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Summary Geometry Related PDB entries

A1BQW

Summary

Name:	2-amino-3-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide
Formula:	C24 H21 F3 N6 O
Formal charge:	0
Formula weight:	466.458 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-amino-3-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide
OpenEye OEToolkits	3.1.0.0	2-azanyl-3-methyl-~{N}-[(1~{R})-1-pyrimidin-2-ylethyl]-~{N}-[[5-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc2cc(ccc2nc1N)C(=O)N(Cc1ccc(cn1)C(F)(F)F)C(C)c1ncccn1
InChI	InChI	1.06	InChI=1S/C24H21F3N6O/c1-14-10-17-11-16(4-7-20(17)32-21(14)28)23(34)33(15(2)22-29-8-3-9-30-22)13-19-6-5-18(12-31-19)24(25,26)27/h3-12,15H,13H2,1-2H3,(H2,28,32)/t15-/m1/s1
InChIKey	InChI	1.06	QRZCNKOBDDQUAP-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2)c4ncccn4
SMILES	CACTVS	3.385	C[CH](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2)c4ncccn4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)[C@H](C)c4ncccn4
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)C(C)c4ncccn4

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PDB entries from 2026-01-21

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