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- ChemComp-2FC: N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2FC
NameName: N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide

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Chemical information

Composition
Formula: C23H28N4O2 / Number of atoms: 57 / Formula weight: 392.494 / Formal charge: 0
Others

4p6e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2FC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P6E
History
Create componentMar 25, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 29, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(N1CCN(C)CC1)Nc2cc4c(cc2)CCCC4NC(=O)c3ccccc3
CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccc3CCC[CH](NC(=O)c4ccccc4)c3c2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)Nc2ccc3c(c2)C(CCC3)NC(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccc3CCC[C@@H](NC(=O)c4ccccc4)c3c2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)Nc2ccc3c(c2)[C@@H](CCC3)NC(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)/t21-/m1/s1

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InChIKey

InChI 1.03QTWWLOSRVGQGNN-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
OpenEye OEToolkits 1.9.2N-[(8R)-8-benzamido-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4p6e:
Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor

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