BioLiP

PDB

BioLiP

PDB CCD ID:

NRL

Number of entries in BioLiP:

Chemical formula:

C12 H17 N5 O5

InChI:

InChI=1S/C12H17N5O5/c13-7-5-22-6-8(7)17(4-11(19)20)10(18)3-16-2-1-9(14)15-12(16)21/h1-2,7-8H,3-6,13H2,(H,19,20)(H2,14,15,21)/t7-,8-/m0/s1

InChIKey:

SSCQFEZTHMEZLU-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1COC[CH]1N(CC(O)=O)C(=O)CN2C=CC(=NC2=O)N
CACTVS 3.385	N[C@H]1COC[C@@H]1N(CC(O)=O)C(=O)CN2C=CC(=NC2=O)N
OpenEye OEToolkits 2.0.7	C1C(C(CO1)N(CC(=O)O)C(=O)CN2C=CC(=NC2=O)N)N
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H](CO1)N(CC(=O)O)C(=O)CN2C=CC(=NC2=O)N)N
ACDLabs 12.01	OC(=O)CN(C1COCC1N)C(=O)CN1C=CC(N)=NC1=O

Name:

N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine

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).