Chemical Components in the PDB

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GJQ : Summary

Code

GJQ

One-letter code

X

Molecule name

(2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine

Formula

C15 H12 Cl2 N6 O2

Formal charge

0

Molecular weight

379.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=N[CH](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 NC1=N[C@H](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1[C@@H]2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C15H12Cl2N6O2/c16-11-6-5-10(7-12(11)17)22-13(20-14(18)21-15(22)19)8-1-3-9(4-2-8)23(24)25/h1-7,13H,(H4,18,19,20,21)/t13-/m1/s1

IUPAC InChI key

GMVZOQXAUORTLW-CYBMUJFWSA-N
GJQ

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-18

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned