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BioLiP

PDB CCD ID: OWM
Number of entries in BioLiP: 1
Chemical formula: C29 H32 N6 O5
InChI: InChI=1S/C29H32N6O5/c1-37-22-12-19-15-33-35(26(17-5-6-17)21(19)13-23(22)38-2)25(36)8-7-18-9-16(11-24(39-3)27(18)40-4)10-20-14-32-29(31)34-28(20)30/h7-9,11-15,17,26H,5-6,10H2,1-4H3,(H4,30,31,32,34)/b8-7+/t26-/m1/s1
InChIKey: WEOHMFQXNAIIAE-DIJOXEGBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)C=CC(=O)N2C(c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(nc5N)N
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)/C=C/C(=O)N2[C@@H](c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(nc5N)N
ACDLabs 12.01c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3)cc(c(c4)OC)OC)C5CC5)N
CACTVS 3.385COc1cc2C=NN([CH](C3CC3)c2cc1OC)C(=O)C=Cc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
CACTVS 3.385COc1cc2C=NN([C@H](C3CC3)c2cc1OC)C(=O)\C=C\c4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
Name:(2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-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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