Chemical Components in the PDB

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0YV : Summary

Code

0YV

One-letter code

X

Molecule name

2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine
OpenEye OEToolkits 1.7.6 2-[3-[2-[3-[2-[3-(2-azanylethyl)-5-bromanyl-phenyl]ethynyl]phenyl]ethynyl]-5-bromanyl-phenyl]ethanamine

Formula

C26 H22 Br2 N2

Formal charge

0

Molecular weight

522.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc3cc(C#Cc2cccc(C#Cc1cc(cc(Br)c1)CCN)c2)cc(c3)CCN
SMILES CACTVS 3.370 NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN
Canonical SMILES CACTVS 3.370 NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN

IUPAC InChI

InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)8-10-29)6-4-19-2-1-3-20(12-19)5-7-22-14-24(9-11-30)18-26(28)16-22/h1-3,12-18H,8-11,29-30H2

IUPAC InChI key

JSVQCKAPBSOZCB-UHFFFAOYSA-N
0YV

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-18

Last modified at

2012-12-14

Status

Released

Obsoleted

Not Assigned