Chemical Components in the PDB

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CLI : Summary

Code

CLI

One-letter code

X

Molecule name

3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID

Synonyms

MDL-29951

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.5.0 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

Formula

C12 H9 Cl2 N O4

Formal charge

0

Molecular weight

302.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc2c(c(Cl)c1)c(c(C(=O)O)n2)CCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl
Canonical SMILES CACTVS 3.341 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl

IUPAC InChI

InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

IUPAC InChI key

KNBSYZNKEAWABY-UHFFFAOYSA-N
CLI

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-12

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned