Chemical Components in the PDB

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5C6 : Summary

Code

5C6

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C32 H27 N O2

Formal charge

0

Molecular weight

457.562 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC/C(c1cc(ccc1)Nc2cccc3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O
SMILES CACTVS 3.385 CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5
SMILES OpenEye OEToolkits 1.9.2 CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc5c4cccc5
Canonical SMILES CACTVS 3.385 CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc5c4cccc5

IUPAC InChI

InChI=1S/C32H27NO2/c1-2-29(32(23-13-17-27(34)18-14-23)24-15-19-28(35)20-16-24)25-9-5-10-26(21-25)33-31-12-6-8-22-7-3-4-11-30(22)31/h3-21,33-35H,2H2,1H3

IUPAC InChI key

DUNBTGNJKIWECA-UHFFFAOYSA-N
5C6

wwPDB Information

Atom count

62 (35 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