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- BIRD-PRD_001063: Beta-Hairpin Peptidomimetic antibiotic TWL(DAB)(ORN)(DLY)RW(ORN)(... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001063
StatusStatus: REF ONLY
NameBeta-Hairpin Peptidomimetic antibiotic TWL(DAB)(ORN)(DLY)RW(ORN)(DAB)AK(DPR)P

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BIRD information

TypeCyclic peptide / Antibiotic
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C81H131N25O15 / Formula weight: 1695.065
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 12.01Too many bonds
CACTVS 3.370CC(C)C[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](NC(=O)[CH]4CCCN4C(=O)[CH]5CCCN5C(=O)[CH](CCCC[NH3+])NC(=O)[CH](C)NC(=O)[CH](CCN)NC(=O)[CH](CCCN)NC(=O)[CH](Cc6c[nH]c7ccccc67)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCCN)NC(=O)[CH](CCCN)NC(=O)[CH](CCN)NC1=O)[CH](C)O
OpenEye OEToolkits 1.7.6CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCN)CCCN)Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)CCCCN)CCCN)CCN)CC(C)C)Cc6c[nH]c7c6cccc7)C(C)O)CCCC[NH3+]

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H]5CCCN5C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
OpenEye OEToolkits 1.7.6C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCCN)Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)CCCCN)CCCN)CCN)CC(C)C)Cc6c[nH]c7c6cccc7)[C@@H](C)O)CCCC[NH3+]

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InChI

InChI 1.03InChI=1S/C81H129N25O15/c1-45(2)40-61-74(115)99-59(30-36-87)73(114)95-55(24-13-33-84)70(111)94-54(22-9-11-31-82)69(110)96-57(26-15-37-90-81(88)89)72(113)102-62(41-48-43-91-52-20-7-5-18-50(48)52)75(116)97-56(25-14-34-85)71(112)98-58(29-35-86)68(109)93-46(3)67(108)100-60(23-10-12-32-83)79(120)106-39-17-28-65(106)80(121)105-38-16-27-64(105)77(118)104-66(47(4)107)78(119)103-63(76(117)101-61)42-49-44-92-53-21-8-6-19-51(49)53/h5-8,18-21,43-47,54-66,91-92,107H,9-17,22-42,82-87H2,1-4H3,(H,93,109)(H,94,111)(H,95,114)(H,96,110)(H,97,116)(H,98,112)(H,99,115)(H,100,108)(H,101,117)(H,102,113)(H,103,119)(H,104,118)(H4,88,89,90)/p+2/t46-,47+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-/m0/s1

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InChIKey

InChI 1.03XVVQNKJXRYRKQK-XQPMMZTCSA-P

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SYSTEMATIC NAME

ACDLabs 12.01[amino({3-[(5aR,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44S,46aS)-29-(4-aminobutyl)-17,35-bis(2-aminoethyl)-20,32-bis(3-aminopropyl)-11-(4-ammoniobutyl)-44-[(1R)-1-hydroxyethyl]-23,41-bis(1H-indol-3-ylmethyl)-14-methyl-38-(2-methylpropyl)-5,10,13,16,19,22,25,28,31,34,37,40,43,46-tetradecaoxotetratetracontahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontin-26-yl]propyl}amino)methylidene]ammonium #

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PDB entries

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PDB-2m7i:
Solution structure of a Beta-Hairpin Peptidomimetic antibiotic that targets LptD in Pseudomonas sp.

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