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- ChemComp-9C9: 2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9C9
NameName: 2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide

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Chemical information

Composition
Formula: C26H29Cl2N7O2 / Number of atoms: 66 / Formula weight: 542.46 / Formal charge: 0
Others

5zfi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9C9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZFI
History
Create componentMar 13, 2018
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C1(N(CC(/NCC1Cc2c(Cl)cccc2Cl)=N/N(C)C)CC(=O)Nc4cc(c3cnn(C)c3)ccc4)=O
CACTVS 3.385CN(C)N=C1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[CH](CN1)Cc4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cccc(c2)NC(=O)CN3CC(=NN(C)C)NCC(C3=O)Cc4c(cccc4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)\N=C/1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[C@@H](CN/1)Cc4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cccc(c2)NC(=O)CN3C/C(=N/N(C)C)/NC[C@H](C3=O)Cc4c(cccc4Cl)Cl

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InChI

InChI 1.03InChI=1S/C26H29Cl2N7O2/c1-33(2)32-24-15-35(26(37)18(12-29-24)11-21-22(27)8-5-9-23(21)28)16-25(36)31-20-7-4-6-17(10-20)19-13-30-34(3)14-19/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,29,32)(H,31,36)/t18-/m1/s1

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InChIKey

InChI 1.03GKZIYEBJQVXMQL-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
OpenEye OEToolkits 2.0.62-[(3~{Z},6~{R})-6-[[2,6-bis(chloranyl)phenyl]methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-~{N}-[3-(1-methylpyrazol-4-yl)phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5zfi:
Mouse kallikrein 7 in complex with 6-benzyl-1,4-diazepan-7-one derivative

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