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- ChemComp-WEV: (5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S... -

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Basic information

EntryDatabase: PDB chemical components / ID: WEV
NameName: (5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4- ...Name: (5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose

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Chemical information

Composition
Formula: C35H58O9 / Number of atoms: 102 / Formula weight: 622.83 / Formal charge: 0
Others

7khr

Type: non-polymer / PDB classification: HETAIN / Three letter code: WEV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KHR
History
Create componentOct 22, 2020
Initial releaseMar 17, 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 12.01COC1C=CC=C(CC(C)C(C(C=C(C=C(C(OC1C(C)C(O)C(C)C2(CC(O)C(C(O2)C(C)C)C)O)=O)OC)C)C)O)C
CACTVS 3.385CO[CH]1C=CC=C(C)C[CH](C)[CH](O)[CH](C)C=C(C)C=C(OC)C(=O)O[CH]1[CH](C)[CH](O)[CH](C)[C]2(O)C[CH](O)[CH](C)[CH](O2)C(C)C
OpenEye OEToolkits 2.0.7CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1/C=C/C=C(C)/C[C@@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@H](O2)C(C)C
OpenEye OEToolkits 2.0.7C[C@@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C

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InChI

InChI 1.03InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23-,24+,25+,26+,27-,28+,30+,31-,32-,33-,35-/m1/s1

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InChIKey

InChI 1.03XDHNQDDQEHDUTM-XJKSCTEHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose
OpenEye OEToolkits 2.0.7(3~{Z},5~{E},7~{R},8~{S},9~{R},11~{E},13~{E},15~{S},16~{R})-3,15-dimethoxy-5,7,9,11-tetramethyl-16-[(2~{S},3~{R},4~{S})-4-[(2~{R},4~{R},5~{S},6~{R})-5-methyl-2,4-bis(oxidanyl)-6-propan-2-yl-oxan-2-yl]-3-oxidanyl-pentan-2-yl]-8-oxidanyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

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PDB entries

Showing all 2 items

PDB-7khr:
Cryo-EM structure of bafilomycin A1-bound intact V-ATPase from bovine brain

PDB-7tao:
Cryo-EM structure of bafilomycin A1 bound to yeast VO V-ATPase

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