Chemical Components in the PDB

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7AR : Summary

Code

7AR

One-letter code

X

Molecule name

(2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid

Systematic names

ProgramVersionName
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

Formula

C17 H11 Cl2 N O4

Formal charge

0

Molecular weight

364.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cccc(CC(N2C(c1c(cc(c(Cl)c1)Cl)C2=O)=O)C(=O)O)c3
SMILES CACTVS 3.385 OC(=O)[CH](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(C(=O)O)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C[C@H](C(=O)O)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl

IUPAC InChI

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

IUPAC InChI key

MYKVEESSMOYIFU-CQSZACIVSA-N
7AR

wwPDB Information

Atom count

35 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-26

Last modified at

2016-09-30

Status

Released

Obsoleted

Not Assigned