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- ChemComp-1RM: Benzoxazinorifamycin-2c -

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Basic information

EntryDatabase: PDB chemical components / ID: 1RM
NameName: Benzoxazinorifamycin-2c

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Chemical information

Composition
Formula: C56H70N6O13 / Number of atoms: 145 / Formula weight: 1035.187 / Formal charge: 0
Others

4kn7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1RM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KN7
History
Create componentMay 9, 2013
Initial releaseMay 22, 2013
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=C8c7c1OC8(OC=CC(OC)C(C)C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)NC=2C(=O)c(c(O)c1C)c7C3=Nc6c(OC=23)cccc6OCCCCN5CCN(CCn4ccnc4)CC5)C)C)C
CACTVS 3.370CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4C(=O)C(=C5Oc6cccc(OCCCCN7CCN(CC7)CCn8ccnc8)c6N=C5c4c3C2=O)NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C
OpenEye OEToolkits 1.7.6Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C5C3=Nc6c(cccc6OCCCCN7CCN(CC7)CCn8ccnc8)O5)C2=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O

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SMILES CANONICAL

CACTVS 3.370CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5Oc6cccc(OCCCCN7CCN(CC7)CCn8ccnc8)c6N=C5c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C
OpenEye OEToolkits 1.7.6Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)NC(=C5C3=Nc6c(cccc6OCCCCN7CCN(CC7)CCn8ccnc8)O5)C2=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O

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InChI

InChI 1.03InChI=1S/C56H70N6O13/c1-31-14-12-15-32(2)55(69)59-46-50(67)42-41(45-53(46)74-40-17-13-16-39(44(40)58-45)71-28-11-10-20-60-22-24-61(25-23-60)26-27-62-21-19-57-30-62)43-52(36(6)49(42)66)75-56(8,54(43)68)72-29-18-38(70-9)33(3)51(73-37(7)63)35(5)48(65)34(4)47(31)64/h12-19,21,29-31,33-35,38,47-48,51,64-66H,10-11,20,22-28H2,1-9H3,(H,59,69)/b14-12+,29-18+,32-15?/t31-,33+,34+,35+,38-,47-,48+,51+,56-/m0/s1

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InChIKey

InChI 1.03BWDTVIVNIJMQGS-DORLTJSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-12-(4-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}butoxy)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate

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PDB entries

Showing all 1 items

PDB-4kn7:
X-ray crystal structure of the Escherichia coli RNA polymerase in complex with Benzoxazinorifamycin-2c

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