Chemical Components in the PDB

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DID : Summary

Code

DID

One-letter code

X

Molecule name

4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4,4'-[hexane-1,6-diylbis(oxy)]dibenzenecarboximidamide
OpenEye OEToolkits 1.5.0 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide

Formula

C20 H26 N4 O2

Formal charge

0

Molecular weight

354.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1)C(=[N@H])N)CCCCCCOc2ccc(C(=[N@H])N)cc2
SMILES CACTVS 3.341 NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N

IUPAC InChI

InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)

IUPAC InChI key

OQLKNTOKMBVBKV-UHFFFAOYSA-N
DID

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned