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Summary Geometry Related PDB entries

8ZG

Summary

Name:	1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C21 H20 Cl F N4 O
Formal charge:	0
Formula weight:	398.861 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.6	1-[4-[6-chloranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c1ccccc1F)c(Cl)cc4c(N2CCN(CC2)C(=O)CC)ncnc4c3
InChI	InChI	1.03	InChI=1S/C21H20ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23/h3-6,11-13H,2,7-10H2,1H3
InChIKey	InChI	1.03	JPFKOCMCIFOGHK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4ccccc4F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4ccccc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4ccccc4F)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4ccccc4F)Cl

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건을2024-07-17부터공개중

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