BioLiP

PDB

BioLiP

PDB CCD ID:

DUS

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O8 S

InChI:

InChI=1S/C9H12N2O8S/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H,15,16,17)/t5-,6+,8+/m0/s1

InChIKey:

NVGOTALEIZLWEI-SHYZEUOFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COS(=O)(=O)O)O
OpenEye OEToolkits 2.0.4	C1C(C(OC1N2C=CC(=O)NC2=O)COS(=O)(=O)O)O
CACTVS 3.385	O[C@H]1C[C@@H](O[C@@H]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O
CACTVS 3.385	O[CH]1C[CH](O[CH]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O
ACDLabs 12.01	O=S(OCC1C(O)CC(O1)N2C=CC(=O)NC2=O)(=O)O

Name:

2'-deoxy-5'-O-sulfouridine;
2'-deoxyuridine-5'-monosulfate

ZINC:

ZINC000584905550

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).