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BioLiP

PDB CCD ID: 7MV
Number of entries in BioLiP: 1
Chemical formula: C23 H18 Cl F N2 O
InChI: InChI=1S/C23H18ClFN2O/c24-20-8-6-17(12-21(20)25)15-27-11-10-18-13-19(7-9-22(18)27)23(28)26-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,26,28)
InChIKey: BYYJMWFBVAZQMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(Cn2ccc3cc(ccc23)C(=O)NCc4ccccc4)ccc1Cl
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)c2ccc3c(c2)ccn3Cc4ccc(c(c4)F)Cl
ACDLabs 12.01C(c1ccccc1)NC(=O)c4ccc3c(ccn3Cc2cc(c(cc2)Cl)F)c4
Name:N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide
ZINC: ZINC000584905353
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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