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Summary Geometry Related PDB entries

A1JMO

Summary

Name:	2-[3-[(4-dimethylphosphorylphenyl)amino]prop-1-ynyl]-~{N}-(1-methylpiperidin-4-yl)-1-[2,2,2-tris(fluoranyl)ethyl]indol-4-amine
Formula:	C27 H32 F3 N4 O P
Formal charge:	0
Formula weight:	516.538 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[3-[(4-dimethylphosphorylphenyl)amino]prop-1-ynyl]-~{N}-(1-methylpiperidin-4-yl)-1-[2,2,2-tris(fluoranyl)ethyl]indol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H32F3N4OP/c1-33-16-13-21(14-17-33)32-25-7-4-8-26-24(25)18-22(34(26)19-27(28,29)30)6-5-15-31-20-9-11-23(12-10-20)36(2,3)35/h4,7-12,18,21,31-32H,13-17,19H2,1-3H3
InChIKey	InChI	1.06	TWHPNHHZQSJOEI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c(cc23)C#CCNc4ccc(cc4)[P](C)(C)=O
SMILES	CACTVS	3.385	CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c(cc23)C#CCNc4ccc(cc4)[P](C)(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)Nc2cccc3c2cc(n3CC(F)(F)F)C#CCNc4ccc(cc4)P(=O)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)Nc2cccc3c2cc(n3CC(F)(F)F)C#CCNc4ccc(cc4)P(=O)(C)C

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