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- ChemComp-HUB: HUPERZINE B -

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Basic information

EntryDatabase: PDB chemical components / ID: HUB
NameName: huperzine B

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Chemical information

Composition
Formula: C16H20N2O / Number of atoms: 39 / Formula weight: 256.343 / Formal charge: 0
Others

1gpn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HUB / Model coordinates PDB-ID: 1GPN
History
Create componentNov 7, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / KEGG_Ligand / PubChem / PubChem_TPharma / SureChEMBL / 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=C1C=CC2=C(N1)CC3C=C(CC24NCCCC34)C
CACTVS 3.341CC1=C[CH]2CC3=C(C=CC(=O)N3)[C]4(C1)NCCC[CH]24
OpenEye OEToolkits 1.5.0CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4

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SMILES CANONICAL

CACTVS 3.341CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24
OpenEye OEToolkits 1.5.0CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4

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InChI

InChI 1.03InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1

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InChIKey

InChI 1.03YYWGABLTRMRUIT-HWWQOWPSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4aR,5R,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8(7H)-one

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PDB entries

Showing all 1 items

PDB-1gpn:
STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH HUPERZINE B AT 2.35A RESOLUTION

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