Chemical Components in the PDB

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U1S : Summary

Code

U1S

One-letter code

X

Molecule name

1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L-arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L-arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 ethyl 1-[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]piperidine-4-carboxylate

Formula

C17 H25 N3 O7

Formal charge

0

Molecular weight

383.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)C1CCN(CC1)CC3OC(N2C(=O)NC(=O)C=C2)C(O)C3O
SMILES CACTVS 3.341 CCOC(=O)[CH]1CCN(CC1)C[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C1CCN(CC1)CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O
Canonical SMILES CACTVS 3.341 CCOC(=O)[C@H]1CCN(CC1)C[C@@H]2O[C@H]([C@H](O)[C@H]2O)N3C=CC(=O)NC3=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C1CCN(CC1)C[C@H]2[C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O

IUPAC InChI

InChI=1S/C17H25N3O7/c1-2-26-16(24)10-3-6-19(7-4-10)9-11-13(22)14(23)15(27-11)20-8-5-12(21)18-17(20)25/h5,8,10-11,13-15,22-23H,2-4,6-7,9H2,1H3,(H,18,21,25)/t11-,13-,14+,15+/m0/s1

IUPAC InChI key

JCIDLMJUELAXRU-SPWCGHHHSA-N
U1S

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned