Showing NP-Card for Asukamycin E-II (NP0003716)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:53:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003716 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Asukamycin E-II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Asukamycin E-II is found in Streptomyces and Streptomyces nodosus subsp. asukaensis. It was first documented in 2001 (PMID: 11426658). Based on a literature review very few articles have been published on (2E,4E,6E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)-C-hydroxycarbonimidoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-10-methylundeca-2,4,6-trienimidic acid (PMID: 26389497) (PMID: 26389486) (PMID: 26389480) (PMID: 26389479). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003716 (Asukamycin E-II)Mrv1652306242117493D 75 76 0 0 0 0 999 V2000 10.4449 -1.7538 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8600 -2.8588 1.2609 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0946 -4.2201 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5544 -2.8950 -0.0989 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3625 -1.5822 -0.7923 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9542 -1.2332 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 -0.1432 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 0.1415 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 1.2045 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 1.5485 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 2.6186 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 2.9824 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 4.0464 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 2.2180 -1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 2.6502 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 1.9010 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 2.4469 -1.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8072 2.4319 -2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 1.6336 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 1.7074 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 0.8852 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 0.9884 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 0.1748 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5186 0.2651 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6590 -0.4812 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7701 -0.2456 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5008 -1.3956 1.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5193 -2.1734 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3711 -3.0626 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 -3.3447 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6548 -3.6943 2.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4603 -3.5198 1.6617 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9280 -2.1575 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6135 -1.2771 0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.8742 -0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8602 4.4026 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 4.6838 -1.6055 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4835 3.9555 -1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 4.4502 -2.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0181 -0.8004 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5552 -1.7656 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -1.9345 3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -2.6704 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 -4.2476 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5554 -4.9749 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 -4.4641 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6404 -3.0131 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2635 -3.7703 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 -1.6797 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9302 -0.8178 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 -1.8673 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9294 0.5281 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 -0.5364 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 1.8716 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 0.8817 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 3.2657 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 1.3424 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 0.9456 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 3.0729 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 0.9629 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 2.3883 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 0.2154 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 1.6727 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0393 -0.5009 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6653 0.9899 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 -1.5447 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3272 -2.7706 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5493 -4.7656 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1694 -3.1156 3.