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- ChemComp-M6M: N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}a... -

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Basic information

EntryDatabase: PDB chemical components / ID: M6M
NameName: N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)

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Chemical information

Composition
Formula: C25H31F2N5O5 / Number of atoms: 68 / Formula weight: 519.541 / Formal charge: 0
Others

6ocw

02J

M64

ALA

M5Y

Type: peptide-like / PDB classification: ATOMP / Three letter code: M6M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OCW / Subcomponent: 02J, M64, ALA, M5Y
History
Create componentMar 26, 2019
Initial releaseOct 9, 2019
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 12.01c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O)CC(N3C(C)CCCC3)=O)C
CACTVS 3.385C[CH]1CCCCN1C(=O)C[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](C)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)NC(CC(=O)N2CCCCC2C)C(=O)NC(C)C(=O)NCc3ccc(cc3F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](C)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc3ccc(cc3F)F

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InChI

InChI 1.03InChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1

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InChIKey

InChI 1.03XOTJQAONWIKZEB-UVFQYZLESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
OpenEye OEToolkits 2.0.7~{N}-[(2~{S})-1-[[(2~{S})-1-[[2,4-bis(fluoranyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-4-[(2~{S})-2-methylpiperidin-1-yl]-1,4-bis(oxidanylidene)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6ocw:
Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor A85

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