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BioLiP Library

PDB CCD ID: 6GE
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N2 O3 S
InChI: InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)
InChIKey: BVHZLDLRNBQWRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(cc1Nc2ccnc3c2cc(cc3)S(=O)(=O)C)O
ACDLabs 12.01N(c2c1cc(ccc1ncc2)S(C)(=O)=O)c3cc(ccc3C)O
CACTVS 3.385Cc1ccc(O)cc1Nc2ccnc3ccc(cc23)[S](C)(=O)=O
Name:4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol
ChEMBL: CHEMBL237347
ZINC: ZINC000001491556
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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