Chemical Components in the PDB

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5C9 : Summary

Code

5C9

One-letter code

X

Molecule name

4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol
OpenEye OEToolkits 1.9.2 4-[1-(4-hydroxyphenyl)-2-[3-[(3-methylphenyl)amino]phenyl]but-1-enyl]phenol

Formula

C29 H27 N O2

Formal charge

0

Molecular weight

421.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC\C(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
SMILES CACTVS 3.385 CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILES OpenEye OEToolkits 1.9.2 CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
Canonical SMILES CACTVS 3.385 CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C

IUPAC InChI

InChI=1S/C29H27NO2/c1-3-28(23-7-5-9-25(19-23)30-24-8-4-6-20(2)18-24)29(21-10-14-26(31)15-11-21)22-12-16-27(32)17-13-22/h4-19,30-32H,3H2,1-2H3

IUPAC InChI key

RKDXQYHEHNCBQZ-UHFFFAOYSA-N
5C9

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-04

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned