BioLiP

PDB

BioLiP

PDB CCD ID:

RDR

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl N4 O4 S2

InChI:

InChI=1S/C22H21ClN4O4S2/c23-17-2-1-15-10-22(32-20(15)11-17)33(30,31)26-6-5-25(21(29)14-26)13-18-9-16-12-24-4-3-19(16)27(18)7-8-28/h1-4,9-12,28H,5-8,13-14H2

InChIKey:

NZNFLUOJACWZKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OCCn1c(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)cc5cnccc15
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(s2)S(=O)(=O)[N@]3CCN(C(=O)C3)Cc4cc5cnccc5n4CCO)Cl
ACDLabs 10.04	O=C3N(Cc2cc1cnccc1n2CCO)CCN(C3)S(=O)(=O)c5sc4cc(Cl)ccc4c5
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(s2)S(=O)(=O)N3CCN(C(=O)C3)Cc4cc5cnccc5n4CCO)Cl

Name:

4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-HYDROXYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL}PIPERAZIN-2-ONE

ChEMBL:

CHEMBL157813

ZINC:

ZINC000002047638

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).