CLI

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

Created: 2002-04-12
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count0
Bond Count29
Aromatic Bond Count10
2D diagram of CLI
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Chemical Component Summary

Name3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID
SynonymsMDL-29951
Systematic Name (OpenEye OEToolkits)3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
FormulaC12 H9 Cl2 N O4
Molecular Weight302.11
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc1cc2c(c(Cl)c1)c(c(C(=O)O)n2)CCC(=O)O
SMILESCACTVS3.341OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl
Canonical SMILESCACTVS3.341 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl
InChIInChI1.03 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)
InChIKeyInChI1.03 KNBSYZNKEAWABY-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB04175 
NameMdl-29951
Groups experimental
SynonymsMdl-29951
Categories
  • Acids, Acyclic
  • Fatty Acids
  • Fatty Acids, Volatile
  • Heterocyclic Compounds, Fused-Ring
  • Lipids
CAS number101861-63-6

Drug Targets

NameTarget SequencePharmacological ActionActions
Fructose-1,6-bisphosphatase 1MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVR...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL31344
PubChem 446916
ChEMBL CHEMBL31344