Chemical Components in the PDB

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JF0 : Summary

Code

JF0

One-letter code

X

Molecule name

1-(5-((3'-METHYL-[1,1'-BIPHENYL]-4-YL)OXY)PENTYL)-3-(

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{5-[(3'-methylbiphenyl-4-yl)oxy]pentyl}-3-(pyridin-4-yl)imidazolidin-2-one
OpenEye OEToolkits 1.9.2 1-[5-[4-(3-methylphenyl)phenoxy]pentyl]-3-pyridin-4-yl-imidazolidin-2-one

Formula

C26 H29 N3 O2

Formal charge

0

Molecular weight

415.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(c1ccncc1)CCN2CCCCCOc4ccc(c3cccc(c3)C)cc4
SMILES CACTVS 3.385 Cc1cccc(c1)c2ccc(OCCCCCN3CCN(C3=O)c4ccncc4)cc2
SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccncc4
Canonical SMILES CACTVS 3.385 Cc1cccc(c1)c2ccc(OCCCCCN3CCN(C3=O)c4ccncc4)cc2
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccncc4

IUPAC InChI

InChI=1S/C26H29N3O2/c1-21-6-5-7-23(20-21)22-8-10-25(11-9-22)31-19-4-2-3-16-28-17-18-29(26(28)30)24-12-14-27-15-13-24/h5-15,20H,2-4,16-19H2,1H3

IUPAC InChI key

CVCFJWDRTKFPMW-UHFFFAOYSA-N
JF0

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-07

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned