BioLiP

PDB

BioLiP

PDB CCD ID:

0R7

Number of entries in BioLiP:

Chemical formula:

C19 H20 N3 O12 P3

InChI:

InChI=1S/C19H20N3O12P3/c1-2-13-3-5-14(6-4-13)7-8-15-11-22(19(23)21-18(15)20)17-10-9-16(32-17)12-31-36(27,28)34-37(29,30)33-35(24,25)26/h1,3-6,11,16-17H,9-10,12H2,(H,27,28)(H,29,30)(H2,20,21,23)(H2,24,25,26)/t16-,17+/m0/s1

InChIKey:

PROFTMDIPXHDEG-DLBZAZTESA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.6	C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.370	NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.6	C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

Name:

[[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

ZINC:

ZINC000098207853

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).