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BioLiP

PDB CCD ID: 0KI
Number of entries in BioLiP: 4
Chemical formula: C14 H14 Cl N O4
InChI: InChI=1S/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20)
InChIKey: OGDRVLRXQXXAKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cc2c(c([nH]c2c(c1)Cl)C(=O)O)CCC(=O)O
CACTVS 3.385CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2c1
Name:7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL5198094
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)(download the PDF file).
  • 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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