BioLiP

PDB

BioLiP

PDB CCD ID:

XMJ

Number of entries in BioLiP:

Chemical formula:

C23 H27 Cl N4 O3 S

InChI:

InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+

InChIKey:

QLHUDNKWOSQSMK-CXUHLZMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C=CS(=O)(=O)N2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)Cl
OpenEye OEToolkits 1.5.0	c1cc(ccc1\C=C\S(=O)(=O)[N@]2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)Cl
CACTVS 3.341	Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC3CCN(CC3)c4ccncc4)C(=O)C2
ACDLabs 10.04	Clc1ccc(cc1)\C=C\S(=O)(=O)N2CC(=O)N(CC2)CC4CCN(c3ccncc3)CC4
CACTVS 3.341	Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(CC3CCN(CC3)c4ccncc4)C(=O)C2

Name:

4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

DrugBank:

DB08745

ZINC:

ZINC000003581119

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).