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BioLiP

PDB CCD ID: QZ3
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N4 O3 S
InChI: InChI=1S/C19H18N4O3S/c1-4-13-9-16-17(11(2)21-13)18(15(10-20)19(24)22-16)12-5-7-14(8-6-12)23-27(3,25)26/h5-9,23H,4H2,1-3H3,(H,22,24)
InChIKey: RGARWRHBMWUMJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(cc3)NS(=O)(=O)C
ACDLabs 12.01O=S(=O)(Nc3ccc(C=2c1c(nc(cc1NC(=O)C=2C#N)CC)C)cc3)C
CACTVS 3.385CCc1cc2NC(=O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)C#N
Name:N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHENYL]METHANESULFONAMIDE
ChEMBL: CHEMBL3394242
ZINC: ZINC000230584217
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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