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- ChemComp-ZOF: 6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZOF
NameName: 6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid

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Chemical information

Composition
Formula: C16H28N4O3S / Number of atoms: 52 / Formula weight: 356.484 / Formal charge: 0
Others

3wzp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZOF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WZP
History
Create componentOct 16, 2014
Initial releaseJan 21, 2015
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=C(O)CCCCCNC(=O)CCCCC1SCC2NC(=[N@H])NC12
CACTVS 3.385OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=N)N2

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@H]2CS[C@H]([C@H]2N1)CCCCC(=O)NCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11-,12-,15-/m0/s1

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InChIKey

InChI 1.03IAJKFHSLWUNBII-HUBLWGQQSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
OpenEye OEToolkits 1.7.66-[5-[(3aS,4S,6aR)-2-azanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid

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PDB entries

Showing all 3 items

PDB-3wzp:
Crystal structure of the core streptavidin mutant V21 (Y22S/N23D/S27D/Y83S/R84K/E101D/R103K/E116N) complexed with iminobiotin long tail (IMNtail) at 1.2 A resolution

PDB-3wzq:
Crystal structure of the core streptavidin mutant V212 (Y22S/N23D/S27D/S45N/Y83S/R84K/E101D/R103K/E116N) complexed with iminobiotin long tail (IMNtail) at 1.7 A resolution

PDB-3x00:
Crystal structure of the core streptavidin mutant V212 (Y22S/N23D/S27D/S45N/Y83S/R84K/E101D/R103K/E116N) complexed with bis iminobiotin long tail (Bis-IMNtail) at 1.3 A resolution

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