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- ChemComp-RXM: (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrah... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RXM
NameName: (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,1
Synonyms: Rifaximin

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Chemical information

Composition
Formula: C43H51N3O11 / Number of atoms: 108 / Formula weight: 785.879 / Formal charge: 0
Others

6bee

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BEE
History
Create componentOct 26, 2017
Other modificationOct 26, 2017
Initial releaseJul 18, 2018
Modify synonymsJun 5, 2020
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 12.01N4C(=O)C(C)=CC=CC(C)C(C(C)C(C(C)C(C(C)C(C=COC1(C(=O)c2c(O1)c(c(c5c2c6nc3cc(C)ccn3c6c4c5O)O)C)C)OC)OC(C)=O)O)O
CACTVS 3.385CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)c5n6ccc(C)cc6nc5c4c3C2=O
OpenEye OEToolkits 2.0.6Cc1ccn2c(c1)nc3c2c4c(c5c3c6c(c(c5O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)N4)C)C)O)C)O)C)OC(=O)C)C)OC)C)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(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)c5n6ccc(C)cc6nc5c4c3C2=O
OpenEye OEToolkits 2.0.6Cc1ccn2c(c1)nc3c2c4c(c5c3c6c(c(c5O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N4)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O

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InChI

InChI 1.03InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1

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InChIKey

InChI 1.03NZCRJKRKKOLAOJ-XRCRFVBUSA-N

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PDB entries

Showing all 1 items

PDB-6bee:
Crystal structure of VACV D13 in complex with Rifaximin

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