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1778 -4.2879 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5355 -3.4576 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 3.8782 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 5.3654 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 4.7487 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 5.6830 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 17 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 15 1 0 0 0 0 33 28 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 14 57 1 0 0 0 0 16 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 27 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 35 72 1 1 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END 3D MOL for NP0003716 (Asukamycin E-II)RDKit 3D 75 76 0 0 0 0 0 0 0 0999 V2000 10.4449 -1.7538 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8600 -2.8588 1.2609 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0946 -4.2201 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5544 -2.8950 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3625 -1.5822 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -1.2332 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 -0.1432 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 0.1415 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 1.2045 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 1.5485 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 2.6186 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 2.9824 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 4.0464 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 2.2180 -1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 2.6502 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 1.9010 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 2.4469 -1.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8072 2.4319 -2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 1.6336 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 1.7074 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 0.8852 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 0.9884 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 0.1748 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5186 0.2651 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6590 -0.4812 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7701 -0.2456 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5008 -1.3956 1.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5193 -2.1734 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3711 -3.0626 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 -3.3447 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6548 -3.6943 2.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4603 -3.5198 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9280 -2.1575 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6135 -1.2771 0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.8742 -0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8602 4.4026 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 4.6838 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 3.9555 -1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 4.4502 -2.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0181 -0.8004 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5552 -1.7656 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -1.9345 3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -2.6704 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 -4.2476 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5554 -4.9749 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 -4.4641 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6404 -3.0131 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2635 -3.7703 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 -1.6797 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9302 -0.8178 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 -1.8673 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9294 0.5281 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 -0.5364 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 1.8716 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 0.8817 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 3.2657 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 1.3424 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 0.9456 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 3.0729 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 0.9629 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 2.3883 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 0.2154 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 1.6727 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0393 -0.5009 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6653 0.9899 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 -1.5447 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3272 -2.7706 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5493 -4.7656 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1694 -3.1156 3.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1778 -4.2879 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5355 -3.4576 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 3.8782 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 5.3654 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 4.7487 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 5.6830 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 17 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 2 0 38 15 1 0 33 28 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 6 3 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 7 52 1 0 8 53 1 0 9 54 1 0 10 55 1 0 11 56 1 0 14 57 1 0 16 58 1 0 18 59 1 0 19 60 1 0 20 61 1 0 21 62 1 0 22 63 1 0 23 64 1 0 24 65 1 0 27 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 32 70 1 0 32 71 1 0 35 72 1 1 36 73 1 0 37 74 1 0 37 75 1 0 M END 3D SDF for NP0003716 (Asukamycin E-II)Mrv1652306242117493D 75 76 0 0 0 0 999 V2000 10.4449 -1.7538 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8600 -2.8588 1.2609 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0946 -4.2201 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5544 -2.8950 -0.0989 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3625 -1.5822 -0.7923 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9542 -1.2332 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 -0.1432 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 0.1415 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 1.2045 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 1.5485 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 2.6186 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 2.9824 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 4.0464 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 2.2180 -1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 2.6502 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 1.9010 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 2.4469 -1.