BioLiP

PDB

BioLiP

PDB CCD ID:

S51

Number of entries in BioLiP:

Chemical formula:

C26 H25 N3 O

InChI:

InChI=1S/C26H25N3O/c30-26(28-17-15-27-16-18-28)25-22-13-7-8-14-23(22)29(21-11-5-2-6-12-21)24(25)19-20-9-3-1-4-10-20/h1-14,27H,15-19H2

InChIKey:

FYDPGAJRQXSCCK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)Cc2c(c3ccccc3n2c4ccccc4)C(=O)N5CCNCC5
CACTVS 3.370	O=C(N1CCNCC1)c2c(Cc3ccccc3)n(c4ccccc4)c5ccccc25
ACDLabs 12.01	O=C(c3c1ccccc1n(c2ccccc2)c3Cc4ccccc4)N5CCNCC5

Name:

2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole;
(2-Benzyl-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone

ChEMBL:

CHEMBL1235802

ZINC:

ZINC000058660699

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).