BioLiP

PDB

BioLiP

PDB CCD ID:

3TD

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O9 P

InChI:

InChI=1S/C10H15N2O9P/c1-12-9(15)4(2-11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1

InChIKey:

XBPGZENOIJPXSD-XUTVFYLZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1C(=O)NC=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O
OpenEye OEToolkits 1.7.6	CN1C(=O)C(=CNC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.370	CN1C(=O)NC=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O
ACDLabs 12.01	O=C1NC=C(C(=O)N1C)C2OC(COP(=O)(O)O)C(O)C2O
OpenEye OEToolkits 1.7.6	CN1C(=O)C(=CNC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O

Name:

(1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol

ZINC:

ZINC000064746411

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).