BioLiP

PDB

BioLiP

PDB CCD ID:

XTE

Number of entries in BioLiP:

Chemical formula:

C13 H16 F N6 O12 P3

InChI:

InChI=1S/C13H16FN6O12P3/c14-2-6-7(20-5-17-9-10(20)18-12(16)19-11(9)22)1-8(21)13(6,3-15)4-30-34(26,27)32-35(28,29)31-33(23,24)25/h2,5,7-8,21H,1,4H2,(H,26,27)(H,28,29)(H2,23,24,25)(H3,16,18,19,22)/b6-2-/t7-,8-,13-/m0/s1

InChIKey:

SFMARLKONYYOBM-AJJLHOQASA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[C@H]/3C[C@H](O)[C@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(C#N)C/3=C/F
OpenEye OEToolkits 2.0.7	c1nc2c(n1C3CC(C(C3=CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C#N)O)N=C(NC2=O)N
OpenEye OEToolkits 2.0.7	c1nc2c(n1[C@H]\3C[C@@H]([C@](/C3=C\F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C#N)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(C#N)C3=CF

Name:

E-CFCP-triphosphate;
[[(1~{S},2~{E},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-1-cyano-2-(fluoranylmethylidene)-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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).