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

ZES

Summary

Name:	[3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIHYDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID
Formula:	C17 H11 Br Cl F N2 O4
Formal charge:	0
Formula weight:	441.636 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[3-(4-bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl]acetic acid
OpenEye OEToolkits	1.5.0	2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(c(F)c1)CN3C(=O)c2c(cc(Cl)cc2)N(C3=O)CC(=O)O
SMILES_CANONICAL	CACTVS	3.341	OC(=O)CN1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c3ccc(Cl)cc13
SMILES	CACTVS	3.341	OC(=O)CN1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c3ccc(Cl)cc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc1Cl)N(C(=O)N(C2=O)Cc3ccc(cc3F)Br)CC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1Cl)N(C(=O)N(C2=O)Cc3ccc(cc3F)Br)CC(=O)O
InChI	InChI	1.03	InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
InChIKey	InChI	1.03	SXONDGSPUVNZLO-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon