Chemical Components in the PDB

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L4O : Summary

Code

L4O

One-letter code

X

Molecule name

tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
OpenEye OEToolkits 2.0.7 ~{tert}-butyl (1~{S},4~{S})-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Formula

C10 H18 N2 O2

Formal charge

0

Molecular weight

198.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)OC(=O)N1CC2CC1CN2
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N1C[CH]2C[CH]1CN2
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N1CC2CC1CN2
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2

IUPAC InChI

InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1

IUPAC InChI key

UXAWXZDXVOYLII-YUMQZZPRSA-N
L4O

wwPDB Information

Atom count

32 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-28

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned