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- ChemComp-BYT: Biocytin -

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Basic information

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

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Chemical information

Composition
Formula: C16H28N4O4S / Number of atoms: 53 / Formula weight: 372.483 / Formal charge: 0
Others

4lod
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BYT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LOD
History
Create componentAug 1, 2013
Initial releaseSep 10, 2014
Modify synonymsJun 5, 2020
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)O)N
CACTVS 3.385N[CH](CCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(O)=O
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)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(O)=O
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2

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InChI

InChI 1.03InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1

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InChIKey

InChI 1.03BAQMYDQNMFBZNA-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-lysine
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-hexanoic acid

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PDB entries

Showing all 1 items

PDB-4m6v:
Structure of the carboxyl transferase domain from Rhizobium etli pyruvate carboxylase with pyruvate and biocytin

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