English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

94C

Summary

Name:	1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:	C21 H19 Cl F2 N4 O
Formal charge:	0
Formula weight:	416.852 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H19ClF2N4O/c1-2-17(29)27-7-9-28(10-8-27)21-14-11-15(22)18(13-5-3-4-6-16(13)23)19(24)20(14)25-12-26-21/h3-6,11-12H,2,7-10H2,1H3
InChIKey	InChI	1.03	YGUHAAHXXMAGAS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4F)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4F)Cl

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon