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- ChemComp-TDV: 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: TDV
NameName: 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one

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BIRD information

TypePeptide-like / Enzyme inhibitor
Details
  • Derivative compound of SUAM-1221
  • P2-substituted N-acyl-prolylpyrrolidine inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C27H30FN5O2 / Number of atoms: 65 / Formula weight: 475.558 / Formal charge: 0
Others

4bcd

CLT

RT0

VES

Type: peptide-like / PDB classification: HETAIN / Three letter code: TDV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BCD / Subcomponent: CLT, RT0, VES
History
Create componentOct 1, 2012
Modify subcomponent listMar 13, 2013
Modify descriptorSep 5, 2014
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

ACDLabs 12.01Fc5ccc(c1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3CCCC3)C4)cc5
CACTVS 3.385Fc1ccc(cc1)c2cn(nn2)[CH]3C[CH](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CCCC3)n4cc(nn4)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2cn(nn2)[C@H]3C[C@H](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCC(=O)N2C[C@H](C[C@H]2C(=O)N3CCCC3)n4cc(nn4)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C27H30FN5O2/c28-22-13-11-21(12-14-22)24-19-33(30-29-24)23-17-25(27(35)31-15-4-5-16-31)32(18-23)26(34)10-6-9-20-7-2-1-3-8-20/h1-3,7-8,11-14,19,23,25H,4-6,9-10,15-18H2/t23-,25-/m0/s1

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InChIKey

InChI 1.03LGXNBGWSOROIQH-ZCYQVOJMSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
OpenEye OEToolkits 1.9.21-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one

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PDB entries

Showing all 1 items

PDB-4bcd:
PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A NON-COVALENTLY BOUND P2-substituted N-acyl-prolylpyrrolidine inhibitor

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