BioLiP

PDB

BioLiP

PDB CCD ID:

UPS

Number of entries in BioLiP:

Chemical formula:

C9 H13 N2 O7 P S

InChI:

InChI=1S/C9H13N2O7PS/c12-5-3-8(11-2-1-7(13)10-9(11)14)18-6(5)4-17-19(15,16)20/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,20)/t5-,6+,8+/m0/s1

InChIKey:

LGZBLTPUGKWVDT-SHYZEUOFSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=S)(O)O
CACTVS 3.341	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=S)(O)O)O
OpenEye OEToolkits 1.5.0	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=S)(O)O)O
CACTVS 3.341	O[CH]1C[CH](O[CH]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O

Name:

2'-deoxy-5'-O-thiophosphonouridine

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).