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- ChemComp-UJE: 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: UJE
NameName: 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-((S)-pyrrolidin-3-yl)pentanamide
Synonyms: 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{S})-pyrrolidin-3-yl]pentanamide

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Chemical information

Composition
Formula: C14H24N4O2S / Number of atoms: 45 / Formula weight: 312.431 / Formal charge: 0
Others

7nlv

Type: non-polymer / PDB classification: HETAIN / Three letter code: UJE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NLV
History
Create componentFeb 23, 2021
Initial releaseAug 18, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N[CH]3CCNC3
OpenEye OEToolkits 2.0.7C1CNCC1NC(=O)CCCCC2C3C(CS2)NC(=O)N3

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SMILES CANONICAL

CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@H]3CCNC3
OpenEye OEToolkits 2.0.7C1CNC[C@H]1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3

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InChI

InChI 1.03InChI=1S/C14H24N4O2S/c19-12(16-9-5-6-15-7-9)4-2-1-3-11-13-10(8-21-11)17-14(20)18-13/h9-11,13,15H,1-8H2,(H,16,19)(H2,17,18,20)/t9-,10-,11-,13-/m0/s1

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InChIKey

InChI 1.03QSMYOZNFIUDGEL-ZPFDUUQYSA-N

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PDB entries

Showing all 2 items

PDB-6zyt:
Monomeric streptavidin with a conjugated biotinylated pyrrolidine

PDB-7nlv:
WILDTYPE CORE-STREPTAVIDIN WITH a conjugated BIOTINYLATED PYRROLIDINE II

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