Chemical Components in the PDB

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0OW : Summary

Code

0OW

One-letter code

X

Molecule name

4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclopentyl]oxy}pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclopentyl]oxy}pyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.6 4-azanyl-2-cyclopentyloxy-6-[(1R,2S)-2-oxidanylcyclopentyl]oxy-pyrimidine-5-carboxamide

Formula

C15 H22 N4 O4

Formal charge

0

Molecular weight

322.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3c(OC1CCCC1O)nc(OC2CCCC2)nc3N)N
SMILES CACTVS 3.370 NC(=O)c1c(N)nc(OC2CCCC2)nc1O[CH]3CCC[CH]3O
SMILES OpenEye OEToolkits 1.7.6 C1CCC(C1)Oc2nc(c(c(n2)OC3CCCC3O)C(=O)N)N
Canonical SMILES CACTVS 3.370 NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]3CCC[C@@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCC(C1)Oc2nc(c(c(n2)O[C@@H]3CCC[C@@H]3O)C(=O)N)N

IUPAC InChI

InChI=1S/C15H22N4O4/c16-12-11(13(17)21)14(23-10-7-3-6-9(10)20)19-15(18-12)22-8-4-1-2-5-8/h8-10,20H,1-7H2,(H2,17,21)(H2,16,18,19)/t9-,10+/m0/s1

IUPAC InChI key

GOYBCUMANOWCAY-VHSXEESVSA-N
0OW

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-04

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned