Showing NP-Card for SMTP-6 (NP0023950)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:58:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:43:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023950 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | SMTP-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | SMTP-6 is found in Stachybotrys and Stachybotrys microspora. It was first documented in 1998 (PMID: 10048563). Based on a literature review very few articles have been published on 2-{2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl}-3-(1H-indol-3-yl)propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023950 (SMTP-6)Mrv1652307042108223D 82 86 0 0 0 0 999 V2000 10.1651 1.5672 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0918 0.5733 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2896 -0.8338 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 0.9508 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 -0.0309 -0.2916 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5525 -0.0966 1.1836 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4510 -1.0691 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -2.4847 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -0.6690 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -1.5976 2.2473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8567 -1.2128 1.7218 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7243 -1.0158 0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0774 -2.2336 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -0.8067 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.4625 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 1.5596 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 2.8179 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 3.9011 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 2.9234 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 1.8227 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.6030 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 -0.4856 -0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9389 0.1903 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.3939 -0.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0654 0.2264 -1.1232 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4313 -0.2071 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 -1.1997 -2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1989 -1.3421 -2.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6342 -0.4697 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9278 -0.2266 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1861 0.7285 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1333 1.4493 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8677 1.2023 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5567 0.2490 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 -0.1914 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 0.6573 2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -0.8950 1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 1.5711 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 2.4949 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 1.4567 0.3296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4617 0.1823 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1053 0.2790 -1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9059 2.2050 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 2.2140 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 1.0890 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -0.9876 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5567 -1.1663 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1382 -1.5328 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 1.9926 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.3763 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 -1.0356 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 0.8954 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4476 -0.4910 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -2.6520 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8873 -2.8067 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4366 -3.1813 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 0.3660 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -2.6532 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -1.6338 3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -2.0026 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -0.2799 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -3.1151 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -2.1175 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -2.4019 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 4.8371 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 3.8908 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -0.9156 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -1.2396 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 -1.5047 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 0.0073 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 1.3531 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2506 -1.7863 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8178 -2.0009 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7869 -0.7884 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1752 0.9474 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 2.2140 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0131 1.7629 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 -1.8975 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.2959 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.5964 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 0.1140 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -0.3736 -2.2112 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 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 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 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 24 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 23 38 1 0 0 0 0 38 39 2 0 0 0 0 16 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 12 1 0 0 0 0 21 15 1 0 0 0 0 34 26 1 0 0 0 0 38 20 1 0 0 0 0 34 29 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 24 69 1 6 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 37 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 6 0 0 0 42 82 1 0 0 0 0 M END 3D MOL for NP0023950 (SMTP-6)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 10.1651 1.5672 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0918 0.5733 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2896 -0.8338 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 0.9508 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 -0.0309 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -0.0966 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -1.0691 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -2.4847 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -0.6690 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -1.5976 2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -1.2128 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -1.0158 0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0774 -2.2336 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -0.8067 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.4625 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 1.5596 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 2.8179 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 3.9011 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 2.9234 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 1.8227 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.6030 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 -0.4856 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 0.1903 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.3939 -0.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0654 0.2264 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4313 -0.2071 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 -1.1997 -2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1989 -1.3421 -2.