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- ChemComp-ZHD: (3~{E},5~{Z},7~{E},9~{R},10~{S},11~{E},13~{E},15~{E},17~{R},18~{S... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZHD
NameName: (3~{E},5~{Z},7~{E},9~{R},10~{S},11~{E},13~{E},15~{E},17~{R},18~{S},20~{S})-20-[(1~{R})-1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4,6-dimethyl- ...Name: (3~{E},5~{Z},7~{E},9~{R},10~{S},11~{E},13~{E},15~{E},17~{R},18~{S},20~{S})-20-[(1~{R})-1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-3-methoxy-6-(3-methoxypropyl)-5-methyl-2,4-bis(oxidanyl)oxan-2-yl]ethyl]-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
Synonyms: Ammocidin A

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Chemical information

Composition
Formula: C59H96O22 / Number of atoms: 177 / Formula weight: 1157.38 / Formal charge: 0
Others

7md2

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZHD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MD2
History
Create componentApr 27, 2021
Initial releaseAug 11, 2021
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 12.01CC1(O)CC(OC(C)C1O)OC1C(O)CC(OC1C)OC1(C)C(CCCOC)OC(O)(C(C)C2CC(OC)C(O)C=C(C)C=C(C)C=C(C)C(OC3OC(C)C(O)C(O)C3O)C(C)C=C(C)C=C(OC)C=C(C)C(=O)O2)C(OC)C1O
CACTVS 3.385COCCC[CH]1O[C](O)([CH](C)[CH]2C[CH](OC)[CH](O)C=C(C)C=C(C)C=C(C)[CH](O[CH]3O[CH](C)[CH](O)[CH](O)[CH]3O)[CH](C)C=C(C)C=C(OC)C=C(C)C(=O)O2)[CH](OC)[CH](O)[C]1(C)O[CH]4C[CH](O)[CH](O[CH]5C[C](C)(O)[CH](O)[CH](C)O5)[CH](C)O4
OpenEye OEToolkits 2.0.7CC1C=C(C=C(C=C(C(=O)OC(CC(C(C=C(C=C(C=C(C1OC2C(C(C(C(O2)C)O)O)O)C)C)C)O)OC)C(C)C3(C(C(C(C(O3)CCCOC)(C)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)O)(C)O)O)O)OC)O)C)OC)C

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SMILES CANONICAL

CACTVS 3.385COCCC[C@H]1O[C@@](O)([C@H](C)[C@@H]2C[C@H](OC)[C@H](O)/C=C(C)/C=C(C)/C=C(\C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](C)\C=C(C)\C=C(OC)\C=C(/C)C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]4C[C@H](O)[C@H](O[C@H]5C[C@@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](C)O4
OpenEye OEToolkits 2.0.7C[C@@H]1/C=C(/C=C(/C=C(/C(=O)O[C@@H](C[C@@H]([C@@H](/C=C(/C=C(/C=C(/[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)\C)\C)\C)O)OC)[C@@H](C)[C@]3([C@@H]([C@H]([C@]([C@H](O3)CCCOC)(C)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@]([C@@H]([C@H](O5)C)O)(C)O)O)O)OC)O)\C)\OC)\C

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InChI

InChI 1.03InChI=1S/C59H96O22/c1-29-20-30(2)24-40(60)43(72-15)27-42(77-55(67)34(6)25-39(71-14)23-31(3)22-33(5)50(32(4)21-29)79-56-49(64)48(63)47(62)36(8)76-56)35(7)59(69)54(73-16)53(66)58(12,44(80-59)18-17-19-70-13)81-45-26-41(61)51(37(9)74-45)78-46-28-57(11,68)52(65)38(10)75-46/h20-25,33,35-38,40-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20+,30-24+,31-22+,32-21+,34-25+,39-23-/t33-,35-,36+,37-,38-,40-,41+,42+,43+,44-,45+,46+,47+,48-,49+,50-,51-,52-,53-,54-,56+,57-,58-,59+/m1/s1

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InChIKey

InChI 1.03QVIWDCUKIZPUBD-RSDTUZBPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E,5Z,7E,9R,10S,11E,13E,15E,17R,18S,20S)-20-{(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one (non-preferred name)
OpenEye OEToolkits 2.0.7(3~{E},5~{Z},7~{E},9~{R},10~{S},11~{E},13~{E},15~{E},17~{R},18~{S},20~{S})-20-[(1~{R})-1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-3-methoxy-6-(3-methoxypropyl)-5-methyl-2,4-bis(oxidanyl)oxan-2-yl]ethyl]-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one

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PDB entries

Showing all 1 items

PDB-7md2:
The F1 region of ammocidin-bound Saccharomyces cerevisiae ATP synthase

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