BioLiP

PDB

BioLiP

PDB CCD ID:

VVC

Number of entries in BioLiP:

Chemical formula:

C11 H13 N3 O4

InChI:

InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9+,11+/m0/s1

InChIKey:

MSPJPGIGNWYLAC-JVUFJMBOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@](CO)(O2)C#C
OpenEye OEToolkits 2.0.7	C#C[C@]1([C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O)CO
CACTVS 3.385	NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[C](CO)(O2)C#C
OpenEye OEToolkits 2.0.7	C#CC1(C(CC(O1)N2C=CC(=NC2=O)N)O)CO

Name:

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

ChEMBL:

CHEMBL322215

ZINC:

ZINC000003993852

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).