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- ChemComp-HWE: (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4... -

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Basic information

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

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Chemical information

Composition
Formula: C28H45N3O4 / Number of atoms: 80 / Formula weight: 487.675 / Formal charge: 0
Others

6qcb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QCB
History
Create componentDec 30, 2018
Initial releaseJan 29, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
OpenEye OEToolkits 2.0.6CC(C)C1C(=O)NCCCCCCCCCCCC(=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)CCCCCCCCCCCNC1=O
OpenEye OEToolkits 2.0.6CC(C)[C@H]1C(=O)NCCCCCCCCCCCC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2ccccc2

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InChI

InChI 1.03InChI=1S/C28H45N3O4/c1-21(2)27-28(35)29-18-14-9-7-5-3-4-6-8-13-17-25(33)30-23(24(32)20-26(34)31-27)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,27,32H,3-9,13-14,17-20H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)/t23-,24-,27-/m0/s1

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InChIKey

InChI 1.03FTRRUFDJLIEMLS-DPZBCOQUSA-N

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PDB entries

Showing all 1 items

PDB-6qcb:
Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9

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