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- ChemComp-NUC: (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]aze... -

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Basic information

EntryDatabase: PDB chemical components / ID: NUC
NameName: (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

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Chemical information

Composition
Formula: C23H24N4O3 / Number of atoms: 54 / Formula weight: 404.462 / Formal charge: 0
Others

7umw

Type: non-polymer / PDB classification: HETAIN / Three letter code: NUC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UMW
History
Create componentApr 8, 2022
Initial releaseDec 14, 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 12.01NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C
CACTVS 3.385CN(Cc1oc2ccccc2c1C)C(=O)C=Cc3cnc4NC(=O)[CH](N)CCc4c3
OpenEye OEToolkits 2.0.7Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)N

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SMILES CANONICAL

CACTVS 3.385CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@@H](N)CCc4c3
OpenEye OEToolkits 2.0.7Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@H](CC4)N

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InChI

InChI 1.03InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m0/s1

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InChIKey

InChI 1.03ZWQNEFFHBSGFHV-HKMNZKMDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
OpenEye OEToolkits 2.0.7(~{E})-3-[(7~{S})-7-azanyl-8-oxidanylidene-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

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PDB entries

Showing all 2 items

PDB-7umw:
Crystal structure of E. Coli FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide)

PDB-7umy:
Crystal structure of Acinetobacter baumannii FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide)

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