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- ChemComp-V6D: (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: V6D
NameName: (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
Synonyms: des-methyl Pateamine A

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Chemical information

Composition
Formula: C30H43N3O4S / Number of atoms: 81 / Formula weight: 541.745 / Formal charge: 0
Others

6xki

Type: non-polymer / PDB classification: HETAIN / Three letter code: V6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XKI
History
Create componentJul 7, 2020
Modify synonymsJul 7, 2020
Initial releaseJan 6, 2021
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1)C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C)C
CACTVS 3.385C[CH]1CC(=CC=CC(=O)O[CH](Cc2scc(CC[CH](N)CC(=O)O1)n2)C=C(C)C=CC(C)=CCN(C)C)C
OpenEye OEToolkits 2.0.7CC1CC(=CC=CC(=O)OC(Cc2nc(cs2)CCC(CC(=O)O1)N)C=C(C)C=CC(=CCN(C)C)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C\C(=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)CC(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C
OpenEye OEToolkits 2.0.7C[C@H]1C/C(=C/C=C\C(=O)O[C@@H](Cc2nc(cs2)CC[C@H](CC(=O)O1)N)/C=C(\C)/C=C/C(=C/CN(C)C)/C)/C

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InChI

InChI 1.03InChI=1S/C30H43N3O4S/c1-21(14-15-33(5)6)10-11-23(3)17-27-19-28-32-26(20-38-28)13-12-25(31)18-30(35)36-24(4)16-22(2)8-7-9-29(34)37-27/h7-11,14,17,20,24-25,27H,12-13,15-16,18-19,31H2,1-6H3/b9-7-,11-10+,21-14+,22-8+,23-17+/t24-,25+,27+/m0/s1

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InChIKey

InChI 1.03OKCOLQKYUABEJR-GFYARHHKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
OpenEye OEToolkits 2.0.7(3~{S},6~{Z},8~{E},11~{S},15~{R})-15-azanyl-3-[(1~{E},3~{E},5~{E})-7-(dimethylamino)-2,5-dimethyl-hepta-1,3,5-trienyl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

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PDB entries

Showing all 1 items

PDB-6xki:
Crystal structure of eIF4A-I in complex with RNA bound to des-MePateA, a pateamine A analog

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