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- ChemComp-BB1: 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAM... -

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Basic information

EntryDatabase: PDB chemical components / ID: BB1
NameName: 2-[(formyl-hydroxy-amino)-methyl]-hexanoic acid (1-dimethylcarbamoyl-2,2-dimethyl-propyl)-amide
Synonyms: BB-3497

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Chemical information

Composition
Formula: C16H31N3O4 / Number of atoms: 54 / Formula weight: 329.435 / Formal charge: 0
Others

1g27

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BB1 / Model coordinates PDB-ID: 1G27
History
Create componentOct 22, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(N(C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C
CACTVS 3.341CCCC[CH](CN(O)C=O)C(=O)N[CH](C(=O)N(C)C)C(C)(C)C
OpenEye OEToolkits 1.5.0CCCCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
OpenEye OEToolkits 1.5.0CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1

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InChIKey

InChI 1.03AVDLWYHBABSSHC-CHWSQXEVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-{[formyl(hydroxy)amino]methyl}hexanamide
OpenEye OEToolkits 1.5.0(2R)-N-[(2S)-1-dimethylamino-3,3-dimethyl-1-oxo-butan-2-yl]-2-[(hydroxy-methanoyl-amino)methyl]hexanamide

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PDB entries

Showing all 1 items

PDB-1g27:
CRYSTAL STRUCTURE OF E.COLI POLYPEPTIDE DEFORMYLASE COMPLEXED WITH THE INHIBITOR BB-3497

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