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- ChemComp-BCJ: (4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsul... -

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Basic information

EntryDatabase: PDB chemical components / ID: BCJ
NameName: (4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4- ...Name: (4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one

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Chemical information

Composition
Formula: C34H49F3N6O5S2 / Number of atoms: 99 / Formula weight: 742.915 / Formal charge: 0
Others

5qc6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BCJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QC6
History
Create componentAug 8, 2017
Initial releaseDec 20, 2017
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385C[CH]1CCN(CCSc2cc(ccc2C(F)(F)F)c3nn(C[CH](O)CN4CC[CH](CC4)N5C[CH](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC1
OpenEye OEToolkits 2.0.6CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F)c3c4c(n(n3)CC(CN5CCC(CC5)N6CC(CC6=O)O)O)CCN(C4)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCN(CCSc2cc(ccc2C(F)(F)F)c3nn(C[C@@H](O)CN4CC[C@H](CC4)N5C[C@@H](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC1
OpenEye OEToolkits 2.0.6CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F)c3c4c(n(n3)C[C@H](CN5CCC(CC5)N6C[C@H](CC6=O)O)O)CCN(C4)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C34H49F3N6O5S2/c1-23-5-10-39(11-6-23)15-16-49-31-17-24(3-4-29(31)34(35,36)37)33-28-22-41(50(2,47)48)14-9-30(28)43(38-33)21-27(45)19-40-12-7-25(8-13-40)42-20-26(44)18-32(42)46/h3-4,17,23,25-27,44-45H,5-16,18-22H2,1-2H3/t26-,27-/m0/s1

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InChIKey

InChI 1.03CKJQVJQFVFWPOY-SVBPBHIXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one

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PDB entries

Showing all 1 items

PDB-5qc6:
Crystal structure of human Cathepsin-S with bound ligand

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