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BioLiP

PDB CCD ID: CJJ
Number of entries in BioLiP: 5
Chemical formula: C14 H13 Cl N6 O2 S2
InChI: InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)
InChIKey: KRMDPWLIHGQVGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(c3ncc(c(Nc1cc(nn1)C2CC2)n3)Cl)ccc(s4)S(=O)(=O)N
OpenEye OEToolkits 2.0.6c1cc(sc1c2ncc(c(n2)Nc3cc([nH]n3)C4CC4)Cl)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1sc(cc1)c2ncc(Cl)c(Nc3cc([nH]n3)C4CC4)n2
Name:5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide
ChEMBL: CHEMBL4162308
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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