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- ChemComp-SB1: (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.... -

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Basic information

EntryDatabase: PDB chemical components / ID: SB1
NameName: (21S)-1aza-4,4-dimethyl-6,19-dioxa-2,3,7,20-tetraoxobicyclo[19.4.0] pentacosane

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Chemical information

Composition
Formula: C24H39NO6 / Number of atoms: 70 / Formula weight: 437.57 / Formal charge: 0
Others

1fki

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SB1 / Model coordinates PDB-ID: 1FKI
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / SureChEMBL / 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 10.04O=C1OCCCCCCCCCCCC(=O)OCC(C(=O)C(=O)N2C1CCCC2)(C)C
CACTVS 3.341CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[CH]2CCCCN2C(=O)C1=O
OpenEye OEToolkits 1.5.0CC1(COC(=O)CCCCCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O
OpenEye OEToolkits 1.5.0CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O)C

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InChI

InChI 1.03InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1

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InChIKey

InChI 1.03VUCSBBBCFXBFFY-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(24aS)-17,17-dimethylhexadecahydropyrido[2,1-c][1,9,4]dioxazacyclohenicosine-1,14,18,19(3H,21H)-tetrone
OpenEye OEToolkits 1.5.0(21S)-4,4-dimethyl-6,19-dioxa-1-azabicyclo[19.4.0]pentacosane-2,3,7,20-tetrone

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PDB entries

Showing all 1 items

PDB-1fki:
DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12

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