BioLiP

PDB

BioLiP

PDB CCD ID:

TJU

Number of entries in BioLiP:

Chemical formula:

C9 H17 N4 O7 P

InChI:

InChI=1S/C9H17N4O7P/c1-12-4-13(9(15)11-8(12)10)7-2-5(14)6(20-7)3-19-21(16,17)18/h5-7,14H,2-4H2,1H3,(H2,10,11,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

InChIKey:

DIYNYEYZCDSJGH-RRKCRQDMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.385	CN1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N
CACTVS 3.385	CN1CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N
OpenEye OEToolkits 2.0.7	CN1CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O

Name:

[(2~{R},3~{S},5~{R})-5-(4-azanyl-3-methyl-6-oxidanylidene-2~{H}-1,3,5-triazin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite

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).