Chemical Components in the PDB

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CGQ : Summary

Code

CGQ

One-letter code

X

Molecule name

3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM

Synonyms

CGP40215A
BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] CARBONIMIDIC DIHYDRAZIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1E,2E)-1-{amino[(2E)-2-({3-[amino(iminio)methyl]phenyl}methylidene)hydrazino]methylidene}-2-({3-[amino(iminio)methyl]phenyl}methylidene)diazanium
OpenEye OEToolkits 1.5.0 [amino-[3-[(E)-[[(E)-amino-[[3-(amino-azaniumylidene-methyl)phenyl]methylideneamino]azaniumylidene-methyl]hydrazinylidene]methyl]phenyl]methylidene]azanium

Formula

C17 H22 N9

Formal charge

3

Molecular weight

352.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N(\[NH+]=C(/N)N/N=C/c1cccc(C(=[NH2+])\N)c1)=C/c2cccc(\C(=[NH2+])N)c2
SMILES CACTVS 3.341 NC(=[NH2+])c1cccc(C=NNC(N)=[NH+]N=Cc2cccc(c2)C(N)=[NH2+])c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=[NH2+])N)C=NNC(=[NH+]N=Cc2cccc(c2)C(=[NH2+])N)N
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1cccc(\C=N\NC(N)=[NH+]\N=C\c2cccc(c2)C(N)=[NH2+])c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=[NH2+])N)\C=N\N/C(=[NH+]/N=C/c2cccc(c2)C(=[NH2+])N)/N

IUPAC InChI

InChI=1S/C17H19N9/c18-15(19)13-5-1-3-11(7-13)9-23-25-17(22)26-24-10-12-4-2-6-14(8-12)16(20)21/h1-10H,(H3,18,19)(H3,20,21)(H3,22,25,26)/p+3/b23-9+,24-10+

IUPAC InChI key

NSHBIZYDZBQOQB-WDBPGAOMSA-Q
CGQ

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-30

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned