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

ZUE

Summary

Name:	3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid
Formula:	C21 H20 Cl N3 O5
Formal charge:	0
Formula weight:	429.854 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid
OpenEye OEToolkits	2.0.7	3-[8-chloranyl-3-[2-[(2-methoxyphenyl)methylamino]-2-oxidanylidene-ethyl]-4-oxidanylidene-quinazolin-2-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccccc1CNC(=O)CN1C(=Nc2c(cccc2Cl)C1=O)CCC(=O)O
InChI	InChI	1.06	InChI=1S/C21H20ClN3O5/c1-30-16-8-3-2-5-13(16)11-23-18(26)12-25-17(9-10-19(27)28)24-20-14(21(25)29)6-4-7-15(20)22/h2-8H,9-12H2,1H3,(H,23,26)(H,27,28)
InChIKey	InChI	1.06	YLHSFRZHEMHKAF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1CNC(=O)CN2C(=O)c3cccc(Cl)c3N=C2CCC(O)=O
SMILES	CACTVS	3.385	COc1ccccc1CNC(=O)CN2C(=O)c3cccc(Cl)c3N=C2CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccccc1CNC(=O)CN2C(=Nc3c(cccc3Cl)C2=O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccccc1CNC(=O)CN2C(=Nc3c(cccc3Cl)C2=O)CCC(=O)O

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon