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BioLiP

PDB CCD ID: SJ9
Number of entries in BioLiP: 1
Chemical formula: C24 H18 Cl F N2 O3
InChI: InChI=1S/C24H18ClFN2O3/c25-19-8-6-16(10-20(19)26)14-28-21-9-7-17(11-18(21)12-22(28)24(30)31)23(29)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,27,29)(H,30,31)
InChIKey: QNQATVBNODOSPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc2cc(ccc2n1Cc1ccc(Cl)c(F)c1)C(=O)NCc1ccccc1
CACTVS 3.385OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(F)c3)C(=O)NCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)c2ccc3c(c2)cc(n3Cc4ccc(c(c4)F)Cl)C(=O)O
Name:5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-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)(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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