Chemical Components in the PDB

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NSU : Summary

Code

NSU

One-letter code

X

Molecule name

N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
OpenEye OEToolkits 2.0.7 2-[[(3~{R},4~{R})-4-azanyloxolan-3-yl]-[2-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoyl]amino]ethanoic acid

Formula

C13 H18 N4 O6

Formal charge

0

Molecular weight

326.305 Da

SMILES

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

IUPAC 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

IUPAC InChI key

VRGRCASITUVCPS-IUCAKERBSA-N
NSU

wwPDB Information

Atom count

41 (23 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