BioLiP

PDB

BioLiP

PDB CCD ID:

XMF

Number of entries in BioLiP:

Chemical formula:

C26 H29 Cl N4 O4 S

InChI:

InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)36(34,35)31-14-13-30(25(33)17-31)18-26(19-32)7-11-29(12-8-26)23-5-9-28-10-6-23/h1-6,9-10,15-16,32H,7-8,11-14,17-19H2

InChIKey:

ZRGAURKJCJQBQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)CO
ACDLabs 10.04	Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(CCN(c4ccncc4)CC5)CO
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)CO
CACTVS 3.341	OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4

Name:

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

ZINC:

ZINC000029042560

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).