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- ChemComp-ZGV: 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZGV
NameName: 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid

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Chemical information

Composition
Formula: C18H22N2O5 / Number of atoms: 47 / Formula weight: 346.378 / Formal charge: 0
Others

7mk5

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZGV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MK5
History
Create componentApr 22, 2021
Initial releaseFeb 2, 2022
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 12.01OC(=O)N1CC=C1/C=C/C(=O)NC(=O)/C=CC(\C)=C\C=C\C(O)CC
CACTVS 3.385CC[CH](O)C=CC=C(C)C=CC(=O)NC(=O)C=CC1=CCN1C(O)=O
OpenEye OEToolkits 2.0.7CCC(C=CC=C(C)C=CC(=O)NC(=O)C=CC1=CCN1C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](O)\C=C\C=C(C)\C=C\C(=O)NC(=O)\C=C\C1=CCN1C(O)=O
OpenEye OEToolkits 2.0.7CC[C@@H](/C=C/C=C(\C)/C=C/C(=O)NC(=O)/C=C/C1=CCN1C(=O)O)O

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InChI

InChI 1.03InChI=1S/C18H22N2O5/c1-3-15(21)6-4-5-13(2)7-9-16(22)19-17(23)10-8-14-11-12-20(14)18(24)25/h4-11,15,21H,3,12H2,1-2H3,(H,24,25)(H,19,22,23)/b6-4+,9-7+,10-8+,13-5+/t15-/m0/s1

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InChIKey

InChI 1.03SEMHODIMVPKJPJ-ATTYUXRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid
OpenEye OEToolkits 2.0.74-[(~{E})-3-[[(2~{E},4~{E},6~{E},8~{S})-4-methyl-8-oxidanyl-deca-2,4,6-trienoyl]amino]-3-oxidanylidene-prop-1-enyl]-2~{H}-azete-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7mk5:
Crystal structure of Escherichia coli ClpP covalently inhibited by clipibicyclene

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