BioLiP

PDB

BioLiP

PDB CCD ID:

EN0

Number of entries in BioLiP:

Chemical formula:

C14 H21 F N4 O11 P3 S

InChI:

InChI=1S/C14H20FN4O11P3S/c1-7-10(3-4-29-33(27,28)30-32(24,25)26)34-14(11(20)12(15)31(21,22)23)19(7)6-9-5-17-8(2)18-13(9)16/h5H,3-4,6H2,1-2H3,(H7-,16,17,18,20,21,22,23,24,25,26,27,28)/p+1

InChIKey:

PVRNEYSMVSDDAI-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2C(O)=C(F)[P](O)(O)=O)c(N)n1
ACDLabs 12.01	Cc2ncc(C[n+]1c(c(sc1/C(O)=C(\F)P(O)(O)=O)CCOP(=O)(O)OP(O)(=O)O)C)c(n2)N
OpenEye OEToolkits 1.9.2	Cc1c(sc([n+]1Cc2cnc(nc2N)C)/C(=C(\F)/P(=O)(O)O)/O)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.9.2	Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=C(F)P(=O)(O)O)O)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.385	Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2\C(O)=C(/F)[P](O)(O)=O)c(N)n1

Name:

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

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).