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BioLiP

PDB CCD ID: U9Q
Number of entries in BioLiP: 10
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:
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)[S](=O)(=O)n2ccc3c(nc4ccccc4c23)N5CCNCC5
OpenEye OEToolkits 2.0.7c1ccc2c(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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