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BioLiP Library

PDB CCD ID: 52I
Number of entries in BioLiP: 2
Chemical formula: C28 H32 N6 O3
InChI: InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m1/s1
InChIKey: ZISYTWICFLBNJQ-JJNABOQBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N
OpenEye OEToolkits 1.7.6CC(C)C[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N
CACTVS 3.370COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@H]3CC(C)C)c1OC
ACDLabs 12.01O=C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C
CACTVS 3.370COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3CC(C)C)c1OC
Name:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2 -en-1-one;
(R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one
ZINC: ZINC000084668989
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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