Ketcher 08231612042D 1 1.00000 0.00000 0 55 58 0 1 0 999 V2000 26.6204 -18.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9943 -15.9361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 -17.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6204 -16.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1327 -14.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8559 -13.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9943 -14.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8559 -14.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5867 -11.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7251 -12.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7251 -11.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1404 -13.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1404 -11.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0019 -12.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0019 -11.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8635 -11.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7171 -8.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0246 -7.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9977 -7.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6634 -7.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3828 -8.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3559 -8.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8534 -9.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1876 -10.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2788 -9.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2788 -12.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5557 -11.9436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2788 -11.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4173 -11.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4173 -10.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9710 -13.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8325 -11.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4173 -13.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6942 -14.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5557 -12.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6942 -13.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8325 -12.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4173 -14.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5557 -14.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1404 -19.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4173 -19.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2788 -18.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4334 -17.5628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.9360 -16.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5557 -15.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4173 -16.4204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4173 -17.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2788 -17.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1404 -17.4153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5863 -16.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8451 -17.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2934 -16.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7219 -14.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7219 -15.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5880 -14.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 4 2 1 0 0 0 3 1 2 0 0 0 8 7 1 0 0 0 8 6 1 0 0 0 7 5 2 0 0 0 11 9 1 0 0 0 11 10 1 0 0 0 16 11 1 0 0 0 15 16 1 6 0 0 15 14 1 0 0 0 15 13 1 0 0 0 14 12 2 0 0 0 21 17 1 0 0 0 18 17 2 0 0 0 19 18 1 0 0 0 20 19 2 0 0 0 22 20 1 0 0 0 25 21 1 0 0 0 22 21 2 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 25 24 2 0 0 0 30 25 1 0 0 0 28 26 2 0 0 0 29 27 1 0 0 0 29 28 1 0 0 0 29 30 1 1 0 0 37 31 1 0 0 0 37 32 1 0 0 0 36 37 1 6 0 0 36 35 1 0 0 0 36 34 1 0 0 0 35 33 2 0 0 0 39 34 1 0 0 0 39 38 2 0 0 0 45 39 1 0 0 0 42 40 1 0 0 0 42 41 1 0 0 0 48 42 1 1 0 0 43 47 1 0 0 0 44 43 1 0 0 0 45 44 1 1 0 0 46 45 1 0 0 0 47 46 1 0 0 0 48 47 1 0 0 0 49 48 1 0 0 0 3 49 1 0 0 0 7 2 1 0 0 0 14 6 1 0 0 0 28 13 1 0 0 0 35 27 1 0 0 0 4 50 1 6 0 0 50 51 1 0 0 0 50 52 1 0 0 0 8 53 1 1 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M END > CHEBI:133127 > lugdunin > A thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA). > 3 > (1R,4R,7S,10R,13S,16R,19S)-7-[(1H-indol-3-yl)methyl]-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptaazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone > C40H62N8O6S > 783.038 > 782.45130 > 0 > O=C1[C@H](NC([C@@H](NC([C@@H](CC(C)C)NC(=O)[C@@H](NC([C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)N1)=O)CC=3C=4C=CC=CC4NC3)=O)C(C)C)=O)C(C)C > InChI=1S/C40H62N8O6S/c1-19(2)15-27-35(50)45-31(21(5)6)38(53)47-32(22(7)8)39(54)48-33(23(9)10)40-44-29(18-55-40)36(51)46-30(20(3)4)37(52)43-28(34(49)42-27)16-24-17-41-26-14-12-11-13-25(24)26/h11-14,17,19-23,27-33,40-41,44H,15-16,18H2,1-10H3,(H,42,49)(H,43,52)(H,45,50)(H,46,51)(H,47,53)(H,48,54)/t27-,28+,29+,30-,31+,32-,33+,40?/m1/s1 > QZNGYMKAHFFKCJ-ZBQZSICZSA-N > Lugdunin > 27466123 $$$$