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- ChemComp-L4O: tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: L4O
NameName: tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

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Chemical information

Composition
Formula: C10H18N2O2 / Number of atoms: 32 / Formula weight: 198.262 / Formal charge: 0
Others

7u3e

Type: non-polymer / PDB classification: HETAIN / Three letter code: L4O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U3E
History
Create componentFeb 28, 2022
Initial releaseOct 5, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UXAWXZDXVOYLII-YUMQZZPRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-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

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PDB entries

Showing all 1 items

PDB-7u3e:
GID4 in complex with compound 1

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