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Substrate Report for: Bottromycin-A2-derivative-MRB

Sikandar A, Franz L, Adam S, Santos-Aberturas J, Horbal L, Luzhetskyy A, Truman AW, Kalinina OV, Koehnke J.


General
Type Antibiotic, Propionate, tert-Butyl
Chemical_Nomenclature methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-9-(2-methylsulfanylethyl)-2,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
Canonical SMILES CC1CCN2C1C(=O)NC(C(=O)NC(C(=NCC2=O)NC(C(=O)NC(C(C)C3=CC=CC=C3)C(=O)NC(CC(=O)OC)C4=NC=CS4)C(C)(C)C)C(C)(C)C)CCSC
InChI InChI=1S/C42H62N8O7S2/c1-24-16-19-50-29(51)23-44-35(33(41(3,4)5)49-36(53)27(17-20-58-10)45-38(55)32(24)50)48-34(42(6,7)8)39(56)47-31(25(2)26-14-12-11-13-15-26)37(54)46-28(22-30(52)57-9)40-43-18-21-59-40/h11-15,18,21,24-25,27-28,31-34H,16-17,19-20,22-23H2,1-10H3,(H,44,48)(H,45,55)(H,46,54)(H,47,56)(H,49,53)/t24-,25+,27+,28-,31+,32+,33-,34-/m1/s1
InChIKey UKQGBVVGYFFJII-KFUANGRESA-N
Other name(s) MRB ; Bottromycin A2 derivative
________________________________________________________________________________________________
MW|855.1
Formula|C42H62N8O7S2
CAS_number|
PubChem|146034908
UniChem|UKQGBVVGYFFJII-KFUANGRESA-N
IUPHAR|
Wikipedia|

Target
Families | Bottromycin-A2-derivative-MRB ligand of proteins in family: BotH
Stucture | 1 structure: 6T6Z: Structure of the Bottromycin epimerase BotH in complex with Bottromycin-A2 derivative
Protein | 9actn-k4mhv9

References:
Search PubMed for references concerning: Bottromycin-A2-derivative-MRB
    Title: The bottromycin epimerase BotH defines a group of atypical alpha/beta-hydrolase-fold enzymes
    Sikandar A, Franz L, Adam S, Santos-Aberturas J, Horbal L, Luzhetskyy A, Truman AW, Kalinina OV, Koehnke J
    Ref: Nat Chemical Biology, 16:1013, 2020 : PubMed