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- ChemComp-1I7: Argyrin B -

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Basic information

EntryDatabase: PDB chemical components / ID: 1I7
NameName: Argyrin B
Synonyms: (4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)- ...Synonyms: (4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

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Chemical information

Composition
Formula: C41H46N10O8S / Number of atoms: 106 / Formula weight: 838.931 / Formal charge: 0
Others

7otc

Type: peptide-like / PDB classification: HETAIN / Three letter code: 1I7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OTC
History
Create componentJun 10, 2021
Modify synonymsOct 12, 2021
Initial releaseMay 11, 2022
External linksUniChem / ChemSpider / ChEMBL / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[CH]1NC(=O)CNC(=O)[CH](Cc2c[nH]c3cccc(OC)c23)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(=O)c6csc(n6)[CH](C)NC(=O)CN(C)C(=O)C(=C)NC1=O
OpenEye OEToolkits 2.0.7CCC1C(=O)NC(=C)C(=O)N(CC(=O)NC(c2nc(cs2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)Cc3c[nH]c4c3c(ccc4)OC)Cc5c[nH]c6c5cccc6)C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)c6csc(n6)[C@@H](C)NC(=O)CN(C)C(=O)C(=C)NC1=O
OpenEye OEToolkits 2.0.7CC[C@@H]1C(=O)NC(=C)C(=O)N(CC(=O)N[C@@H](c2nc(cs2)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)Cc3c[nH]c4c3c(ccc4)OC)Cc5c[nH]c6c5cccc6)C)C

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InChI

InChI 1.03InChI=1S/C41H46N10O8S/c1-6-26-37(55)46-22(3)41(58)51(4)19-34(53)45-21(2)40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(36(54)44-18-33(52)47-26)15-24-17-43-28-12-9-13-32(59-5)35(24)28/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1

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InChIKey

InChI 1.03OVJDNZFLEREPKG-VPMCBBNJSA-N

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PDB entries

Showing all 1 items

PDB-7otc:
Cryo-EM structure of an Escherichia coli 70S ribosome in complex with elongation factor G and the antibiotic Argyrin B

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