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BioLiP

PDB CCD ID: ZGY
Number of entries in BioLiP: 2
Chemical formula: C19 H15 Br F N7 O3 S
InChI: InChI=1S/C19H15BrFN7O3S/c20-13-10-24-19(26-11-4-6-12(7-5-11)32(30,31)25-9-8-22)28-18(13)27-15-3-1-2-14(21)16(15)17(23)29/h1-7,10,25H,9H2,(H2,23,29)(H2,24,26,27,28)
InChIKey: JFPLXLDERUBJPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)C(=O)N)Nc2c(cnc(n2)Nc3ccc(cc3)S(=O)(=O)NCC#N)Br
CACTVS 3.385NC(=O)c1c(F)cccc1Nc2nc(Nc3ccc(cc3)[S](=O)(=O)NCC#N)ncc2Br
ACDLabs 12.01NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(cc2)S(=O)(=O)NCC#N)ncc1Br
Name:2-[(5-bromo-2-{4-[(cyanomethyl)sulfamoyl]anilino}pyrimidin-4-yl)amino]-6-fluorobenzamide
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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