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- ChemComp-JKT: tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: JKT
NameName: tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate

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BIRD information

TypePeptide-like / Enzyme inhibitor
Details
  • P2- substituted N-acyl-prolylpyrrolidine inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C28H41N7O5 / Number of atoms: 81 / Formula weight: 555.669 / Formal charge: 0
Others

4bcc

CLT

VH0

BOC

V8W

Type: non-polymer / PDB classification: HETAIN / Three letter code: JKT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BCC / Subcomponent: CLT, VH0, BOC, V8W
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 12.01O=C(OC(C)(C)C)NCc1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3C(C(O)N)CCC3)C4
CACTVS 3.385CC(C)(C)OC(=O)NCc1cn(nn1)[CH]2C[CH](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[CH]4[CH](N)O
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NCc1cn(nn1)C2CC(N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCCC4C(N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O

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InChI

InChI 1.03InChI=1S/C28H41N7O5/c1-28(2,3)40-27(39)30-16-20-17-35(32-31-20)21-15-23(26(38)33-14-8-12-22(33)25(29)37)34(18-21)24(36)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,17,21-23,25,37H,7-8,11-16,18,29H2,1-3H3,(H,30,39)/t21-,22-,23-,25+/m0/s1

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InChIKey

InChI 1.03MVZCEONBTBQGTK-KELBGUDLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl ({1-[(3S,5S)-5-({(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)carbamate
OpenEye OEToolkits 1.9.2tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[(R)-azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate

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PDB entries

Showing all 1 items

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

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