Chemical Components in the PDB

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J77 : Summary

Code

J77

One-letter code

X

Molecule name

(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE

Synonyms

R77975

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate
OpenEye OEToolkits 1.5.0 ethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate

Formula

C21 H27 N3 O3

Formal charge

0

Molecular weight

369.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)c3ccc(OCCC2CCN(c1nnc(cc1)C)CC2)cc3
SMILES CACTVS 3.341 CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1ccc(cc1)OCCC2CCN(CC2)c3ccc(nn3)C
Canonical SMILES CACTVS 3.341 CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1ccc(cc1)OCCC2CCN(CC2)c3ccc(nn3)C

IUPAC InChI

InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

IUPAC InChI key

KCHIOGFOPPOUJC-UHFFFAOYSA-N
J77

wwPDB Information

Atom count

54 (27 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

2011-06-04

Status

Released

Obsoleted

Not Assigned