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- ChemComp-4T2: tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4T2
NameName: tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate

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Chemical information

Composition
Formula: C20H24N4O5 / Number of atoms: 53 / Formula weight: 400.428 / Formal charge: 0
Others

4zw8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4T2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZW8
History
Create componentMay 21, 2015
Initial releaseMar 30, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01CC(OC(NC(c1ccc(cc1)c2cccc(c2)\C(=N\O)N)C(=O)NO)=O)(C)C
CACTVS 3.385CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cccc(c2)C(N)=NO
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cccc(c2)C(=NO)N)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N\O
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cccc(c2)/C(=N/O)/N)C(=O)NO

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InChI

InChI 1.03InChI=1S/C20H24N4O5/c1-20(2,3)29-19(26)22-16(18(25)24-28)13-9-7-12(8-10-13)14-5-4-6-15(11-14)17(21)23-27/h4-11,16,27-28H,1-3H3,(H2,21,23)(H,22,26)(H,24,25)/t16-/m0/s1

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InChIKey

InChI 1.03CCCMQBNSUBVSAB-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate
OpenEye OEToolkits 1.9.2tert-butyl N-[(1S)-2-(oxidanylamino)-1-[4-[3-[(Z)-N'-oxidanylcarbamimidoyl]phenyl]phenyl]-2-oxidanylidene-ethyl]carbamate

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PDB entries

Showing all 1 items

PDB-4zw8:
X-ray crystal structure of PfA-M1 in complex with hydroxamic acid-based inhibitor 9r

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