SEQ2FUN

BioLiP

PDB CCD ID: OWP
Number of entries in BioLiP: 1
Chemical formula: C31 H32 N6 O3
InChI: InChI=1S/C31H32N6O3/c1-39-27-17-21(15-24-18-34-31(33)36-30(24)32)14-22(29(27)40-2)12-13-28(38)37-26(16-20-8-4-3-5-9-20)25-11-7-6-10-23(25)19-35-37/h3-14,17-18,26,35H,15-16,19H2,1-2H3,(H4,32,33,34,36)/b13-12+/t26-/m0/s1
InChIKey: OSCKDSROOCELQQ-JYSHFMIGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3CN2)Cc4ccccc4)Cc5cnc(nc5N)N
CACTVS 3.385COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3NCc4ccccc4[CH]3Cc5ccccc5)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3CN2)Cc4ccccc4)Cc5cnc(nc5N)N
ACDLabs 12.01c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)\C=C\C(N3C(c4ccccc4CN3)Cc5ccccc5)=O)N
CACTVS 3.385COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3NCc4ccccc4[C@@H]3Cc5ccccc5)c1OC
Name:(2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).