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- ChemComp-C7Q: (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7Q
NameName: (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide

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Chemical information

Composition
Formula: C25H26ClN3O3 / Number of atoms: 58 / Formula weight: 451.945 / Formal charge: 0
Others

6ezx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C7Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EZX
History
Create componentNov 17, 2017
Initial releaseApr 11, 2018
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 3.385Clc1cc2C[CH](NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4)C=N
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCC=CCOc3ccc(cc3Cl)CC(NC2=O)C(=O)NC4(CC4)C=N

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SMILES CANONICAL

CACTVS 3.385Clc1cc2C[C@H](NC(=O)c3ccccc3CC/C=C/COc1cc2)C(=O)NC4(CC4)C=N
OpenEye OEToolkits 2.0.6[H]/N=C\C1(CC1)NC(=O)[C@@H]2Cc3ccc(c(c3)Cl)OC/C=C/CCc4ccccc4C(=O)N2

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InChI

InChI 1.03InChI=1S/C25H26ClN3O3/c26-20-14-17-9-10-22(20)32-13-5-1-2-6-18-7-3-4-8-19(18)23(30)28-21(15-17)24(31)29-25(16-27)11-12-25/h1,3-5,7-10,14,16,21,27H,2,6,11-13,15H2,(H,28,30)(H,29,31)/b5-1+,27-16-/t21-/m0/s1

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InChIKey

InChI 1.03CJAUYAHYMUMAOK-WEUOEPLYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6ezx:
CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide

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