Chemical Components in the PDB

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NRL : Summary

Code

NRL

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine
OpenEye OEToolkits 2.0.7 2-[2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)ethanoyl-[(3~{R},4~{R})-4-azanyloxolan-3-yl]amino]ethanoic acid

Formula

C12 H17 N5 O5

Formal charge

0

Molecular weight

311.294 Da

SMILES

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

IUPAC 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

IUPAC InChI key

SSCQFEZTHMEZLU-YUMQZZPRSA-N
NRL

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-07

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned