Chemical Components in the PDB

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H08 : Summary

Code

H08

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H17 Cl N4 O2

Formal charge

0

Molecular weight

392.838 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)cc3)C(=O)c4ccccc24)cn1
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)cc3)C(=O)c4ccccc24)cn1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-6-8-15(22)9-7-14)21(28)18-5-3-2-4-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27)

IUPAC InChI key

VTJCHYFOBHSRGI-UHFFFAOYSA-N
H08

wwPDB Information

Atom count

45 (28 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