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- ChemComp-RBT: RIFABUTIN -

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Basic information

EntryDatabase: PDB chemical components / ID: RBT
NameName: rifabutin
Synonyms: (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,18,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17,19,21,25-

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Chemical information

Composition
Formula: C46H62N4O11 / Number of atoms: 123 / Formula weight: 847.005 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAD / Three letter code: RBT
History
Create componentJul 19, 2005
Modify descriptorJun 4, 2011
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 10.04O=C4c5c2C1=NC6(NC1=C3C(=O)c2c(O)c(c5OC4(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)N3)C)C)C)C)C)CCN(CC(C)C)CC6
CACTVS 3.341CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)CC(C)C)N=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 1.5.0Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C5C3=NC6(N5)CCN(CC6)CC(C)C)C2=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O

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SMILES CANONICAL

CACTVS 3.341CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)CC(C)C)N=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 1.5.0Cc1c(c2c3c4c1O[C@@](C4=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)NC(=C5C3=NC6(N5)CCN(CC6)CC(C)C)C2=O)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O

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InChI

InChI 1.03InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1

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InChIKey

InChI 1.03ATEBXHFBFRCZMA-VXTBVIBXSA-N

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PDB entries

Showing all 4 items

PDB-2a68:
Crystal structure of the T. thermophilus RNA polymerase holoenzyme in complex with antibiotic rifabutin

PDB-4cp3:
The structure of BCL6 BTB (POZ) domain in complex with the ansamycin antibiotic rifabutin.

PDB-6bec:
Crystal structure of VACV D13 in complex with Rifabutin

PDB-6zo9:
Binding of two rifabutins to the access pocket of AcrB-G621P T protomer

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