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Summary Geometry Related PDB entries

WX0

Summary

Name:	1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one
Formula:	C23 H22 F3 N5 O
Formal charge:	0
Formula weight:	441.449 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7~{H}-pyrrolo[2,3-b]pyridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H22F3N5O/c1-13-9-22(10-13,21-29-27-12-31(21)3)15-6-4-5-14(7-15)16-8-17-18(23(24,25)26)11-30(2)19(17)28-20(16)32/h4-8,11-13H,9-10H2,1-3H3,(H,28,32)/t13-,22+
InChIKey	InChI	1.06	QPXAPWFYSQHTAQ-NHPVSCMHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1C[C@](C1)(c2cccc(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nncn5C
SMILES	CACTVS	3.385	C[CH]1C[C](C1)(c2cccc(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nncn5C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1CC(C1)(c2cccc(c2)C3=Cc4c(cn(c4NC3=O)C)C(F)(F)F)c5nncn5C
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(C1)(c2cccc(c2)C3=Cc4c(cn(c4NC3=O)C)C(F)(F)F)c5nncn5C

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