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Summary Geometry Related PDB entries

A1CQ2

Summary

Name:	1-(4-{(7M)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-chloroquinazolin-4-yl}piperazin-1-yl)propan-1-one
Formula:	C21 H20 Cl F3 N6 O
Formal charge:	0
Formula weight:	464.871 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-(4-{(7M)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-chloroquinazolin-4-yl}piperazin-1-yl)propan-1-one
OpenEye OEToolkits	3.1.0.0	1-[4-[7-[6-azanyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloranyl-quinazolin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(CC)N1CCN(CC1)c1ncnc2cc(c3nc(N)ccc3C(F)(F)F)c(Cl)cc12
InChI	InChI	1.06	InChI=1S/C21H20ClF3N6O/c1-2-18(32)30-5-7-31(8-6-30)20-13-9-15(22)12(10-16(13)27-11-28-20)19-14(21(23,24)25)3-4-17(26)29-19/h3-4,9-11H,2,5-8H2,1H3,(H2,26,29)
InChIKey	InChI	1.06	HYVDIXYPGCIEBX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4nc(N)ccc4C(F)(F)F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4nc(N)ccc4C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc(n4)N)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc(n4)N)C(F)(F)F)Cl

250359

PDB entries from 2026-03-11

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