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- ChemComp-LMJ: (5aS,12aS,13aS)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LMJ
NameName: (5aS,12aS,13aS)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7
Synonyms: isomalbrancheamide D

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Chemical information

Composition
Formula: C21H23BrClN3O / Number of atoms: 50 / Formula weight: 448.784 / Formal charge: 0
Others

6o5g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LMJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O5G
History
Create componentMar 4, 2019
Modify nameMar 5, 2019
Initial releaseAug 7, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01C5(C)(C1CC32C(NC1(CN2CCC3)Cc6c4c(cc(c(c4)Cl)Br)nc56)=O)C
CACTVS 3.385CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6cc(Br)c(Cl)cc56)NC4=O
OpenEye OEToolkits 2.0.7CC1(c2c(c3cc(c(cc3[nH]2)Br)Cl)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]c6cc(Br)c(Cl)cc56)NC4=O
OpenEye OEToolkits 2.0.7CC1(c2c(c3cc(c(cc3[nH]2)Br)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C

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InChI

InChI 1.03InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-14(23)13(22)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1

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InChIKey

InChI 1.03HGDDRCCRXJDDLU-DQLDELGASA-N

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PDB entries

Showing all 1 items

PDB-6o5g:
Calmodulin in complex with isomalbrancheamide D

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