BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O7 P

InChI:

InChI=1S/C8H11N3O7P/c9-5-1-2-11(8(13)10-5)7-6(12)4(3-17-7)18-19(14,15)16/h1-2,4,6-7,12H,3H2,(H2,9,10,13)(H,14,15,16)/t4-,6+,7+/m0/s1

InChIKey:

QZXAIPJUSZWLSS-UBKIQSJTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(C=C1)[CH]2OC[CH](O[P](O)(=O)=O)[CH]2O
OpenEye OEToolkits 2.0.6	C1C(C(C(O1)N2C=CC(=NC2=O)N)O)OP(=O)(=O)O
CACTVS 3.385	NC1=NC(=O)N(C=C1)[C@@H]2OC[C@H](O[P](O)(=O)=O)[C@H]2O
OpenEye OEToolkits 2.0.6	C1[C@@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)OP(=O)(=O)O

Name:

4-azanyl-1-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]pyrimidin-2-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).