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BioLiP

PDB CCD ID: J43
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl N4 O3 S2
InChI: InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)
InChIKey: KJYFMIWARJDIAU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)[S](N)(=O)=O)n1
ACDLabs 12.01O=S(=O)(N)c2ccc(Nc1nc(SC)nc(Cl)c1C=O)cc2
OpenEye OEToolkits 1.7.0CSc1nc(c(c(n1)Cl)C=O)Nc2ccc(cc2)S(=O)(=O)N
Name:4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide;
4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide
ChEMBL: CHEMBL1233721
ZINC: ZINC000058639013
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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