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

7AR

Summary

Name:	(2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
Formula:	C17 H11 Cl2 N O4
Formal charge:	0
Formula weight:	364.18 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
OpenEye OEToolkits	2.0.6	(2~{R})-2-[5,6-bis(chloranyl)-1,3-bis(oxidanylidene)isoindol-2-yl]-3-phenyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cccc(CC(N2C(c1c(cc(c(Cl)c1)Cl)C2=O)=O)C(=O)O)c3
InChI	InChI	1.03	InChI=1S/C17H11Cl2NO4/c18-12-7-10-11(8-13(12)19)16(22)20(15(10)21)14(17(23)24)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,23,24)/t14-/m1/s1
InChIKey	InChI	1.03	MYKVEESSMOYIFU-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O
SMILES	CACTVS	3.385	OC(=O)[CH](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C[C@H](C(=O)O)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CC(C(=O)O)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon