BioLiP

PDB

BioLiP

PDB CCD ID:

A6C

Number of entries in BioLiP:

Chemical formula:

C10 H16 N3 O8 P

InChI:

InChI=1S/C10H16N3O8P/c11-7-1-2-13(10(16)12-7)5-3-20-6(9(15)8(5)14)4-21-22(17,18)19/h1-2,5-6,8-9,14-15H,3-4H2,(H2,11,12,16)(H2,17,18,19)/t5-,6-,8+,9-/m1/s1

InChIKey:

VRGYQABDDBPVLA-MTSNSDSCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OCC2OCC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.370	NC1=NC(=O)N(C=C1)[CH]2CO[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.0	C1[C@H]([C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 1.7.0	C1C(C(C(C(O1)COP(=O)(O)O)O)O)N2C=CC(=NC2=O)N
CACTVS 3.370	NC1=NC(=O)N(C=C1)[C@@H]2CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O

Name:

2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate

ZINC:

ZINC000098208631

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).