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8072 2.4319 -2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 1.6336 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 1.7074 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 0.8852 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 0.9884 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 0.1748 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5186 0.2651 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6590 -0.4812 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7701 -0.2456 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5008 -1.3956 1.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5193 -2.1734 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3711 -3.0626 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 -3.3447 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6548 -3.6943 2.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4603 -3.5198 1.6617 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9280 -2.1575 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6135 -1.2771 0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.8742 -0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8602 4.4026 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 4.6838 -1.6055 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4835 3.9555 -1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 4.4502 -2.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0181 -0.8004 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5552 -1.7656 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -1.9345 3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -2.6704 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 -4.2476 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5554 -4.9749 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 -4.4641 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6404 -3.0131 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2635 -3.7703 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 -1.6797 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9302 -0.8178 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 -1.8673 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9294 0.5281 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 -0.5364 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 1.8716 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 0.8817 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 3.2657 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 1.3424 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 0.9456 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 3.0729 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 0.9629 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 2.3883 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 0.2154 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 1.6727 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0393 -0.5009 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6653 0.9899 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 -1.5447 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3272 -2.7706 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5493 -4.7656 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1694 -3.1156 3.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1778 -4.2879 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5355 -3.4576 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 3.8782 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 5.3654 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 4.7487 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 5.6830 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 17 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 15 1 0 0 0 0 33 28 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 14 57 1 0 0 0 0 16 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 27 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 35 72 1 1 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END > <DATABASE_ID> NP0003716 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]2(O[H])C([H])=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@@]2([H])O[H])C(=O)C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H36N2O7/c1-21(2)13-9-5-3-4-6-10-14-27(37)31-22-20-30(39,26(36)19-25(22)35)18-12-8-7-11-15-28(38)32-29-23(33)16-17-24(29)34/h3-8,10-12,14-15,18,20-21,26,33,36,39H,9,13,16-17,19H2,1-2H3,(H,31,37)(H,32,38)/b5-3+,6-4+,8-7+,14-10+,15-11+,18-12+/t26-,30+/m1/s1 > <INCHI_KEY> AGGFQFOCZNGYPZ-ZDJUWLPYSA-N > <FORMULA> C30H36N2O7 > <MOLECULAR_WEIGHT> 536.625 > <EXACT_MASS> 536.252251507 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 60.93884731739173 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,4E,6E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-10-methylundeca-2,4,6-trienamide > <ALOGPS_LOGP> 4.35 > <JCHEM_LOGP> 2.053939705666666 > <ALOGPS_LOGS> -5.38 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.64111372621213 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.044315603462216 > <JCHEM_PKA_STRONGEST_BASIC> -3.2873105294805014 > <JCHEM_POLAR_SURFACE_AREA> 153.03 > <JCHEM_REFRACTIVITY> 158.65850000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.23e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,4E,6E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-10-methylundeca-2,4,6-trienamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003716 (Asukamycin E-II)RDKit 3D 75 76 0 0 0 0 0 0 0 0999 V2000 10.4449 -1.7538 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8600 -2.8588 1.2609 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0946 -4.2201 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5544 -2.8950 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3625 -1.5822 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -1.2332 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 -0.1432 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 0.1415 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 1.2045 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 1.5485 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 2.6186 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 2.9824 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 4.0464 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 2.2180 -1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 2.6502 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 1.9010 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 2.4469 -1.