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- ChemComp-S43: (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: S43
NameName: (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione

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Chemical information

Composition
Formula: C28H45N3O5 / Number of atoms: 81 / Formula weight: 503.674 / Formal charge: 0
Others

6qbh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QBH
History
Create componentDec 21, 2018
Initial releaseJan 29, 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

CACTVS 3.385CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O
OpenEye OEToolkits 2.0.6CC(C)C1C(=O)NCCCCCCCCCCCOC(=O)NC(C(CC(=O)N1)O)Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O
OpenEye OEToolkits 2.0.6CC(C)[C@H]1C(=O)NCCCCCCCCCCCOC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2ccccc2

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InChI

InChI 1.03InChI=1S/C28H45N3O5/c1-21(2)26-27(34)29-17-13-8-6-4-3-5-7-9-14-18-36-28(35)30-23(24(32)20-25(33)31-26)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,26,32H,3-9,13-14,17-20H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t23-,24-,26-/m0/s1

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InChIKey

InChI 1.03ISMDILRWKSYCOD-GNKBHMEESA-N

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PDB entries

Showing all 1 items

PDB-6qbh:
Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33

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