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- ChemComp-EGF: ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: EGF
NameName: ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3- ...Name: ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

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Chemical information

Composition
Formula: C33H41N5O8 / Number of atoms: 87 / Formula weight: 635.707 / Formal charge: 0
Others

6lka

Type: non-polymer / PDB classification: HETAIN / Three letter code: EGF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LKA
History
Create componentDec 20, 2019
Initial releaseJun 17, 2020
External linksUniChem / ChemSpider / 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

CACTVS 3.385CC(C)[CH](NC(=O)c1cc(C)on1)C(=O)N[CH]2[CH](OCCC=CCOC(=O)C=C[CH](C[CH]3CCNC3=O)NC2=O)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)NC(C(C)C)C(=O)NC2C(OCCC=CCOC(=O)C=CC(NC2=O)CC3CCNC3=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@H]2[C@@H](OCC/C=C/COC(=O)\C=C/[C@H](C[C@@H]3CCNC3=O)NC2=O)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2[C@@H](OCC/C=C/COC(=O)/C=C\[C@@H](NC2=O)C[C@@H]3CCNC3=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C33H41N5O8/c1-20(2)27(36-31(41)25-18-21(3)46-38-25)32(42)37-28-29(22-10-6-4-7-11-22)45-17-9-5-8-16-44-26(39)13-12-24(35-33(28)43)19-23-14-15-34-30(23)40/h4-8,10-13,18,20,23-24,27-29H,9,14-17,19H2,1-3H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)/b8-5+,13-12-/t23-,24+,27-,28-,29-/m0/s1

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InChIKey

InChI 1.03XPQNIWALCQRNAP-GPCDZKPZSA-N

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PDB entries

Showing all 1 items

PDB-6lka:
Crystal Structure of EV71-3C protease with a Novel Macrocyclic Compounds

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