BioLiP

PDB

BioLiP

PDB CCD ID:

A1L5P

Number of entries in BioLiP:

Chemical formula:

C22 H25 N3 O2 S

InChI:

InChI=1S/C22H25N3O2S/c26-21(20-14-15-6-2-1-3-9-19(15)28-20)24-12-10-16(11-13-24)25-18-8-5-4-7-17(18)23-22(25)27/h4-5,7-8,14,16H,1-3,6,9-13H2,(H,23,27)

InChIKey:

AXWRAIIIBRLXBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1Nc2ccccc2N1C3CCN(CC3)C(=O)c4sc5CCCCCc5c4
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)NC(=O)N2C3CCN(CC3)C(=O)c4cc5c(s4)CCCCC5

Name:

3-[1-(5,6,7,8-tetrahydro-4~{H}-cyclohepta[b]thiophen-2-ylcarbonyl)piperidin-4-yl]-1~{H}-benzimidazol-2-one

ChEMBL:

CHEMBL4576320

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).