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- ChemComp-M6Y: 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: M6Y
NameName: N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)

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Chemical information

Composition
Formula: C29H31F2N5O5 / Number of atoms: 72 / Formula weight: 567.584 / Formal charge: 0
Others

6ocz

02J

M6J

ALA

M5Y

Type: peptide-like / PDB classification: ATOMP / Three letter code: M6Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OCZ / Subcomponent: 02J, M6J, ALA, M5Y
History
Create componentMar 26, 2019
Initial releaseOct 9, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(N4CCCC4c3ccccc3)=O)C
CACTVS 3.385C[CH](NC(=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)NC(=O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccccc3)C(=O)NC(C)C(=O)NCc4ccc(cc4F)F

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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)C(=O)NCc4ccc(F)cc4F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)C(=O)N[C@@H](C)C(=O)NCc4ccc(cc4F)F

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InChI

InChI 1.03InChI=1S/C29H31F2N5O5/c1-17-13-24(35-41-17)29(40)34-23(15-26(37)36-12-6-9-25(36)19-7-4-3-5-8-19)28(39)33-18(2)27(38)32-16-20-10-11-21(30)14-22(20)31/h3-5,7-8,10-11,13-14,18,23,25H,6,9,12,15-16H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t18-,23-,25+/m0/s1

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InChIKey

InChI 1.03ZUCKFGZJAOBNRP-VVMVZBAXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-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]-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-6ocz:
Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor A86

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