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BioLiP

PDB CCD ID: T0X
Number of entries in BioLiP: 1
Chemical formula: C17 H11 Cl N2 O2
InChI: InChI=1S/C17H11ClN2O2/c1-9-13(17(21)22)7-14(12-4-5-20-16(9)12)10-2-3-15(18)11(6-10)8-19/h2-7,20H,1H3,(H,21,22)
InChIKey: WKRMVDGCONSBRA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)C#N)Cl)C(=O)O
CACTVS 3.385Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)c(c3)C#N
Name:4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
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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