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- ChemComp-KJL: Archazolid A -

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Basic information

EntryDatabase: PDB chemical components / ID: KJL
NameName: Archazolid A
Synonyms: (1S)-1-{4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3- ...Synonyms: (1S)-1-{4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl methylcarbamate

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Chemical information

Composition
Formula: C42H62N2O7S / Number of atoms: 114 / Formula weight: 739.016 / Formal charge: 0
Others

7tap

Type: non-polymer / PDB classification: HETAIN / Three letter code: KJL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TAP
History
Create componentFeb 3, 2022
Initial releaseFeb 23, 2022
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(OC(CC(C)C)c1nc(cs1)C1OC(=O)C(C)=CCC(C)=CC(O)C(C)C=C(C)C=C(C)C=CC(O)C(C)C(OC)C(C)=CC=CC1C)NC
CACTVS 3.385CNC(=O)O[CH](CC(C)C)c1scc(n1)[CH]2OC(=O)C(=CCC(=C[CH](O)[CH](C)C=C(C)C=C(C)C=C[CH](O)[CH](C)[CH](OC)C(=CC=C[CH]2C)C)C)C
OpenEye OEToolkits 2.0.7CC1C=CC=C(C(C(C(C=CC(=CC(=CC(C(C=C(CC=C(C(=O)OC1c2csc(n2)C(CC(C)C)OC(=O)NC)C)C)O)C)C)C)O)C)OC)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)O[C@@H](CC(C)C)c1scc(n1)[C@H]2OC(=O)/C(=C/C/C(=C/[C@@H](O)[C@@H](C)\C=C(C)/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)\C(=C\C=C\[C@@H]2C)C)C)C
OpenEye OEToolkits 2.0.7C[C@H]1/C=C/C=C(/[C@H]([C@H]([C@@H](/C=C/C(=C\C(=C/[C@@H]([C@@H](/C=C(/C/C=C(/C(=O)O[C@@H]1c2csc(n2)[C@H](CC(C)C)OC(=O)NC)\C)\C)O)C)\C)/C)O)C)OC)\C

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InChI

InChI 1.03InChI=1S/C42H62N2O7S/c1-25(2)20-37(50-42(48)43-11)40-44-34(24-52-40)39-30(7)15-13-14-29(6)38(49-12)33(10)35(45)19-17-26(3)21-28(5)22-32(9)36(46)23-27(4)16-18-31(8)41(47)51-39/h13-15,17-19,21-25,30,32-33,35-39,45-46H,16,20H2,1-12H3,(H,43,48)/b15-13+,19-17+,26-21-,27-23+,28-22-,29-14+,31-18+/t30-,32-,33-,35+,36+,37-,38+,39-/m0/s1

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InChIKey

InChI 1.03CUYVVUGLFUIZAZ-YYRKZZGWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-{4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl methylcarbamate
OpenEye OEToolkits 2.0.7[(1~{S})-1-[4-[(2~{S},3~{S},4~{E},6~{E},8~{S},9~{S},10~{R},11~{E},13~{Z},15~{Z},17~{S},18~{S},19~{E},22~{E})-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-10,18-bis(oxidanyl)-24-oxidanylidene-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methyl-butyl] ~{N}-methylcarbamate

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PDB entries

Showing all 1 items

PDB-7tap:
Cryo-EM structure of archazolid A bound to yeast VO V-ATPase

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