BioLiP

PDB

BioLiP

PDB CCD ID:

RQ2

Number of entries in BioLiP:

Chemical formula:

C9 H16 N5 O13 P3

InChI:

InChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1

InChIKey:

OBABDJMYPMAQEP-RXMQYKEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2n(CO[CH](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
CACTVS 3.385	NC1=Nc2n(CO[C@H](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 2.0.7	c1nc2c(n1COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 2.0.7	c1nc2c(n1CO[C@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N

Name:

Ganciclovir triphosphate;
[[(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methoxy]-3-oxidanyl-propoxy]-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).