Chemical Components in the PDB

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H3G : Summary

Code

H3G

One-letter code

X

Molecule name

(4-tert-butylpiperidin-1-yl)(phenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-tert-butylpiperidin-1-yl)(phenyl)methanone
OpenEye OEToolkits 2.0.6 (4-~{tert}-butylpiperidin-1-yl)-phenyl-methanone

Formula

C16 H23 N O

Formal charge

0

Molecular weight

245.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCC(CC1)C(C)(C)C)C(=O)c2ccccc2
SMILES CACTVS 3.385 CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2

IUPAC InChI

InChI=1S/C16H23NO/c1-16(2,3)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3

IUPAC InChI key

UVPFTRNYXLMKBI-UHFFFAOYSA-N
H3G

wwPDB Information

Atom count

41 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned