BioLiP

PDB

BioLiP

PDB CCD ID:

XMI

Number of entries in BioLiP:

Chemical formula:

C25 H27 Cl N4 O3 S

InChI:

InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-16-24(4-2-20(21)15-22)34(32,33)30-14-13-29(25(31)18-30)17-19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,15-16,19H,7-8,11-14,17-18H2

InChIKey:

BKWIJYNQPXKNMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5CCN(c4ccncc4)CC5
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5
CACTVS 3.341	Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3CCN(CC4CCN(CC4)c5ccncc5)C(=O)C3

Name:

4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

ZINC:

ZINC000000592853

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).