Chemical Components in the PDB

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H7Z : Summary

Code

H7Z

One-letter code

X

Molecule name

(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide

Formula

C21 H29 N3 O2

Formal charge

0

Molecular weight

355.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
SMILES OpenEye OEToolkits 2.0.6 CC1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N
Canonical SMILES CACTVS 3.385 C[C@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N

IUPAC InChI

InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1

IUPAC InChI key

OYGLTKXMFGWXJT-CQSZACIVSA-N
H7Z

wwPDB Information

Atom count

55 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-21

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned