BioLiP

PDB

BioLiP

PDB CCD ID:

AYD

Number of entries in BioLiP:

Chemical formula:

C11 H20 N4 O7 P2

InChI:

InChI=1S/C11H20N4O7P2/c1-8(13-6-10-7-14-9(2)15-11(10)12)4-3-5-21-24(19,20)22-23(16,17)18/h4,7,13H,3,5-6H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/b8-4+

InChIKey:

DPGNBHAKLFOOJK-XBXARRHUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.5	Cc1ncc(c(n1)N)CNC(=CCCOP(=O)(O)OP(=O)(O)O)C
CACTVS 3.385	CC(\NCc1cnc(C)nc1N)=C/CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5	Cc1ncc(c(n1)N)CN/C(=C/CCO[P@@](=O)(O)OP(=O)(O)O)/C
CACTVS 3.385	CC(NCc1cnc(C)nc1N)=CCCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCC/C=C(/NCc1cnc(nc1N)C)C

Name:

4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE

ZINC:

ZINC000103532947

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).