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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevE.01en
cml.methodUB3LYPen
cml.basissetGENen
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.energy.value-3393.5927499en
cml.energy.unitsEhen
cml.formula.genericC31H70FeN14O17en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC1CN(CN1)[Fe](O)(OC(C)O)(OC(O)CCC(O)O)N1CNC(C)C1.COC1OC(C[N-4])C(O)C(O)C1[N-4].CNC(N)N.CC(N)Oen
cml.formula.smilesCC1CN(CN1)[Fe](O)(OC(C)O)(OC(O)CCC(O)O)N1CNC(C)C1.COC1OC(C[N-4])C(O)C(O)C1[N-4].CNC(N)N.CC(N)Oen
cml.formula.smilesCC1CN(CN1)[Fe](O)(OC(C)O)(OC(O)CCC(O)O)N1CNC(C)C1.COC1OC(C[N-4])C(O)C(O)C1[N-4].CNC(N)N.CC(N)Oen
cml.formula.smilesCC1CN(CN1)[Fe](O)(OC(C)O)(OC(O)CCC(O)O)N1CNC(C)C1.COC1OC(C[N-4])C(O)C(O)C1[N-4].CNC(N)N.CC(N)Oen
dc.contributor.authorMiłaczewska, Anna-
dc.contributor.otherUniversitat de Gironaen
dc.coverage.spatialES Girona-
dc.date.accessioned2020-06-23T11:41:36Z-
dc.date.accessioned2020-06-23T12:11:20Z-
dc.date.available2020-06-23T11:41:36Z-
dc.date.available2020-06-23T12:11:20Z-
dc.date.created2020-06-23T13:41:34.931+02:00-
dc.date.issued2020-06-23T13:41:34.931+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/220273-
dc.descriptionTS for oxoferyl rotation from the pathway with protonated amine and hemiaminal intermediate-
dc.publisherJerzy Haber Institute of Catalysis and Surface Chemistry-
dc.publisherPolish Academy of Sciences-
dc.relationOriginal title: A study on the structure, mechanism and biochemistry of kanamycin B dioxygenase (KanJ) ? an enzyme with a broad range of substrates DOI: 10.1111/febs.15462*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-18-
dc.rightsCC BY 4.0 (c) UdG, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectAntibiotics-
dc.subjectEnzyme catalysis-
dc.subjectDensity functional calculations-
dc.titleTSr-
dc.typedataset-
dc.date.updated2020-06-23T11:41:36Z-
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Manuscript title: A study on the structure, mechanism and biochemistry of kanamycin B dioxygenase (KanJ) ? an enzyme with a broad range of substrates

DOI: 10.1111/febs.15462



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/220273

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