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- BIRD-PRD_000117: ARYLOMYCIN A2 -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000117
StatusStatus: REF ONLY
NameARYLOMYCIN A2

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BIRD information

TypeLipopeptide / Antibiotic
Details
  • ARYLOMYCIN A2 IS A CYCLIC LIPOHEXAPEPTIDE, A MEMBER OF THE ARYLOMYCIN FAMILY. ALL MEMBERS HAVE A FATTY ACID AT THE N-TERM AND A CORE STRUCTURE OF TRIPEPTIDE MACROCYCLE FORMED BY A C-C BIARYL LINKAGE BETWEEN RESIDUES 4 AND 6. HERE, ARYLOMYCIN A2 IS REPRESENTED BY GROUPING TOGETHER THE SEQUENCE (SEQRES) AND ONE LIGAND (HET) M12.
  • ARYLOMYCIN A2 IS A BIARYL-BRIDGED LIPOPEPTIDE. THE SCAFFOLD IS MADE OF TWO PARTS: (1) N-TERM EXOCYCLIC TRIPEPTIDE (2) A TRICYCLIC PEPTIDE, WITH [3,3] BIARYL BOND BETWEEN RESIDUE 4 AND 6 AN ISO-C12 FATTY ACID IS LINKED TO RESIDUE 1.
DownloadsMolecular definition / Chemical definition
Source

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Chemical information

Composition
Formula: C42H60N6O11 / Formula weight: 824.959
OthersType: peptide-like
History
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(N(C)C(C(=O)NC(C(=O)NCC(=O)N(C)C2c3ccc(O)c(c1c(O)ccc(c1)CC(C(=O)O)NC(=O)C(NC2=O)C)c3)C)CO)CCCCCCCCC(C)C
CACTVS 3.370CC(C)CCCCCCCCC(=O)N(C)[CH](CO)C(=O)N[CH](C)C(=O)NCC(=O)N(C)[CH]1C(=O)N[CH](C)C(=O)N[CH](Cc2ccc(O)c(c2)c3cc1ccc3O)C(O)=O
OpenEye OEToolkits 1.7.6CC1C(=O)NC(Cc2ccc(c(c2)-c3cc(ccc3O)C(C(=O)N1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)c(c2)c3cc1ccc3O)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H]1C(=O)N[C@@H](Cc2ccc(c(c2)-c3cc(ccc3O)[C@@H](C(=O)N1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31+,32+,37+/m1/s1

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InChIKey

InChI 1.03YFSXYWAZCKMYJN-BQYHBYHYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-N-(10-methylundecanoyl)-D-seryl-D-alanyl-N-[(7S,10R,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaen-7-yl]-N-methylglycinamide #

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PDB entries

Showing all 6 items

PDB-1t7d:
Crystal structure of Escherichia coli type I signal peptidase in complex with a lipopeptide inhibitor

PDB-1t7d:
Crystal structure of Escherichia coli type I signal peptidase in complex with a lipopeptide inhibitor

PDB-3iiq:
Crystallographic analysis of bacterial signal peptidase in ternary complex with Arylomycin A2 and a beta-sultam inhibitor

PDB-3iiq:
Crystallographic analysis of bacterial signal peptidase in ternary complex with Arylomycin A2 and a beta-sultam inhibitor

PDB-9nlo:
Escherichia coli Signal Peptidase I Delta 2-76 P84A in complex with lipopeptide inhibitor

PDB-9nlo:
Escherichia coli Signal Peptidase I Delta 2-76 P84A in complex with lipopeptide inhibitor

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