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BioLiP

PDB CCD ID: OWG
Number of entries in BioLiP: 1
Chemical formula: C33 H38 N6 O6
InChI: InChI=1S/C33H38N6O6/c1-41-24-9-6-20(7-10-24)30-25-16-27(43-3)26(42-2)15-22(25)18-37-39(30)29(40)11-8-21-12-19(14-28(44-4)31(21)45-5)13-23-17-36-33(35)38-32(23)34/h6-7,9-10,12,14-17,30,37H,8,11,13,18H2,1-5H3,(H4,34,35,36,38)/t30-/m0/s1
InChIKey: LGRHLMMHEUVVCK-PMERELPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[CH]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1)[C@H]2c3cc(c(cc3CNN2C(=O)CCc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)OC)OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2c3cc(c(cc3CNN2C(=O)CCc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)OC)OC
CACTVS 3.385COc1ccc(cc1)[C@@H]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
ACDLabs 12.01c5(c(CCC(N1C(c2c(CN1)cc(OC)c(OC)c2)c3ccc(cc3)OC)=O)cc(Cc4c(nc(N)nc4)N)cc5OC)OC
Name:3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one
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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