BioLiP

PDB

BioLiP

PDB CCD ID:

53J

Number of entries in BioLiP:

Chemical formula:

C28 H30 N6 O3

InChI:

InChI=1S/C28H30N6O3/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/h5-12,14-16,23H,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m0/s1

InChIKey:

LEKSMFBSZBQJBZ-ZUTVHTERSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3C=C(C)C)c1OC
ACDLabs 12.01	O=C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4\C=C(/C)C
OpenEye OEToolkits 1.7.6	CC(=CC1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N)C
CACTVS 3.370	COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c1OC
OpenEye OEToolkits 1.7.6	CC(=C[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N)C

Name:

(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one;
(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl)pr op-2-en-1-one

ZINC:

ZINC000095920940

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).