BioLiP

PDB

BioLiP

PDB CCD ID:

TXJ

Number of entries in BioLiP:

Chemical formula:

C8 H16 N3 O12 P3

InChI:

InChI=1S/C8H16N3O12P3/c9-7-1-2-11(8(13)10-7)3-6(4-12)21-5-24(14,15)22-26(19,20)23-25(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H,19,20)(H2,9,10,13)(H2,16,17,18)/t6-/m0/s1

InChIKey:

FBSIEHDOPYOBJD-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.385	NC1=NC(=O)N(C[C@@H](CO)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C1
CACTVS 3.385	NC1=NC(=O)N(C[CH](CO)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C1

Name:

[(2S)-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid

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).