB entries

A1I3Y

Summary
Name:(1,1-dimethyl-3,4-dihydroisochromen-6-yl)-[4-(3-phenyl-1~{H}-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
Formula:C25 H28 N4 O2
Formal charge:0
Formula weight:416.515 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1,1-dimethyl-3,4-dihydroisochromen-6-yl)-[4-(3-phenyl-1~{H}-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C25H28N4O2/c1-25(2)21-9-8-20(16-19(21)12-15-31-25)24(30)29-13-10-18(11-14-29)23-26-22(27-28-23)17-6-4-3-5-7-17/h3-9,16,18H,10-15H2,1-2H3,(H,26,27,28)
InChIKeyInChI1.06ICLJOLOALCFSFR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)OCCc2cc(ccc12)C(=O)N3CCC(CC3)c4[nH]nc(n4)c5ccccc5
SMILESCACTVS3.385CC1(C)OCCc2cc(ccc12)C(=O)N3CCC(CC3)c4[nH]nc(n4)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(c2ccc(cc2CCO1)C(=O)N3CCC(CC3)c4[nH]nc(n4)c5ccccc5)C
SMILESOpenEye OEToolkits2.0.7CC1(c2ccc(cc2CCO1)C(=O)N3CCC(CC3)c4[nH]nc(n4)c5ccccc5)C

250059

PDB entries from 2026-03-04

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