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BioLiP

PDB CCD ID: 70N
Number of entries in BioLiP: 1
Chemical formula: C28 H26 F2 N6 O3 S
InChI: InChI=1S/C28H26F2N6O3S/c1-34-8-10-36(11-9-34)40(38,39)25-14-23(30)22(29)13-20(25)17-6-7-24-21(12-17)26(33-28(31)32-24)27(37)35-15-18-4-2-3-5-19(18)16-35/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33)
InChIKey: XRKSHBADVMPKKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3
OpenEye OEToolkits 2.0.5CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5)F)F
Name:[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
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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