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- ChemComp-AJM: AJMALINE -

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Basic information

EntryDatabase: PDB chemical components / ID: AJM
NameName: ajmaline

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Chemical information

Composition
Formula: C18H22N2O2 / Number of atoms: 44 / Formula weight: 298.379 / Formal charge: 0
Others

1zr8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AJM / Model coordinates PDB-ID: 1ZR8
History
Create componentJun 3, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04OC2C14c6ccccc6N(C1C5N3C(O)CC(C2C3C4)C5)C
CACTVS 3.341CN1[CH]2[CH]3C[CH]4C[CH](O)N3[CH]5C[C]2([CH](O)[CH]45)c6ccccc16
OpenEye OEToolkits 1.5.0CN1c2ccccc2C34C1C5CC6CC(N5C(C3)C6C4O)O

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SMILES CANONICAL

CACTVS 3.341CN1[C@H]2[C@@H]3C[C@H]4C[C@H](O)N3[C@H]5C[C@@]2([C@H](O)[C@@H]45)c6ccccc16
OpenEye OEToolkits 1.5.0C[N@]1c2ccccc2[C@@]34[C@@H]1[C@@H]5C[C@H]6C[C@@H]([N@@]5[C@@H](C3)[C@H]6[C@H]4O)O

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InChI

InChI 1.03InChI=1S/C18H22N2O2/c1-19-11-5-3-2-4-10(11)18-8-13-15(17(18)22)9-6-12(16(18)19)20(13)14(21)7-9/h2-5,9,12-17,21-22H,6-8H2,1H3/t9-,12-,13-,14-,15-,16-,17+,18+/m0/s1

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InChIKey

InChI 1.03CFEPCEVMXPTZPJ-OGDRVKPDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol

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PDB entries

Showing all 4 items

PDB-1zr8:
Crystal Structure of the complex formed between group II phospholipase A2 and a plant alkaloid ajmaline at 2.0A resolution

PDB-2que:
Saturation of substrate-binding site using two natural ligands: Crystal structure of a ternary complex of phospholipase A2 with anisic acid and ajmaline at 2.25 A resolution

PDB-3cbi:
Crystal structure of the ternary complex of phospholipase A2 with ajmaline and anisic acid at 3.1 A resolution

PDB-3fg5:
Crystal structure determination of a ternary complex of phospholipase A2 with a pentapeptide FLSYK and Ajmaline at 2.5 A resolution

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