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8072 2.4319 -2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 1.6336 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 1.7074 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 0.8852 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 0.9884 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 0.1748 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5186 0.2651 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6590 -0.4812 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7701 -0.2456 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5008 -1.3956 1.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5193 -2.1734 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3711 -3.0626 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 -3.3447 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6548 -3.6943 2.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4603 -3.5198 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9280 -2.1575 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6135 -1.2771 0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.8742 -0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8602 4.4026 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 4.6838 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 3.9555 -1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 4.4502 -2.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0181 -0.8004 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5552 -1.7656 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -1.9345 3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -2.6704 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 -4.2476 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5554 -4.9749 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 -4.4641 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6404 -3.0131 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2635 -3.7703 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 -1.6797 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9302 -0.8178 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 -1.8673 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9294 0.5281 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 -0.5364 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 1.8716 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 0.8817 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 3.2657 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 1.3424 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 0.9456 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 3.0729 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 0.9629 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 2.3883 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 0.2154 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 1.6727 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0393 -0.5009 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6653 0.9899 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 -1.5447 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3272 -2.7706 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5493 -4.7656 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1694 -3.1156 3.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1778 -4.2879 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5355 -3.4576 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 3.8782 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 5.3654 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 4.7487 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 5.6830 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 17 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 2 0 38 15 1 0 33 28 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 6 3 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 7 52 1 0 8 53 1 0 9 54 1 0 10 55 1 0 11 56 1 0 14 57 1 0 16 58 1 0 18 59 1 0 19 60 1 0 20 61 1 0 21 62 1 0 22 63 1 0 23 64 1 0 24 65 1 0 27 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 32 70 1 0 32 71 1 0 35 72 1 1 36 73 1 0 37 74 1 0 37 75 1 0 M END PDB for NP0003716 (Asukamycin E-II)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 10.445 -1.754 2.119 0.00 0.00 C+0 HETATM 2 C UNK 0 9.860 -2.859 1.261 0.00 0.00 C+0 HETATM 3 C UNK 0 10.095 -4.220 1.889 0.00 0.00 C+0 HETATM 4 C UNK 0 10.554 -2.895 -0.099 0.00 0.00 C+0 HETATM 5 C UNK 0 10.363 -1.582 -0.792 0.00 0.00 C+0 HETATM 6 C UNK 0 8.954 -1.233 -1.037 0.00 0.00 C+0 HETATM 7 C UNK 0 8.370 -0.143 -0.547 0.00 0.00 C+0 HETATM 8 C UNK 0 6.967 0.142 -0.830 0.00 0.00 C+0 HETATM 9 C UNK 0 6.386 1.204 -0.355 0.00 0.00 C+0 HETATM 10 C UNK 0 4.983 1.549 -0.602 0.00 0.00 C+0 HETATM 11 C UNK 0 4.410 2.619 -0.119 0.00 0.00 C+0 HETATM 12 C UNK 0 3.022 2.982 -0.348 0.00 0.00 C+0 HETATM 13 O UNK 0 2.597 4.046 0.182 0.00 0.00 O+0 HETATM 14 N UNK 0 2.134 2.218 -1.123 0.00 0.00 N+0 HETATM 15 C UNK 0 0.794 2.650 -1.293 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.220 1.901 -0.901 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.579 2.447 -1.125 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.807 2.432 -2.512 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.642 1.634 -0.514 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.897 1.707 -0.921 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.958 0.885 -0.299 