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- BIRD-PRD_001255: Promothiocin A -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001255
StatusStatus: REF ONLY
NamePromothiocin A

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BIRD information

TypeThiopeptide / Antibiotic
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C36H47N11O8S2 / Formula weight: 825.957
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(NC(=O)C6=[NH+]C5C=1NC(OC=1C)C(NC(=O)C=2NC(SC=2)C(NC(=O)C3=C(OC(N3)CNC(=O)C(NC(=O)C=4NC(SC=4)C5CC6)C(C)C)C)C)C)C
CACTVS 3.385CC(C)[CH]1NC(=O)C2=CS[C](N2)[CH]3CCC(=[NH+][C]3C4=C(C)O[C](N4)[CH](C)NC(=O)C5=CS[C](N5)[CH](C)NC(=O)C6=C(C)O[C](CNC1=O)N6)C(=O)N[CH](C)C(N)=O
OpenEye OEToolkits 1.7.6CC1[C]2NC(=C(O2)C)[C]3C(CCC(=[NH+]3)C(=O)NC(C)C(=O)N)[C]4NC(=CS4)C(=O)NC(C(=O)NC[C]5NC(=C(O5)C)C(=O)NC([C]6NC(=CS6)C(=O)N1)C)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1NC(=O)C2=CS[C](N2)[C@H]3CCC(=[NH+][C]3C4=C(C)O[C](N4)[C@H](C)NC(=O)C5=CS[C](N5)[C@H](C)NC(=O)C6=C(C)O[C](CNC1=O)N6)C(=O)N[C@@H](C)C(N)=O
OpenEye OEToolkits 1.7.6C[C@H]1[C]2NC(=C(O2)C)[C]3[C@H](CCC(=[NH+]3)C(=O)N[C@@H](C)C(=O)N)[C]4NC(=CS4)C(=O)N[C@H](C(=O)NC[C]5NC(=C(O5)C)C(=O)N[C@H]([C]6NC(=CS6)C(=O)N1)C)C(C)C

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InChI

InChI 1.03InChI=1S/C36H51N11O8S2/c1-13(2)24-32(52)38-10-23-45-26(18(7)54-23)33(53)41-16(5)35-43-21(11-56-35)30(50)40-15(4)34-47-25(17(6)55-34)27-19(36-44-22(12-57-36)31(51)46-24)8-9-20(42-27)29(49)39-14(3)28(37)48/h11-16,19,23-24,27,34-36,43-45,47H,8-10H2,1-7H3,(H2,37,48)(H,38,52)(H,39,49)(H,40,50)(H,41,53)(H,46,51)/p+1/t14-,15-,16-,19?,23?,24-,27-,34?,35?,36?/m0/s1

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InChIKey

InChI 1.03XSQIKKJHCGUCQT-JFMSQWOUSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S,7S,11R,12S,18R,19S,25R,29S)-5-{[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl}-9,12,19,23-tetramethyl-14,21,28,31-tetraoxo-29-(propan-2-yl)-10,24-dioxa-17,34-dithia-13,20,27,30,35,36,37,38-octaaza-6-azoniahexacyclo[30.2.1.1~8,11~.1~15,18~.1~22,25~.0~2,7~]octatriaconta-5,8,15,22,32-pentaene (non-preferred name) #

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PDB entries

Showing all 1 items

PDB-2mbz:
Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans:Promothiocin A in Complex with TipAS

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