BioLiP

PDB

BioLiP

PDB CCD ID:

F6G

Number of entries in BioLiP:

Chemical formula:

C8 H17 N4 O13 P3

InChI:

InChI=1S/C8H17N4O13P3/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(23-6)2-22-27(18,19)25-28(20,21)24-26(15,16)17/h4-6,13H,1-3H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,10,11,14)/t4-,5+,6+/m0/s1

InChIKey:

YEGZZVDXUFGWTE-KVQBGUIXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1[C@@H]([C@H](O[C@H]1N2CN=C(NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385	NC1=NCN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1
OpenEye OEToolkits 2.0.6	C1C(C(OC1N2CN=C(NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385	NC1=NCN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1
ACDLabs 12.01	C1(NC(N)=NCN1C2OC(C(C2)O)COP(O)(=O)OP(O)(OP(O)(O)=O)=O)=O

Name:

6-amino-3-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,4-dihydro-1,3,5-triazin-2(1H)-one

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).