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BioLiP

PDB CCD ID: 066
Number of entries in BioLiP: 1
Chemical formula: C27 H26 N4 O5 S
InChI: InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
InChIKey: JFHROPTYMMSOLG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc(c(c3c2)Nc4cccc(OC)c4)C(=O)N)C
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1ncc(c2Nc3cccc(c3)OC)C(=O)N)S(=O)(=O)c4cccc(c4)C(=O)N(C)C
CACTVS 3.341COc1cccc(Nc2c(cnc3c(C)cc(cc23)[S](=O)(=O)c4cccc(c4)C(=O)N(C)C)C(N)=O)c1
Name:6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
ChEMBL: CHEMBL570015
DrugBank: DB12137
ZINC: ZINC000006717510
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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