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- ChemComp-MB5: (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: MB5
NameName: (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
Synonyms: malbrancheamide B

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Chemical information

Composition
Formula: C21H24ClN3O / Number of atoms: 50 / Formula weight: 369.888 / Formal charge: 0
Others

5wgw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MB5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WGW
History
Create componentJul 17, 2017
Initial releaseAug 16, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cc(cc4)Cl)n5)(C)C)C6
CACTVS 3.385CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccc(cc3[nH]2)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccc(cc3[nH]2)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C

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InChI

InChI 1.03InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1

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InChIKey

InChI 1.03DXPVAKSJZFQGSS-DQLDELGASA-N

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PDB entries

Showing all 4 items

PDB-5wgw:
Crystal Structure of Wild-type MalA', malbrancheamide B complex

PDB-5wgx:
Crystal Structure of MalA' H253A, malbrancheamide B complex

PDB-5wgy:
Crystal Structure of MalA' C112S/C128S, malbrancheamide B complex

PDB-6pvf:
Crystal structure of PhqK in complex with malbrancheamide B

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