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- ChemComp-M9G: N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: M9G
NameName: N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide

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Chemical information

Composition
Formula: C30H31FN6O4 / Number of atoms: 72 / Formula weight: 558.603 / Formal charge: 0
Others

6ode

02J

M6J

M9D

Type: peptide-like / PDB classification: ATOMP / Three letter code: M9G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ODE / Subcomponent: 02J, M6J, M9D
History
Create componentMar 27, 2019
Initial releaseOct 9, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01c1c(onc1C(=O)NC(C(NC(C)c2nc(cn2)c3ccccc3F)=O)CC(N5CCCC5c4ccccc4)=O)C
CACTVS 3.385C[CH](NC(=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccccc3)C(=O)NC(C)c4[nH]c(cn4)c5ccccc5F

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)C(=O)N[C@@H](C)c4[nH]c(cn4)c5ccccc5F

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InChI

InChI 1.03InChI=1S/C30H31FN6O4/c1-18-15-24(36-41-18)30(40)35-23(16-27(38)37-14-8-13-26(37)20-9-4-3-5-10-20)29(39)33-19(2)28-32-17-25(34-28)21-11-6-7-12-22(21)31/h3-7,9-12,15,17,19,23,26H,8,13-14,16H2,1-2H3,(H,32,34)(H,33,39)(H,35,40)/t19-,23-,26+/m0/s1

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InChIKey

InChI 1.03KYSUEPWILKTYPX-FPDDQMOCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(2~{S})-1-[[(1~{S})-1-[5-(2-fluorophenyl)-1~{H}-imidazol-2-yl]ethyl]amino]-1,4-bis(oxidanylidene)-4-[(2~{R})-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6ode:
Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor B6

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