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- ChemComp-2QX: methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QX
NameName: methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate

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Chemical information

Composition
Formula: C44H54FN5O4 / Number of atoms: 108 / Formula weight: 735.929 / Formal charge: 0
Others

4pfc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PFC
History
Create componentApr 30, 2014
Modify descriptorSep 5, 2014
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / Brenda / GtoPharmacology / 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(OC)NCC(c1c(F)ccc(c1)CCCCCc2ccc(cc2)NC(=O)C(N3C(=O)C(N)CCC3)C4CCCCC4)Cc5cc6ccccc6nc5
CACTVS 3.385COC(=O)NC[CH](Cc1cnc2ccccc2c1)c3cc(CCCCCc4ccc(NC(=O)[CH](C5CCCCC5)N6CCC[CH](N)C6=O)cc4)ccc3F
OpenEye OEToolkits 1.9.2COC(=O)NCC(Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6=O)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(CCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CCC[C@H](N)C6=O)cc4)ccc3F
OpenEye OEToolkits 1.9.2COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCCCc4ccc(cc4)NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N

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InChI

InChI 1.03InChI=1S/C44H54FN5O4/c1-54-44(53)48-29-35(26-32-25-34-15-8-9-17-40(34)47-28-32)37-27-31(20-23-38(37)45)12-5-2-4-11-30-18-21-36(22-19-30)49-42(51)41(33-13-6-3-7-14-33)50-24-10-16-39(46)43(50)52/h8-9,15,17-23,25,27-28,33,35,39,41H,2-7,10-14,16,24,26,29,46H2,1H3,(H,48,53)(H,49,51)/t35-,39+,41+/m1/s1

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InChIKey

InChI 1.03SDVPSGCYRLUZSS-WXSHXSFMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
OpenEye OEToolkits 1.9.2methyl N-[(2S)-2-[5-[5-[4-[[(2S)-2-[(3S)-3-azanyl-2-oxidanylidene-piperidin-1-yl]-2-cyclohexyl-ethanoyl]amino]phenyl]pentyl]-2-fluoranyl-phenyl]-3-quinolin-3-yl-propyl]carbamate

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PDB entries

Showing all 1 items

PDB-4pfc:
Crystal structure of insulin degrading enzyme complexed with inhibitor

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