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6342 -0.4697 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9278 -0.2266 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1861 0.7285 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1333 1.4493 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8677 1.2023 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5567 0.2490 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 -0.1914 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 0.6573 2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -0.8950 1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 1.5711 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 2.4949 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 1.4567 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 0.1823 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1053 0.2790 -1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9059 2.2050 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 2.2140 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 1.0890 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -0.9876 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5567 -1.1663 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1382 -1.5328 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 1.9926 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.3763 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 -1.0356 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 0.8954 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4476 -0.4910 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -2.6520 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8873 -2.8067 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4366 -3.1813 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 0.3660 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -2.6532 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -1.6338 3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -2.0026 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -0.2799 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -3.1151 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -2.1175 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -2.4019 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 4.8371 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 3.8908 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -0.9156 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -1.2396 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 -1.5047 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 0.0073 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 1.3531 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2506 -1.7863 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8178 -2.0009 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7869 -0.7884 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1752 0.9474 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 2.2140 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0131 1.7629 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 -1.8975 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.2959 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.5964 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 0.1140 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -0.3736 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 24 35 1 0 35 36 2 0 35 37 1 0 23 38 1 0 38 39 2 0 16 40 1 0 40 41 1 0 41 42 1 0 41 12 1 0 21 15 1 0 34 26 1 0 38 20 1 0 34 29 1 0 1 43 1 0 1 44 1 0 1 45 1 0 3 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 8 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 13 62 1 0 13 63 1 0 13 64 1 0 18 65 1 0 19 66 1 0 22 67 1 0 22 68 1 0 24 69 1 6 25 70 1 0 25 71 1 0 27 72 1 0 28 73 1 0 30 74 1 0 31 75 1 0 32 76 1 0 33 77 1 0 37 78 1 0 40 79 1 0 40 80 1 0 41 81 1 6 42 82 1 0 M END 3D SDF for NP0023950 (SMTP-6)Mrv1652307042108223D 82 86 0 0 0 0 999 V2000 10.1651 1.5672 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0918 0.5733 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2896 -0.8338 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 0.9508 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 -0.0309 -0.2916 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5525 -0.0966 1.1836 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4510 -1.0691 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -2.4847 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -0.6690 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -1.5976 2.2473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8567 -1.2128 1.7218 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7243 -1.0158 0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0774 -2.2336 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -0.8067 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.4625 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 1.5596 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 2.8179 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 3.9011 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 2.9234 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 1.8227 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.6030 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 -0.4856 -0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9389 0.1903 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.3939 -0.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0654 0.2264 -1.1232 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4313 -0.2071 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 -1.1997 -2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1989 -1.3421 -2.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6342 -0.4697 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9278 -0.2266 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1861 0.7285 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1333 1.4493 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8677 1.2023 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5567 0.2490 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 -0.1914 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 0.6573 2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -0.8950 1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 1.5711 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 2.4949 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 1.4567 0.3296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4617 0.1823 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1053 0.2790 -1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9059 2.2050 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 2.2140 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 1.0890 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -0.9876 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5567 -1.1663 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1382 -1.5328 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 1.9926 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.3763 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 -1.0356 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 0.8954 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4476 -0.4910 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -2.6520 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8873 -2.8067 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4366 -3.1813 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 0.3660 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -2.6532 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -1.6338 3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -2.0026 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -0.2799 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -3.1151 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -2.1175 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -2.4019 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 4.8371 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 3.8908 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -0.9156 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -1.2396 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 -1.5047 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 0.0073 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 1.3531 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2506 -1.7863 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8178 -2.0009 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7869 -0.7884 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1752 0.9474 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 2.2140 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0131 1.7629 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 -1.8975 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.2959 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.5964 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 0.1140 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -0.3736 -2.2112 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 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 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 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 24 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 23 38 1 0 0 0 0 38 39 2 0 0 0 0 16 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 12 1 0 0 0 0 21 15 1 0 0 0 0 34 26 1 0 0 0 0 38 20 1 0 0 0 0 34 29 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 24 69 1 6 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 37 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 