BioLiP

PDB

BioLiP

PDB CCD ID:

U9Q

Number of entries in BioLiP:

Chemical formula:

C21 H19 Cl N4 O2 S

InChI:

InChI=1S/C21H19ClN4O2S/c22-15-4-3-5-16(14-15)29(27,28)26-11-8-18-20(26)17-6-1-2-7-19(17)24-21(18)25-12-9-23-10-13-25/h1-8,11,14,23H,9-10,12-13H2

InChIKey:

MUFITXOADYQFSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(c1)[S](=O)(=O)n2ccc3c(nc4ccccc4c23)N5CCNCC5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c3c(ccn3S(=O)(=O)c4cccc(c4)Cl)c(n2)N5CCNCC5

Name:

1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline

ChEMBL:

CHEMBL4846153

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).