Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J80 : Summary

Code

J80

One-letter code

X

Molecule name

(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE

Synonyms

R80633

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate
OpenEye OEToolkits 1.5.0 ethyl 4-[4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy]benzoate

Formula

C23 H31 N3 O3

Formal charge

0

Molecular weight

397.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)c3ccc(OCCCCC2CCN(c1nnc(cc1)C)CC2)cc3
SMILES CACTVS 3.341 CCOC(=O)c1ccc(OCCCCC2CCN(CC2)c3ccc(C)nn3)cc1
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1ccc(cc1)OCCCCC2CCN(CC2)c3ccc(nn3)C
Canonical SMILES CACTVS 3.341 CCOC(=O)c1ccc(OCCCCC2CCN(CC2)c3ccc(C)nn3)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1ccc(cc1)OCCCCC2CCN(CC2)c3ccc(nn3)C

IUPAC InChI

InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3

IUPAC InChI key

AQILFLLHLFBLLG-UHFFFAOYSA-N
J80

wwPDB Information

Atom count

60 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned