Chemical Components in the PDB

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J63 : Summary

Code

J63

One-letter code

X

Molecule name

1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.6 6-(cyclohexylmethyl)-3-oxidanyl-1-(phenylmethoxymethyl)-5-propan-2-yl-pyrimidine-2,4-dione

Formula

C22 H30 N2 O4

Formal charge

0

Molecular weight

386.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3C(=C(CC1CCCCC1)N(COCc2ccccc2)C(N3O)=O)C(C)C
SMILES CACTVS 3.385 CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC3CCCCC3
Canonical SMILES CACTVS 3.385 CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC3CCCCC3

IUPAC InChI

InChI=1S/C22H30N2O4/c1-16(2)20-19(13-17-9-5-3-6-10-17)23(22(26)24(27)21(20)25)15-28-14-18-11-7-4-8-12-18/h4,7-8,11-12,16-17,27H,3,5-6,9-10,13-15H2,1-2H3

IUPAC InChI key

ROZLWEMOPMWULZ-UHFFFAOYSA-N
J63

wwPDB Information

Atom count

58 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-07

Last modified at

2017-06-23

Status

Released

Obsoleted

Not Assigned