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- ChemComp-C3E: (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: C3E
NameName: (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide

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Chemical information

Composition
Formula: C24H22ClN3O4 / Number of atoms: 54 / Formula weight: 451.902 / Formal charge: 0
Others

6exo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EXO
History
Create componentNov 9, 2017
Initial releaseApr 11, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(CC4)C#N
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)Cl)OCC=CCO2)C(=O)NC4(CC4)C#N

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SMILES CANONICAL

CACTVS 3.385Clc1cc2C[C@H](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC4(CC4)C#N
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OC/C=C/CO2)C(=O)NC4(CC4)C#N

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InChI

InChI 1.03InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1

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InChIKey

InChI 1.03DAGMBGOOMHAGIF-RTLBZRNLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide

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PDB entries

Showing all 2 items

PDB-6exo:
Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor

PDB-6ezp:
CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide

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