BioLiP

PDB

BioLiP

PDB CCD ID:

35I

Number of entries in BioLiP:

Chemical formula:

C27 H27 F3 N6 O3

InChI:

InChI=1S/C27H27F3N6O3/c1-38-22-13-16(12-19-14-33-26(32)35-25(19)31)11-17(24(22)39-2)7-8-23(37)36-21(9-10-27(28,29)30)20-6-4-3-5-18(20)15-34-36/h3-8,11,13-15,21H,9-10,12H2,1-2H3,(H4,31,32,33,35)/b8-7+/t21-/m0/s1

InChIKey:

YOZBLXHLSFVRNH-CQQBXOTJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)CCC4c1c(cccc1)C=NN4C(=O)\C=C\c2cc(cc(OC)c2OC)Cc3cnc(nc3N)N
CACTVS 3.370	COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N3N=Cc4ccccc4[C@@H]3CCC(F)(F)F)c1OC
CACTVS 3.370	COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3CCC(F)(F)F)c1OC
OpenEye OEToolkits 1.7.6	COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3C=N2)CCC(F)(F)F)Cc4cnc(nc4N)N
OpenEye OEToolkits 1.7.6	COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)CCC(F)(F)F)Cc4cnc(nc4N)N

Name:

(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl ]prop-2-en-1-one;
(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl)pro p-2-en-1-one

ZINC:

ZINC000084710231

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).