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- ChemComp-8VX: (R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VX
NameName: (R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)phenyl)acetamide
Synonyms: 2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-N-(3-methylsulfonylphenyl)ethanamide

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Chemical information

Composition
Formula: C24H30ClN5O5S / Number of atoms: 66 / Formula weight: 536.043 / Formal charge: 0
Others

5yjk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8VX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YJK
History
Create componentOct 11, 2017
Modify nameNov 20, 2017
Initial releaseDec 6, 2017
Modify synonymsMar 13, 2021
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 3.385COc1ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=NN(C)C
OpenEye OEToolkits 2.0.6CN(C)N=C1CN(C(=O)C(CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Cl)cc1C[C@@H]2CN\C(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=N/N(C)C
OpenEye OEToolkits 2.0.6CN(C)/N=C\1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C24H30ClN5O5S/c1-29(2)28-22-14-30(15-23(31)27-19-6-5-7-20(12-19)36(4,33)34)24(32)17(13-26-22)10-16-11-18(25)8-9-21(16)35-3/h5-9,11-12,17H,10,13-15H2,1-4H3,(H,26,28)(H,27,31)/t17-/m1/s1

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InChIKey

InChI 1.03NWZUZBYLXNQLIF-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-5yjk:
Human kallikrein 7 in complex with 1,4-diazepane-7-one 1-acetamide derivative

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