Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4VV : Summary

Code

4VV

One-letter code

X

Molecule name

(Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine)

Systematic names

ProgramVersionName
ACDLabs 12.01 (Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine)
OpenEye OEToolkits 1.9.2 N-[(Z)-[3-[7-[(2Z)-2-[(oxidanylamino)methylidene]-4H-imidazol-3-yl]heptyl]-4H-imidazol-2-ylidene]methyl]hydroxylamine

Formula

C15 H26 N6 O2

Formal charge

0

Molecular weight

322.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCCCCN1CC=NC1=[C@H]NO)N2CC=N\C2=C/NO
SMILES CACTVS 3.385 ONC=C1N=CCN1CCCCCCCN2CC=NC2=CNO
SMILES OpenEye OEToolkits 1.9.2 C1C=NC(=CNO)N1CCCCCCCN2CC=NC2=CNO
Canonical SMILES CACTVS 3.385 ON\C=C1/N=CCN1CCCCCCCN\2CC=NC\2=C\NO
Canonical SMILES OpenEye OEToolkits 1.9.2 C1N(/C(=C/NO)/N=C1)CCCCCCCN2/C(=C/NO)/N=CC2

IUPAC InChI

InChI=1S/C15H26N6O2/c22-18-12-14-16-6-10-20(14)8-4-2-1-3-5-9-21-11-7-17-15(21)13-19-23/h6-7,12-13,18-19,22-23H,1-5,8-11H2/b14-12+,15-13+

IUPAC InChI key

XUMCQYQLNOCDFI-QUMQEAAQSA-N
4VV

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-08

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned