Chemical Components in the PDB

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NJZ : Summary

Code

NJZ

One-letter code

X

Molecule name

[3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate

Formula

C10 H13 Br N4 S2

Formal charge

0

Molecular weight

333.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)SCc1cc(Br)cc(CSC(N)=N)c1
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(cc1CSC(=N)N)Br)CSC(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)SCc1cc(Br)cc(CSC(N)=N)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\SCc1cc(cc(c1)CS/C(=N/[H])/N)Br)/N

IUPAC InChI

InChI=1S/C10H13BrN4S2/c11-8-2-6(4-16-9(12)13)1-7(3-8)5-17-10(14)15/h1-3H,4-5H2,(H3,12,13)(H3,14,15)

IUPAC InChI key

KHMFYTPEFLUGGV-UHFFFAOYSA-N
NJZ

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-02

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned