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BioLiP

PDB CCD ID: 5W1
Number of entries in BioLiP: 1
Chemical formula: C26 H33 Cl F N7 O2 S
InChI: InChI=1S/C26H33ClFN7O2S/c1-17-16-29-25(31-18-7-9-23(21(28)14-18)35-12-10-34(5)11-13-35)32-24(17)30-19-6-8-20(27)22(15-19)33-38(36,37)26(2,3)4/h6-9,14-16,33H,10-13H2,1-5H3,(H2,29,30,31,32)
InChIKey: QHSBHADJYBAJTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)N4CCN(CC4)C
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
Name:~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
ZINC: ZINC000584905300
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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