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- ChemComp-N32: 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: N32
NameName: 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid
Synonyms: Platencin

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Chemical information

Composition
Formula: C24H27NO6 / Number of atoms: 58 / Formula weight: 425.474 / Formal charge: 0
Others

4f32

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N32 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F32
History
Create componentJun 2, 2009
Modify descriptorJun 4, 2011
Other modificationMay 11, 2012
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 12.01O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC3(C(=O)C=CC42CCC(/C(=C)C2)CC34)C
CACTVS 3.370C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]3C[CH]4CC[C]3(CC4=C)C=CC1=O
OpenEye OEToolkits 1.7.6CC1(C2CC3CCC2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4CC[C@]3(CC4=C)C=CC1=O
OpenEye OEToolkits 1.7.6C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1

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InChIKey

InChI 1.03DWUHGPPFFABTIY-RLWZQHMASA-N

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PDB entries

Showing all 4 items

PDB-3ho2:
Structure of E.coli FabF(C163A) in complex with Platencin

PDB-4f32:
Crystal structure of 3-oxoacyl-[acyl-carrier-protein] synthase II from Burkholderia vietnamiensis in complex with platencin

PDB-4jv3:
Crystal structure of beta-ketoacyl synthase from Brucella melitensis in complex with platencin

PDB-8cn7:
Pa.FabF-C164Q in complex with platencin

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