BioLiP

PDB

BioLiP

PDB CCD ID:

TV0

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O5 S

InChI:

InChI=1S/C9H13N3O5S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(17,3-13)18-7/h1-2,5-7,13-15,17H,3H2,(H2,10,11,16)/t5-,6+,7-,9+/m1/s1

InChIKey:

NCKQSFKRXULRQX-AYHNYZOXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(C=C1)[CH]2S[C](O)(CO)[CH](O)[CH]2O
CACTVS 3.385	NC1=NC(=O)N(C=C1)[C@@H]2S[C@@](O)(CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@@](S2)(CO)O)O)O
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)C2C(C(C(S2)(CO)O)O)O

Name:

4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one

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).