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BioLiP

PDB CCD ID: 511
Number of entries in BioLiP: 4
Chemical formula: C18 H14 Cl N O4
InChI: InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
InChIKey: DHEMTWWLRLOBKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)c(cn2C(=O)c3ccc(cc3)Cl)CC(=O)O
ACDLabs 12.01Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3)CC(=O)O
Name:[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid;
2'-desmethyl-indomethacin
ChEMBL: CHEMBL503179
ZINC: ZINC000004298622
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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