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BioLiP

PDB CCD ID: CLI
Number of entries in BioLiP: 2
Chemical formula: C12 H9 Cl2 N O4
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)
InChIKey: KNBSYZNKEAWABY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
ACDLabs 10.04Clc1cc2c(c(Cl)c1)c(c(C(=O)O)n2)CCC(=O)O
OpenEye OEToolkits 1.5.0c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl
Name:3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID;
MDL-29951
ChEMBL: CHEMBL31344
DrugBank: DB04175
ZINC: ZINC000000004763
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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