BioLiP

PDB

BioLiP

PDB CCD ID:

A1A05

Number of entries in BioLiP:

Chemical formula:

C16 H15 F2 N3 O6 P2 S

InChI:

InChI=1S/C16H15F2N3O6P2S/c17-16(18)6-11(16)8-1-3-9(4-2-8)12-5-10-13(19-7-20-14(10)30-12)21-15(28(22,23)24)29(25,26)27/h1-5,7,11,15H,6H2,(H,19,20,21)(H2,22,23,24)(H2,25,26,27)

InChIKey:

VVDXYOLRKZUNHL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)[C@@H]4CC4(F)F
CACTVS 3.385	O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)[CH]4CC4(F)F)[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)C(Nc1ncnc2sc(cc12)c1ccc(cc1)C1CC1(F)F)P(=O)(O)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4(F)F
CACTVS 3.385	O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)[C@H]4CC4(F)F)[P](O)(O)=O

Name:

{[(6-{4-[(1R)-2,2-difluorocyclopropyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)

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).