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SummaryGeometryRelated PDB entries

Z3N

Summary
Name:2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
Formula:C30 H34 F3 N5 O
Formal charge:0
Formula weight:537.619 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cn1cnnc1C1(CC(C)C1)c1cc(ccc1)N1Cc2c(cc(cc2C(F)(F)F)CN2CCCC(C)C2)C1=O
InChIInChI1.06InChI=1S/C30H34F3N5O/c1-19-6-5-9-37(15-19)16-21-10-24-25(26(11-21)30(31,32)33)17-38(27(24)39)23-8-4-7-22(12-23)29(13-20(2)14-29)28-35-34-18-36(28)3/h4,7-8,10-12,18-20H,5-6,9,13-17H2,1-3H3/t19-,20-,29+/m0/s1
InChIKeyInChI1.06HUOLMBXGHHSYHC-QWQFASRJSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1CCCN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C
SMILESCACTVS3.385C[CH]1CCCN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C
SMILESOpenEye OEToolkits2.0.7CC1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C

221051

PDB entries from 2024-06-12

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