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- ChemComp-BC7: 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: BC7
NameName: 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone

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Chemical information

Composition
Formula: C32H44F3N5O4S / Number of atoms: 89 / Formula weight: 651.783 / Formal charge: 0
Others

5qc4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BC7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QC4
History
Create componentAug 8, 2017
Initial releaseDec 20, 2017
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 3.385CC(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2CC(CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC5)C(F)(F)F)C1

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCc2n(C[C@H](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2C[C@@H](CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC5)C(F)(F)F)C1

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InChI

InChI 1.03InChI=1S/C32H44F3N5O4S/c1-21(41)39-15-10-27-25(19-39)30(36-40(27)18-24(42)17-37-13-8-23(9-14-37)31(2,3)44)22-6-7-26(32(33,34)35)28(16-22)45-20-29(43)38-11-4-5-12-38/h6-7,16,23-24,42,44H,4-5,8-15,17-20H2,1-3H3/t24-/m1/s1

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InChIKey

InChI 1.03QMRXULKWYQUBRF-XMMPIXPASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone

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PDB entries

Showing all 1 items

PDB-5qc4:
Crystal structure of human Cathepsin-S with bound ligand

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