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BioLiP

PDB CCD ID: JVY
Number of entries in BioLiP: 3
Chemical formula: C19 H21 N3 O3 S
InChI: InChI=1S/C19H21N3O3S/c1-12-19(13(2)25-21-12)14-10-17-16(8-5-9-20-17)18(11-14)26(23,24)22-15-6-3-4-7-15/h5,8-11,15,22H,3-4,6-7H2,1-2H3
InChIKey: XPVKQQFUIYGRLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S(=O)(=O)NC4CCCC4
ACDLabs 12.01c21ncccc1c(cc(c2)c3c(C)onc3C)S(NC4CCCC4)(=O)=O
Name:N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
ChEMBL: CHEMBL4567623
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).
  • 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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