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Summary Geometry Related PDB entries

A1DCD

Summary

Name:	2-{3-[(1r,3r)-3-methoxy-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(1-methylcyclobutyl)amino]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
Formula:	C29 H32 F3 N5 O2
Formal charge:	0
Formula weight:	539.592 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-{3-[(1r,3r)-3-methoxy-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(1-methylcyclobutyl)amino]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits	3.1.0.0	2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3~{H}-isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cnnc1C1(CC(OC)C1)c1cc(ccc1)N1Cc2c(cc(cc2C(F)(F)F)CNC2(C)CCC2)C1=O
InChI	InChI	1.06	InChI=1S/C29H32F3N5O2/c1-27(8-5-9-27)33-15-18-10-22-23(24(11-18)29(30,31)32)16-37(25(22)38)20-7-4-6-19(12-20)28(13-21(14-28)39-3)26-35-34-17-36(26)2/h4,6-7,10-12,17,21,33H,5,8-9,13-16H2,1-3H3/t21-,28-
InChIKey	InChI	1.06	GXSZEJJGRAAVEG-BFZJZIARSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H]1C[C@@](C1)(c2cccc(c2)N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c6nncn6C
SMILES	CACTVS	3.385	CO[CH]1C[C](C1)(c2cccc(c2)N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c6nncn6C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(CCC1)NCc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)OC)c6nncn6C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CCC1)NCc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)OC)c6nncn6C

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PDB entries from 2026-07-01

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