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- ChemComp-AQJ: (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-penta... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQJ
NameName: (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
Synonyms: Pikromycin

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Chemical information

Composition
Formula: C28H47NO8 / Number of atoms: 84 / Formula weight: 525.675 / Formal charge: 0
Others

5wit

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WIT
History
Create componentJul 24, 2017
Initial releaseFeb 14, 2018
Modify synonymsMar 1, 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 12.01C1(OC(C(C)C(C(C)C(C(C)CC(C(C=CC1(C)O)=O)C)OC2C(C(CC(C)O2)N(C)C)O)=O)=O)CC
CACTVS 3.385CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[C]1(C)O
OpenEye OEToolkits 2.0.6CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(C)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O
OpenEye OEToolkits 2.0.6CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O

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InChI

InChI 1.03InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1

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InChIKey

InChI 1.03UZQBOFAUUTZOQE-VSLWXVDYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
OpenEye OEToolkits 2.0.6(3~{R},5~{R},6~{S},7~{S},9~{R},11~{E},13~{S},14~{R})-6-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-13-oxidanyl-1-oxacyclotetradec-11-ene-2,4,10-trione

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PDB entries

Showing all 1 items

PDB-5wit:
Crystal structure of the Thermus thermophilus 70S ribosome in complex with pikromycin and bound to mRNA and A-, P- and E-site tRNAs at 2.6A resolution

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