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- ChemComp-RFH: (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: RFH
NameName: (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9- ...Name: (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate

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Chemical information

Composition
Formula: C43H58N4O13 / Number of atoms: 118 / Formula weight: 838.94 / Formal charge: 0
Others

6c7s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RFH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C7S
History
Create componentJan 25, 2018
Initial releaseApr 18, 2018
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=C(N)C(=[C@H][C@H]=[C@H]C(C)C(O)C(C)C(C(C)C(C(C)C(\C=C\OC1(C(c2c(O1)c(c(c3c2C(=O)C(=C(O)C3=O)[C@H]=NN4CCN(CC4)C)O)C)=O)C)OC)OC(=O)C)O)C
CACTVS 3.385CO[CH](C=CO[C]1(C)Oc2c(C)c(O)c3C(=O)C(=C(C=NN4CCN(C)CC4)C(=O)c3c2C1=O)O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)C=CC=C(C)C(N)=O
OpenEye OEToolkits 2.0.6Cc1c(c2c(c3c1OC(C3=O)(C)OC=CC(C(C)C(C(C)C(C(C)C(C(C)C=CC=C(C)C(=O)N)O)O)OC(=O)C)OC)C(=O)C(=C(C2=O)O)C=NN4CCN(CC4)C)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C)c(O)c3C(=O)C(=C(/C=N/N4CCN(C)CC4)C(=O)c3c2C1=O)O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(C)/C(N)=O
OpenEye OEToolkits 2.0.6Cc1c(c2c(c3c1O[C@](C3=O)(C)O/C=C/[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(\C)/C(=O)N)O)O)OC(=O)C)OC)C(=O)C(=C(C2=O)O)C=NN4CCN(CC4)C)O

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InChI

InChI 1.03InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-51,53H,15-18H2,1-10H3,(H2,44,56)/b12-11+,19-14+,22-13+,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1

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InChIKey

InChI 1.03ABIUUBSHMGGSQA-ONSLPDPNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate
OpenEye OEToolkits 2.0.6[(1~{E},3~{S},4~{R},5~{S},6~{R},7~{R},8~{R},9~{S},10~{S},11~{E},13~{E})-15-azanyl-1-[(2~{S})-2,4-dimethyl-8-[(4-methylpiperazin-1-yl)iminomethyl]-5,7-bis(oxidanyl)-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-2-yl]oxy-3-methoxy-4,6,8,10,14-pentamethyl-7,9-bis(oxidanyl)-15-oxidanylidene-pentadeca-1,11,13-trien-5-yl] ethanoate

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PDB entries

Showing all 1 items

PDB-6c7s:
Structure of Rifampicin Monooxygenase with Product Bound

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