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- ChemComp-41M: N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 41M
NameName: N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide
Synonyms: N-epsilon-Biotinyl-lysine-amid

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Chemical information

Composition
Formula: C16H29N5O3S / Number of atoms: 54 / Formula weight: 371.498 / Formal charge: 0
Others

4s1d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4S1D
History
Create componentJan 13, 2015
Modify synonymsFeb 26, 2015
Initial releaseMar 4, 2015
Other modificationDec 8, 2019
Modify synonymsMar 1, 2021
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 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)N)N
CACTVS 3.385N[CH](CCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(N)=O
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)N)N)NC(=O)N2

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)N)N)NC(=O)N2

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InChI

InChI 1.03InChI=1S/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1

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InChIKey

InChI 1.03BFTIPPVTTJTHLM-MNXVOIDGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide
OpenEye OEToolkits 1.7.6(2S)-6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azanyl-hexanamide

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PDB entries

Showing all 1 items

PDB-4s1d:
Structure of IgG1 Fab fragment in complex with Biotincytidinamide

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