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- ChemComp-LUV: (3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LUV
NameName: (3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N-{2-[(2,6- diphenylphenyl)formamido]ethyl}pentanamide

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Chemical information

Composition
Formula: C31H34N4O3S / Number of atoms: 73 / Formula weight: 542.692 / Formal charge: 0
Others

4cpe

Type: non-polymer / PDB classification: HETAIN / Three letter code: LUV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CPE
History
Create componentFeb 6, 2014
Initial releaseAug 6, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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)NCCNC(=O)c5c(c3ccccc3)cccc5c4ccccc4
CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCNC(=O)c3c(cccc3c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cccc(c2C(=O)NCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)c3c(cccc3c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cccc(c2C(=O)NCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C31H34N4O3S/c36-27(17-8-7-16-26-29-25(20-39-26)34-31(38)35-29)32-18-19-33-30(37)28-23(21-10-3-1-4-11-21)14-9-15-24(28)22-12-5-2-6-13-22/h1-6,9-15,25-26,29H,7-8,16-20H2,(H,32,36)(H,33,37)(H2,34,35,38)/t25-,26-,29-/m0/s1

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InChIKey

InChI 1.03HDCOHCMVDIFBPR-ZEZDXWPOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-1,1':3',1''-terphenyl-2'-carboxamide
OpenEye OEToolkits 1.7.6N-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2,6-diphenyl-benzamide

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PDB entries

Showing all 1 items

PDB-4cpe:
Wild-type streptavidin in complex with love-hate ligand 1 (LH1)

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