Chemical Components in the PDB

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B7I : Summary

Code

B7I

One-letter code

X

Molecule name

2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)
OpenEye OEToolkits 1.9.2 2-[4-[7-[4-(1H-imidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-imidazole

Formula

C25 H28 N4 O2

Formal charge

0

Molecular weight

416.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1c2nccn2)OCCCCCCCOc3ccc(cc3)c4nccn4
SMILES CACTVS 3.385 C(CCCOc1ccc(cc1)c2[nH]ccn2)CCCOc3ccc(cc3)c4[nH]ccn4
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2[nH]ccn2)OCCCCCCCOc3ccc(cc3)c4[nH]ccn4
Canonical SMILES CACTVS 3.385 C(CCCOc1ccc(cc1)c2[nH]ccn2)CCCOc3ccc(cc3)c4[nH]ccn4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2[nH]ccn2)OCCCCCCCOc3ccc(cc3)c4[nH]ccn4

IUPAC InChI

InChI=1S/C25H28N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-17H,1-5,18-19H2,(H,26,27)(H,28,29)

IUPAC InChI key

LGLZBONOWHSGOF-UHFFFAOYSA-N
B7I

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-07

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned