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- ChemComp-HBN: N-(2-NAPHTHYL)HISTIDINAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: HBN
NameName: N-(2-naphthyl)histidinamide / Synonyms: L-HISTIDINE BETA NAPHTHYLAMIDE

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Chemical information

Composition
Formula: C16H16N4O / Number of atoms: 37 / Formula weight: 280.324 / Formal charge: 0
Others

1vea

HIS

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: H / Three letter code: HBN / Model coordinates PDB-ID: 1VEA / Parent comp.: HIS
History
Create componentApr 5, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / 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(Nc2cc1ccccc1cc2)C(N)Cc3cncn3
CACTVS 3.341N[CH](Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N

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SMILES CANONICAL

CACTVS 3.341N[C@H](Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N

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InChI

InChI 1.03InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1

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InChIKey

InChI 1.03DKDILZBBFKZMRO-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-naphthalen-2-yl-D-histidinamide
OpenEye OEToolkits 1.5.02-amino-3-(3H-imidazol-4-yl)-N-naphthalen-2-yl-propanamide

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PDB entries

Showing all 1 items

PDB-1vea:
Crystal Structure of HutP, an RNA binding antitermination protein

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