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- ChemComp-PM7: (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: PM7
NameName: (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
Synonyms: premalbrancheamide E

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Chemical information

Composition
Formula: C21H25N3O / Number of atoms: 50 / Formula weight: 335.443 / Formal charge: 0
Others

5wgs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PM7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WGS
History
Create componentJul 17, 2017
Initial releaseAug 16, 2017
Modify synonymsMar 1, 2021
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 12.01N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cccc4)n5)(C)C)C6
CACTVS 3.385CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6ccccc56)NC4=O
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccccc3[nH]2)CC45C1CC6(CCCN6C4)C(=O)N5)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6ccccc56)NC4=O
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccccc3[nH]2)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C

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InChI

InChI 1.03InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1

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InChIKey

InChI 1.03LBTZXCFDJFHPMI-DQLDELGASA-N

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PDB entries

Showing all 6 items

PDB-5wgr:
Crystal Structure of Wild-type MalA', premalbrancheamide complex

PDB-5wgs:
Crystal Structure of MalA' H253F, premalbrancheamide complex

PDB-5wgt:
Crystal Structure of MalA' H253A, premalbrancheamide complex

PDB-5wgu:
Crystal Structure of MalA' E494D, premalbrancheamide complex

PDB-5wgv:
Crystal Structure of MalA' C112S/C128S, premalbrancheamide complex

PDB-6nkk:
Structure of PhqE Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and premalbrancheamide

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