BioLiP

PDB

BioLiP

PDB CCD ID:

FT7

Number of entries in BioLiP:

Chemical formula:

C27 H26 F2 N2 O

InChI:

InChI=1S/C27H26F2N2O/c1-4-25(19-8-6-5-7-9-19)30-27(32)20-11-13-26-23(14-20)17(2)18(3)31(26)16-21-10-12-22(28)15-24(21)29/h5-15,25H,4,16H2,1-3H3,(H,30,32)/t25-/m1/s1

InChIKey:

BLRMZPQNLCVHEV-RUZDIDTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4F)F)C)C
OpenEye OEToolkits 2.0.6	CC[C@H](c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4F)F)C)C
CACTVS 3.385	CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(F)cc3F)c(C)c(C)c2c1)c4ccccc4
CACTVS 3.385	CC[CH](NC(=O)c1ccc2n(Cc3ccc(F)cc3F)c(C)c(C)c2c1)c4ccccc4
ACDLabs 12.01	CCC(c1ccccc1)NC(=O)c2ccc4c(c2)c(c(C)n4Cc3c(F)cc(cc3)F)C

Name:

1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide

ZINC:

ZINC000205997535

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).