Chemical Components in the PDB

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D0E : Summary

Code

D0E

One-letter code

X

Molecule name

3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one

Formula

C22 H29 N3 O4

Formal charge

0

Molecular weight

399.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4CCOCC4)n3
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OC2CCCC2)c3ccn(n3)CCC(=O)N4CCOCC4
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4CCOCC4)n3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OC2CCCC2)c3ccn(n3)CCC(=O)N4CCOCC4

IUPAC InChI

InChI=1S/C22H29N3O4/c1-27-20-7-6-17(16-21(20)29-18-4-2-3-5-18)19-8-10-25(23-19)11-9-22(26)24-12-14-28-15-13-24/h6-8,10,16,18H,2-5,9,11-15H2,1H3

IUPAC InChI key

LZJDBIMGCFIYOI-UHFFFAOYSA-N
D0E

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-13

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned