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- ChemComp-H9H: 1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: H9H
NameName: 1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C28H35N5O3S / Number of atoms: 72 / Formula weight: 521.674 / Formal charge: 0
Others

6ic7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IC7
History
Create componentDec 3, 2018
Initial releaseApr 24, 2019
External linksUniChem / ChemSpider / Brenda / 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 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N
OpenEye OEToolkits 2.0.6CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(C#N)NC(=O)C5(CCCCC5)N

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)C5(N)CCCCC5)C#N
OpenEye OEToolkits 2.0.6CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@@]4(C#N)NC(=O)C5(CCCCC5)N

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InChI

InChI 1.03InChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1

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InChIKey

InChI 1.03SWZRIDKYXBZXMW-NAKRPHOHSA-N

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PDB entries

Showing all 1 items

PDB-6ic7:
Human cathepsin-C in complex with dipeptidyl cyclopropyl nitrile inhibitor 3

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