Chemical Components in the PDB

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GZN : Summary

Code

GZN

One-letter code

X

Molecule name

2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide

Formula

C21 H16 Cl2 N4 O2

Formal charge

0

Molecular weight

427.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4ccccc24)cn1
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(c(c4)Cl)Cl
Canonical SMILES CACTVS 3.385 Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4ccccc24)cn1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(c(c4)Cl)Cl

IUPAC InChI

InChI=1S/C21H16Cl2N4O2/c1-26-11-14(9-24-26)25-20(28)17-12-27(10-13-6-7-18(22)19(23)8-13)21(29)16-5-3-2-4-15(16)17/h2-9,11-12H,10H2,1H3,(H,25,28)

IUPAC InChI key

ARDJWVHRRXSBIV-UHFFFAOYSA-N
GZN

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-27

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned