Chemical Components in the PDB

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F8N : Summary

Code

F8N

One-letter code

X

Molecule name

~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

Formula

C26 H31 N3 O3

Formal charge

0

Molecular weight

433.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(c1)c2cccc(CC3(CCOCC3)C(=O)NCCCn4ccnc4)c2
SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2cccc(c2)CC3(CCOCC3)C(=O)NCCCn4ccnc4
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2cccc(CC3(CCOCC3)C(=O)NCCCn4ccnc4)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2cccc(c2)CC3(CCOCC3)C(=O)NCCCn4ccnc4

IUPAC InChI

InChI=1S/C26H31N3O3/c1-31-24-8-3-7-23(18-24)22-6-2-5-21(17-22)19-26(9-15-32-16-10-26)25(30)28-11-4-13-29-14-12-27-20-29/h2-3,5-8,12,14,17-18,20H,4,9-11,13,15-16,19H2,1H3,(H,28,30)

IUPAC InChI key

CBOYVLWCZVCRSZ-UHFFFAOYSA-N
F8N

wwPDB Information

Atom count

63 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-08

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned