BioLiP

PDB

BioLiP

PDB CCD ID:

S5P

Number of entries in BioLiP:

Chemical formula:

C9 H13 N2 O9 P S

InChI:

InChI=1S/C9H13N2O9PS/c12-4-1-5(22)11(9(15)10-4)8-7(14)6(13)3(20-8)2-19-21(16,17)18/h1,3,6-8,13-14,22H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,6-,7-,8-/m1/s1

InChIKey:

VNOFOHWXLQGLEX-YXZULKJRSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=CC(=O)NC2=O)S
CACTVS 3.341	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=CC(=O)NC2=O)S
ACDLabs 10.04	O=C1NC(=O)N(C(S)=C1)C2OC(C(O)C2O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)S
OpenEye OEToolkits 1.5.0	C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)S

Name:

6-sulfanyluridine-5'-phosphate;
6-mercaptouridine-5'-monophosphate

ZINC:

ZINC000103556152

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).