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- ChemComp-RH9: RHIZOPODIN -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RH9
NameName: rhizopodin

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Chemical information

Composition
Formula: C78H124N4O22 / Number of atoms: 228 / Formula weight: 1469.833 / Formal charge: 0
Others

2vyp

Type: non-polymer / Three letter code: RH9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VYP
History
Create componentJul 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / NMRShiftDB / PubChem / PubChem_TPharma / 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=C(C(C)C(OC)C\C=C\N(C=O)C)CCC(C)C(OC)CC3OC(=O)CC(O)CC(OC)C=CC=CCC(OC)c1nc(oc1)CC(O)C(C)(C)C(OC(=O)CC(O)CC(OC)C=CC=CCC(OC)c2nc(oc2)CC(O)C3(C)C)CC(OC)C(C)CCC(=O)C(C)C(OC)C\C=C\N(C=O)C
CACTVS 3.341CO[CH]1C[CH](O)CC(=O)O[CH](C[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC=CN(C)C=O)OC)C(C)(C)[CH](O)Cc2occ(n2)[CH](CC=CC=C[CH](C[CH](O)CC(=O)O[CH](C[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC=CN(C)C=O)OC)C(C)(C)[CH](O)Cc3occ(n3)[CH](CC=CC=C1)OC)OC)OC
OpenEye OEToolkits 1.5.0CC(CCC(=O)C(C)C(CC=CN(C)C=O)OC)C(CC1C(C(Cc2nc(co2)C(CC=CC=CC(CC(CC(=O)OC(C(C(Cc3nc(co3)C(CC=CC=CC(CC(CC(=O)O1)O)OC)OC)O)(C)C)CC(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)O)OC)OC)O)(C)C)OC

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SMILES CANONICAL

CACTVS 3.341CO[C@@H]\1C[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)C(C)(C)[C@@H](O)Cc2occ(n2)[C@H](C\C=C\C=C\[C@@H](C[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)C(C)(C)[C@@H](O)Cc3occ(n3)[C@H](C/C=C/C=C\1)OC)OC)OC
OpenEye OEToolkits 1.5.0C[C@@H](CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)[C@H](C[C@H]1C([C@H](Cc2nc(co2)[C@H](C\C=C\C=C\[C@@H](C[C@@H](CC(=O)O[C@H](C([C@H](Cc3nc(co3)[C@H](C\C=C\C=C\[C@@H](C[C@@H](CC(=O)O1)O)OC)OC)O)(C)C)C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)OC)O)OC)OC)O)(C)C)OC

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InChI

InChI 1.03InChI=1S/C78H124N4O22/c1-51(33-35-61(87)53(3)63(95-13)31-25-37-81(9)49-83)67(99-17)43-71-77(5,6)69(89)45-73-79-59(47-101-73)65(97-15)29-23-20-22-28-58(94-12)40-56(86)42-76(92)104-72(44-68(100-18)52(2)34-36-62(88)54(4)64(96-14)32-26-38-82(10)50-84)78(7,8)70(90)46-74-80-60(48-102-74)66(98-16)30-24-19-21-27-57(93-11)39-55(85)41-75(91)103-71/h19-28,37-38,47-58,63-72,85-86,89-90H,29-36,39-46H2,1-18H3/b23-20+,24-19+,27-21+,28-22+,37-25+,38-26+/t51-,52-,53-,54-,55-,56-,57-,58-,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1

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InChIKey

InChI 1.03MWDPPGCTEBRUNT-IKBNIWNCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-{[(3S,5S,9S,11R,12E,14E,17S,23S,25S,29S,31R,32E,34E,37S)-3,9,23,29-tetrahydroxy-11,17,31,37-tetramethoxy-4,4,24,24-tetramethyl-7,27-dioxo-6,20,26,40-tetraoxa-41,42-diazatricyclo[36.2.1.1~18,21~]dotetraconta-1(41),12,14,18,21(42),32,34,38-octaene-5,25-diyl]bis[(1E,4R,5R,9S,10S)-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-ene-11,1-diyl]}bis(N-methylformamide)

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PDB entries

Showing all 1 items

PDB-2vyp:
Rabbit-muscle G-actin in complex with myxobacterial rhizopodin

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