BioLiP

PDB

BioLiP

PDB CCD ID:

NSU

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O6

InChI:

InChI=1S/C13H18N4O6/c1-7-2-16(13(22)15-12(7)21)3-10(18)17(4-11(19)20)9-6-23-5-8(9)14/h2,8-9H,3-6,14H2,1H3,(H,19,20)(H,15,21,22)/t8-,9-/m0/s1

InChIKey:

VRGRCASITUVCPS-IUCAKERBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)NC1=O)CC(=O)N(CC(=O)O)[C@H]2COC[C@@H]2N
ACDLabs 12.01	OC(=O)CN(C1COCC1N)C(=O)CN1C=C(C)C(=O)NC1=O
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)NC1=O)CC(=O)N(CC(=O)O)C2COCC2N
CACTVS 3.385	CC1=CN(CC(=O)N(CC(O)=O)[C@H]2COC[C@@H]2N)C(=O)NC1=O
CACTVS 3.385	CC1=CN(CC(=O)N(CC(O)=O)[CH]2COC[CH]2N)C(=O)NC1=O

Name:

N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-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).