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Summary Geometry Related PDB entries

A1ARZ

Summary

Name:	2-methyl-2-{5-[(3-{4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl}prop-2-yn-1-yl)amino]pyridin-2-yl}propanenitrile
Formula:	C28 H31 F3 N6
Formal charge:	0
Formula weight:	508.581 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-2-{5-[(3-{4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl}prop-2-yn-1-yl)amino]pyridin-2-yl}propanenitrile
OpenEye OEToolkits	2.0.7	2-methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-[2,2,2-tris(fluoranyl)ethyl]indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCC(Nc2cccc3n(CC(F)(F)F)c(C#CCNc4ccc(nc4)C(C)(C)C#N)cc23)CC1
InChI	InChI	1.06	InChI=1S/C28H31F3N6/c1-27(2,18-32)26-10-9-21(17-34-26)33-13-5-6-22-16-23-24(35-20-11-14-36(3)15-12-20)7-4-8-25(23)37(22)19-28(29,30)31/h4,7-10,16-17,20,33,35H,11-15,19H2,1-3H3
InChIKey	InChI	1.06	ZEIVMOHWKJFVMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c(cc23)C#CCNc4ccc(nc4)C(C)(C)C#N
SMILES	CACTVS	3.385	CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c(cc23)C#CCNc4ccc(nc4)C(C)(C)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C#N)c1ccc(cn1)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCN(CC4)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C#N)c1ccc(cn1)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCN(CC4)C

251801

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