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- ChemComp-HRB: N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURAN-3-YL]-L-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HRB
NameName: N-acetyl-1-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine

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Chemical information

Composition
Formula: C17H27N3O5 / Number of atoms: 52 / Formula weight: 353.413 / Formal charge: 0
Others

2ddq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HRB / Model coordinates PDB-ID: 2DDQ
History
Create componentFeb 6, 2006
Modify descriptorJun 4, 2011
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 10.04O=C(O)C(NC(=O)C)Cc1ncn(c1)C2C(OC(O)C2)CCCCC
CACTVS 3.341CCCCC[CH]1O[CH](O)C[CH]1n2cnc(C[CH](NC(C)=O)C(O)=O)c2
OpenEye OEToolkits 1.5.0CCCCCC1C(CC(O1)O)n2cc(nc2)CC(C(=O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@H]1O[C@@H](O)C[C@@H]1n2cnc(C[C@H](NC(C)=O)C(O)=O)c2
OpenEye OEToolkits 1.5.0CCCCC[C@@H]1[C@H](C[C@@H](O1)O)n2cc(nc2)C[C@@H](C(=O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-,15+,16+/m0/s1

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InChIKey

InChI 1.03INPAKWNFLOQYEI-CAOSSQGBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-acetyl-1-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine
OpenEye OEToolkits 1.5.0(2S)-2-acetamido-3-[1-[(2R,3S,5R)-5-hydroxy-2-pentyl-oxolan-3-yl]imidazol-4-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-2ddq:
Crystal Structure of the Fab fragment of a R310 antibody complexed with (R)-HNE-histidine adduct

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