Chemical Components in the PDB

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70W : Summary

Code

70W

One-letter code

X

Molecule name

tert-butyl 4-aminopiperidine-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl 4-aminopiperidine-1-carboxylate
OpenEye OEToolkits 2.0.5 ~{tert}-butyl 4-azanylpiperidine-1-carboxylate

Formula

C10 H20 N2 O2

Formal charge

0

Molecular weight

200.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)(C)(C)OC(N1CCC(N)CC1)=O
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N1CCC(N)CC1
SMILES OpenEye OEToolkits 2.0.5 CC(C)(C)OC(=O)N1CCC(CC1)N
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N1CCC(N)CC1
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)(C)OC(=O)N1CCC(CC1)N

IUPAC InChI

InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7,11H2,1-3H3

IUPAC InChI key

LZRDHSFPLUWYAX-UHFFFAOYSA-N
70W

wwPDB Information

Atom count

34 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-09

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned