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- ChemComp-ZBX: methyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZBX
NameName: methyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate

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Chemical information

Composition
Formula: C23H22O8 / Number of atoms: 53 / Formula weight: 426.416 / Formal charge: 0
Others

7pgj

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZBX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PGJ
History
Create componentDec 17, 2012
Initial releaseAug 24, 2022
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

CACTVS 3.385CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[CH]1C(=O)OC
OpenEye OEToolkits 2.0.7CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4OC)C3=O)C1C(=O)OC)O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[C@H]1C(=O)OC
OpenEye OEToolkits 2.0.7CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4OC)C3=O)[C@H]1C(=O)OC)O)O

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InChI

InChI 1.03InChI=1S/C23H22O8/c1-4-23(29)9-13(24)15-11(18(23)22(28)31-3)8-12-17(20(15)26)21(27)16-10(19(12)25)6-5-7-14(16)30-2/h5-8,13,18,24,26,29H,4,9H2,1-3H3/t13-,18-,23+/m0/s1

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InChIKey

InChI 1.03NTDFHDOMIWPJES-PUMRXTBWSA-N

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PDB entries

Showing all 1 items

PDB-7pgj:
Chimeric carminomycin-4-O-methyltransferase (DnrK) with regions from 10-decarboxylate TamK and 10-hydroxylase RdmB, together with a single point mutation F297G

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