BioLiP

PDB

BioLiP

PDB CCD ID:

9IM

Number of entries in BioLiP:

Chemical formula:

C25 H19 Cl F4 N2 O2

InChI:

InChI=1S/C25H19ClF4N2O2/c1-25(2)17-7-6-13(23(33)31-11-15-20(29)9-14(27)10-21(15)30)8-22(17)32(24(25)34)12-16-18(26)4-3-5-19(16)28/h3-10H,11-12H2,1-2H3,(H,31,33)

InChIKey:

OEBVYNULNKSONR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(c2ccc(cc2N(C1=O)Cc3c(cccc3Cl)F)C(=O)NCc4c(cc(cc4F)F)F)C
CACTVS 3.385	CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c3cc(ccc13)C(=O)NCc4c(F)cc(F)cc4F
ACDLabs 12.01	Fc1cc(F)cc(F)c1CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)C

Name:

1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide

ChEMBL:

CHEMBL4743888

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).