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- ChemComp-K16: Cephaeline -

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Basic information

EntryDatabase: PDB chemical components / ID: K16
NameName: Cephaeline
Synonyms: (1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

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Chemical information

Composition
Formula: C28H38N2O4 / Number of atoms: 72 / Formula weight: 466.612 / Formal charge: 0
Others

8q5i

Type: non-polymer / PDB classification: HETAIN / Three letter code: K16 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q5I
History
Create componentAug 10, 2023
Initial releaseSep 13, 2023
Modify nameOct 25, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / KEGG_Ligand / NMRShiftDB / Nikkaji / 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

CACTVS 3.385CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(O)c(OC)cc45
OpenEye OEToolkits 2.0.7CCC1CN2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)O)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45
OpenEye OEToolkits 2.0.7CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]4c5cc(c(cc5CCN4)O)OC)OC)OC

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InChI

InChI 1.06InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1

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InChIKey

InChI 1.06DTGZHCFJNDAHEN-OZEXIGSWSA-N

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PDB entries

Showing all 1 items

PDB-8q5i:
Structure of Candida albicans 80S ribosome in complex with cephaeline

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