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- ChemComp-XJO: (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxoo... -

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Basic information

EntryDatabase: PDB chemical components / ID: XJO
NameName: (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate

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Chemical information

Composition
Formula: C27H39NO5 / Number of atoms: 72 / Formula weight: 457.602 / Formal charge: 0
Others

4umz

Type: non-polymer / PDB classification: HETAIN / Three letter code: XJO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UMZ
History
Create componentMay 22, 2014
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)c1ccccc1CN(C)C)C2C)C)C)CC
CACTVS 3.385CC[CH]1OC(=O)[CH](C)[CH](OC(=O)c2ccccc2CN(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
OpenEye OEToolkits 1.7.6CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccccc2CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
OpenEye OEToolkits 1.7.6CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)C)C

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InChI

InChI 1.03InChI=1S/C27H39NO5/c1-8-24-17(2)13-14-23(29)18(3)15-19(4)25(20(5)26(30)32-24)33-27(31)22-12-10-9-11-21(22)16-28(6)7/h9-14,17-20,24-25H,8,15-16H2,1-7H3/b14-13+/t17-,18-,19+,20-,24-,25+/m1/s1

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InChIKey

InChI 1.03MOCRSXQIFXBPAF-JBTKYFGMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
OpenEye OEToolkits 1.7.6[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 2-[(dimethylamino)methyl]benzoate

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PDB entries

Showing all 1 items

PDB-4umz:
PikC D50N mutant in complex with the engineered substrate mimic bearing a 2-dimethylaminomethylbenzoate group

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