BioLiP

PDB

BioLiP

PDB CCD ID:

34R

Number of entries in BioLiP:

Chemical formula:

C30 H28 N6 O3

InChI:

InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m1/s1

InChIKey:

NFQBNKYRVDDBSW-DBQZHCBRSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N3N=Cc4ccccc4[C@H]3c5ccccc5)c1OC
CACTVS 3.370	COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5ccccc5)c1OC
OpenEye OEToolkits 1.7.6	COc1cc(cc(c1OC)/C=C/C(=O)N2[C@@H](c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N)N
ACDLabs 12.01	O=C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4
OpenEye OEToolkits 1.7.6	COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N)N

Name:

(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one;
(R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one

ZINC:

ZINC000043100698

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).