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BioLiP

PDB CCD ID: XOJ
Number of entries in BioLiP: 2
Chemical formula: C27 H39 N7 O3
InChI: InChI=1S/C27H39N7O3/c1-8-34(9-2)12-10-11-28-25-29-17-19-15-22(18-13-20(36-6)16-21(14-18)37-7)24(30-23(19)31-25)32-26(35)33-27(3,4)5/h13-17H,8-12H2,1-7H3,(H3,28,29,30,31,32,33,35)
InChIKey: JZVDJULPDILYDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)CCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3
OpenEye OEToolkits 1.7.6CCN(CC)CCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC
Name:1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
ZINC: ZINC000263620634
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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