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BioLiP

PDB CCD ID: G6G
Number of entries in BioLiP: 2
Chemical formula: C35 H37 N9 O2
InChI: InChI=1S/C35H37N9O2/c1-24-6-11-28(39-34(45)26-9-7-25(8-10-26)22-44-19-17-43(2)18-20-44)21-31(24)41-32-30(5-4-16-36-32)33-37-23-38-35(42-33)40-27-12-14-29(46-3)15-13-27/h4-16,21,23H,17-20,22H2,1-3H3,(H,36,41)(H,39,45)(H,37,38,40,42)
InChIKey: GYWHBDTXHKFFLF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)cc1
ACDLabs 10.04O=C(Nc4ccc(c(Nc3ncccc3c1ncnc(n1)Nc2ccc(OC)cc2)c4)C)c5ccc(cc5)CN6CCN(CC6)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c5ccc(cc5)CN6CCN(CC6)C
Name:N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
ChEMBL: CHEMBL1214254
ZINC: ZINC000039260281
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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