BioLiP

PDB

BioLiP

PDB CCD ID:

QRZ

Number of entries in BioLiP:

Chemical formula:

C10 H14 N3 O9 P S

InChI:

InChI=1S/C10H14N3O9PS/c11-8(24)3-1-5(14)12-10(17)13(3)9-7(16)6(15)4(22-9)2-21-23(18,19)20/h1,4,6-7,9,15-16H,2H2,(H2,11,24)(H,12,14,17)(H2,18,19,20)/t4-,6-,7-,9-/m1/s1

InChIKey:

FOTDNYQDMJFRSX-FJGDRVTGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=S)N
CACTVS 3.385	NC(=S)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.385	NC(=S)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7	C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=S)N

Name:

[(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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).