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.200 0.988 -0.734 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.281 0.175 -0.128 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.519 0.265 -0.547 0.00 0.00 C+0 HETATM 25 C UNK 0 -9.659 -0.481 -0.030 0.00 0.00 C+0 HETATM 26 O UNK 0 -10.770 -0.246 -0.573 0.00 0.00 O+0 HETATM 27 N UNK 0 -9.501 -1.396 1.005 0.00 0.00 N+0 HETATM 28 C UNK 0 -10.519 -2.173 1.594 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.371 -3.063 2.593 0.00 0.00 C+0 HETATM 30 O UNK 0 -9.144 -3.345 3.206 0.00 0.00 O+0 HETATM 31 C UNK 0 -11.655 -3.694 2.953 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.460 -3.520 1.662 0.00 0.00 C+0 HETATM 33 C UNK 0 -11.928 -2.158 1.246 0.00 0.00 C+0 HETATM 34 O UNK 0 -12.614 -1.277 0.730 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.588 3.874 -0.601 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.860 4.403 -0.506 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.763 4.684 -1.605 0.00 0.00 C+0 HETATM 38 C UNK 0 0.484 3.955 -1.916 0.00 0.00 C+0 HETATM 39 O UNK 0 1.299 4.450 -2.724 0.00 0.00 O+0 HETATM 40 H UNK 0 10.018 -0.800 1.745 0.00 0.00 H+0 HETATM 41 H UNK 0 11.555 -1.766 2.048 0.00 0.00 H+0 HETATM 42 H UNK 0 10.092 -1.935 3.151 0.00 0.00 H+0 HETATM 43 H UNK 0 8.779 -2.670 1.179 0.00 0.00 H+0 HETATM 44 H UNK 0 9.882 -4.248 2.959 0.00 0.00 H+0 HETATM 45 H UNK 0 9.555 -4.975 1.287 0.00 0.00 H+0 HETATM 46 H UNK 0 11.190 -4.464 1.763 0.00 0.00 H+0 HETATM 47 H UNK 0 11.640 -3.013 0.135 0.00 0.00 H+0 HETATM 48 H UNK 0 10.264 -3.770 -0.682 0.00 0.00 H+0 HETATM 49 H UNK 0 10.840 -1.680 -1.811 0.00 0.00 H+0 HETATM 50 H UNK 0 10.930 -0.818 -0.264 0.00 0.00 H+0 HETATM 51 H UNK 0 8.320 -1.867 -1.642 0.00 0.00 H+0 HETATM 52 H UNK 0 8.929 0.528 0.058 0.00 0.00 H+0 HETATM 53 H UNK 0 6.403 -0.536 -1.441 0.00 0.00 H+0 HETATM 54 H UNK 0 6.999 1.872 0.265 0.00 0.00 H+0 HETATM 55 H UNK 0 4.394 0.882 -1.214 0.00 0.00 H+0 HETATM 56 H UNK 0 5.021 3.266 0.490 0.00 0.00 H+0 HETATM 57 H UNK 0 2.442 1.342 -1.572 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.019 0.946 -0.444 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.508 3.073 -2.778 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.397 0.963 0.283 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.113 2.388 -1.721 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.686 0.215 0.503 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.389 1.673 -1.529 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.039 -0.501 0.671 0.00 0.00 H+0 HETATM 65 H UNK 0 -8.665 0.990 -1.374 0.00 0.00 H+0 HETATM 66 H UNK 0 -8.528 -1.545 1.414 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.327 -2.771 3.043 0.00 0.00 H+0 HETATM 68 H UNK 0 -11.549 -4.766 3.224 0.00 0.00 H+0 HETATM 69 H UNK 0 -12.169 -3.116 3.737 0.00 0.00 H+0 HETATM 70 H UNK 0 -12.178 -4.288 0.942 0.00 0.00 H+0 HETATM 71 H UNK 0 -13.536 -3.458 1.833 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.105 3.878 0.398 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.893 5.365 -0.740 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.371 4.749 -2.536 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.561 5.683 -1.211 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 4 43 CONECT 3 2 44 45 46 CONECT 4 2 5 47 48 CONECT 5 4 6 49 50 CONECT 6 5 7 51 CONECT 7 6 8 52 CONECT 8 7 9 53 CONECT 9 8 10 54 CONECT 10 9 11 55 CONECT 11 10 12 56 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 57 CONECT 15 14 16 38 CONECT 16 15 17 58 CONECT 17 16 18 19 35 CONECT 18 17 59 CONECT 19 17 20 60 CONECT 20 19 21 61 CONECT 21 20 22 62 CONECT 22 21 23 63 CONECT 23 22 24 64 CONECT 24 23 25 65 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 66 CONECT 28 27 29 33 CONECT 29 28 30 31 CONECT 30 29 67 CONECT 31 29 32 68 69 CONECT 32 31 33 70 71 CONECT 33 32 34 28 CONECT 34 33 CONECT 35 17 36 37 72 CONECT 36 35 73 CONECT 37 35 38 74 75 CONECT 38 37 39 15 CONECT 39 38 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 3 CONECT 47 4 CONECT 48 4 CONECT 49 5 CONECT 50 5 CONECT 51 6 CONECT 52 7 CONECT 53 8 CONECT 54 9 CONECT 55 10 CONECT 56 11 CONECT 57 14 CONECT 58 16 CONECT 59 18 CONECT 60 19 CONECT 61 20 CONECT 62 21 CONECT 63 22 CONECT 64 23 CONECT 65 24 CONECT 66 27 CONECT 67 30 CONECT 68 31 CONECT 69 31 CONECT 70 32 CONECT 71 32 CONECT 72 35 CONECT 73 36 CONECT 74 37 CONECT 75 37 MASTER 0 0 0 0 0 0 0 0 75 0 152 0 END SMILES for NP0003716 (Asukamycin E-II)[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]2(O[H])C([H])=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@@]2([H])O[H])C(=O)C([H])([H])C1([H])[H] INCHI for NP0003716 (Asukamycin E-II)InChI=1S/C30H36N2O7/c1-21(2)13-9-5-3-4-6-10-14-27(37)31-22-20-30(39,26(36)19-25(22)35)18-12-8-7-11-15-28(38)32-29-23(33)16-17-24(29)34/h3-8,10-12,14-15,18,20-21,26,33,36,39H,9,13,16-17,19H2,1-2H3,(H,31,37)(H,32,38)/b5-3+,6-4+,8-7+,14-10+,15-11+,18-12+/t26-,30+/m1/s1 3D Structure for NP0003716 (Asukamycin E-II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H36N2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 536.6250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 536.25225 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,4E,6E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-10-methylundeca-2,4,6-trienamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,4E,6E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-10-methylundeca-2,4,6-trienamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC\C=C\C=C\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H36N2O7/c1-21(2)13-9-5-3-4-6-10-14-27(37)31-22-20-30(39,26(36)19-25(22)35)18-12-8-7-11-15-28(38)32-29-23(33)16-17-24(29)34/h3-8,10-12,14-15,18,20-21,26,33,36,39H,9,13,16-17,19H2,1-2H3,(H,31,37)(H,32,38)/b5-3+,6-4+,8-7+,14-10+,15-11+,18-12+/t26-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AGGFQFOCZNGYPZ-ZDJUWLPYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA006642 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440168 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584980 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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