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- ChemComp-JVH: 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10... -

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Basic information

EntryDatabase: PDB chemical components / ID: JVH
NameName: 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide

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Chemical information

Composition
Formula: C23H27N3O5 / Number of atoms: 58 / Formula weight: 425.478 / Formal charge: 0
Others

6r8w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JVH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R8W
History
Create componentApr 2, 2019
Initial releaseNov 27, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O[CH]1CO[CH]2C[CH]1Nc3ccc(CNC(=O)CN4C(=O)[CH]5[CH]6CC[CH](C6)[CH]5C4=O)cc23
OpenEye OEToolkits 2.0.7c1cc2c(cc1CNC(=O)CN3C(=O)C4C5CCC(C5)C4C3=O)C6CC(N2)C(CO6)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CNC(=O)CN4C(=O)[C@@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc23
OpenEye OEToolkits 2.0.7c1cc2c(cc1CNC(=O)CN3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@H]4C3=O)[C@H]6C[C@@H](N2)[C@@H](CO6)O

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InChI

InChI 1.03InChI=1S/C23H27N3O5/c27-17-10-31-18-7-16(17)25-15-4-1-11(5-14(15)18)8-24-19(28)9-26-22(29)20-12-2-3-13(6-12)21(20)23(26)30/h1,4-5,12-13,16-18,20-21,25,27H,2-3,6-10H2,(H,24,28)/t12-,13+,16-,17-,18-,20+,21-/m1/s1

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InChIKey

InChI 1.03BOGJVTQQRCPUBE-MZBUVPGESA-N

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PDB entries

Showing all 1 items

PDB-6r8w:
Human Cyclophilin D in complex with 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide

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