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- ChemComp-1RL: Benzoxazinorifamycin-2b -

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Basic information

EntryDatabase: PDB chemical components / ID: 1RL
NameName: Benzoxazinorifamycin-2b

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Chemical information

Composition
Formula: C49H61N3O13 / Number of atoms: 126 / Formula weight: 900.021 / Formal charge: 0
Others

4kn4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1RL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KN4
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=C6c5c1OC6(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)c5C3=Nc4c(OC=23)cccc4OCCN(CC)CC)C)C)C
CACTVS 3.370CCN(CC)CCOc1cccc2OC3=C4NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc12)c6C5=O)C
OpenEye OEToolkits 1.7.6CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)C(O6)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O

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SMILES CANONICAL

CACTVS 3.370CCN(CC)CCOc1cccc2OC3=C4NC(=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](C)[C@@H](OC)\C=C\O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc12)c6C5=O)C
OpenEye OEToolkits 1.7.6CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)[C@](O6)(O/C=C/C([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O

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InChI

InChI 1.03InChI=1S/C49H61N3O13/c1-12-52(13-2)21-23-61-32-18-15-19-33-37(32)50-38-34-35-42(56)29(8)45-36(34)47(58)49(10,65-45)62-22-20-31(60-11)26(5)44(63-30(9)53)28(7)41(55)27(6)40(54)24(3)16-14-17-25(4)48(59)51-39(43(35)57)46(38)64-33/h14-20,22,24,26-28,31,40-41,44,54-56H,12-13,21,23H2,1-11H3,(H,51,59)/b16-14?,22-20+,25-17-/t24-,26+,27+,28+,31-,40-,41+,44+,49-/m0/s1

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InChIKey

InChI 1.03NCYSEZCFZIFVEB-WLRQHHRRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-12-[2-(diethylamino)ethoxy]-5,21,23-trihydroxy-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-4kn4:
X-ray crystal structure of the Escherichia coli RNA polymerase in complex with Benzoxazinorifamycin-2b

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