6 0 0 0 42 82 1 0 0 0 0 M END > <DATABASE_ID> NP0023950 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]([H])(O[H])[C@@](O3)(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 > <INCHI_IDENTIFIER> InChI=1S/C34H40N2O6/c1-20(2)9-7-10-21(3)11-8-14-34(4)30(38)17-25-29(37)16-24-26(31(25)42-34)19-36(32(24)39)28(33(40)41)15-22-18-35-27-13-6-5-12-23(22)27/h5-6,9,11-13,16,18,28,30,35,37-38H,7-8,10,14-15,17,19H2,1-4H3,(H,40,41)/b21-11+/t28-,30+,34-/m1/s1 > <INCHI_KEY> CJZYCBIYGYFBTP-SRZZPIQSSA-N > <FORMULA> C34H40N2O6 > <MOLECULAR_WEIGHT> 572.702 > <EXACT_MASS> 572.288637016 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 65.10160156827801 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]-3-(1H-indol-3-yl)propanoic acid > <ALOGPS_LOGP> 4.68 > <JCHEM_LOGP> 5.867152404333332 > <ALOGPS_LOGS> -5.31 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.9519121448194 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.48043426793159 > <JCHEM_PKA_STRONGEST_BASIC> -1.9947844633194567 > <JCHEM_POLAR_SURFACE_AREA> 123.09000000000002 > <JCHEM_REFRACTIVITY> 164.0698 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.78e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]-3-(1H-indol-3-yl)propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023950 (SMTP-6)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 10.1651 1.5672 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0918 0.5733 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2896 -0.8338 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 0.9508 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 -0.0309 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -0.0966 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -1.0691 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -2.4847 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -0.6690 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -1.5976 2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -1.2128 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -1.0158 0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0774 -2.2336 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -0.8067 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.4625 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 1.5596 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 2.8179 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 3.9011 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 2.9234 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 1.8227 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.6030 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 -0.4856 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 0.1903 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.3939 -0.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0654 0.2264 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4313 -0.2071 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 -1.1997 -2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1989 -1.3421 -2.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6342 -0.4697 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9278 -0.2266 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1861 0.7285 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1333 1.4493 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8677 1.2023 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5567 0.2490 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 -0.1914 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 0.6573 2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -0.8950 1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 1.5711 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 2.4949 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 1.4567 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 0.1823 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1053 0.2790 -1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9059 2.2050 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 2.2140 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 1.0890 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -0.9876 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5567 -1.1663 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1382 -1.5328 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 1.9926 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.3763 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 -1.0356 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 0.8954 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4476 -0.4910 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -2.6520 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8873 -2.8067 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4366 -3.1813 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 0.3660 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -2.6532 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -1.6338 3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -2.0026 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -0.2799 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -3.1151 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -2.1175 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -2.4019 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 4.8371 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 3.8908 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -0.9156 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -1.2396 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 -1.5047 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 0.0073 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 1.3531 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2506 -1.7863 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8178 -2.0009 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7869 -0.7884 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1752 0.9474 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 2.2140 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0131 1.7629 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 -1.8975 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.2959 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.5964 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 0.1140 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -0.3736 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 24 35 1 0 35 36 2 0 35 37 1 0 23 38 1 0 38 39 2 0 16 40 1 0 40 41 1 0 41 42 1 0 41 12 1 0 21 15 1 0 34 26 1 0 38 20 1 0 34 29 1 0 1 43 1 0 1 44 1 0 1 45 1 0 3 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 8 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 13 62 1 0 13 63 1 0 13 64 1 0 18 65 1 0 19 66 1 0 22 67 1 0 22 68 1 0 24 69 1 6 25 70 1 0 25 71 1 0 27 72 1 0 28 73 1 0 30 74 1 0 31 75 1 0 32 76 1 0 33 77 1 0 37 78 1 0 40 79 1 0 40 80 1 0 41 81 1 6 42 82 1 0 M END PDB for NP0023950 (SMTP-6)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.165 1.567 -1.330 0.00 0.00 C+0 HETATM 2 C UNK 0 9.092 0.573 -1.100 0.00 0.00 C+0 HETATM 3 C UNK 0 9.290 -0.834 -1.494 0.00 0.00 C+0 HETATM 4 C UNK 0 7.955 0.951 -0.541 0.00 0.00 C+0 HETATM 5 C UNK 0 6.842 -0.031 -0.292 0.00 0.00 C+0 HETATM 6 C UNK 0 6.553 -0.097 1.184 0.00 0.00 C+0 HETATM 7 C UNK 0 5.451 -1.069 1.415 0.00 0.00 C+0 HETATM 8 C UNK 0 5.575 -2.485 1.030 0.00 0.00 C+0 HETATM 9 C UNK 0 4.300 -0.669 1.998 0.00 0.00 C+0 HETATM 10 C UNK 0 3.178 -1.598 2.247 0.00 0.00 C+0 HETATM 11 C UNK 0 1.857 -1.213 1.722 0.00 0.00 C+0 HETATM 12 C UNK 0 1.724 -1.016 0.261 0.00 0.00 C+0 HETATM 13 C UNK 0 2.077 -2.234 -0.543 0.00 0.00 C+0 HETATM 14 O UNK 0 0.304 -0.807 0.005 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.263 0.463 0.150 0.00 0.00 C+0 HETATM 16 C UNK 0 0.537 1.560 0.303 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.077 2.818 0.446 0.00 0.00 C+0 HETATM 18 O UNK 0 0.767 3.901 0.597 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.446 2.923 0.430 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.255 1.823 0.277 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.647 0.603 0.139 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.662 -0.486 -0.024 0.00 0.00 C+0 HETATM 23 N UNK 0 -3.939 0.190 0.056 0.00 0.00 N+0 HETATM 24 C UNK 0 -5.290 -0.394 -0.015 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.065 0.226 -1.123 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.431 -0.207 -1.332 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.856 -1.200 -2.214 0.00 0.00 C+0 HETATM 28 N UNK 0 -9.199 -1.342 -2.107 0.00 0.00 N+0 HETATM 29 C UNK 0 -9.634 -0.470 -1.185 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.928 -0.227 -0.732 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.186 0.729 0.217 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.133 1.449 0.718 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.868 1.202 0.268 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.557 0.249 -0.687 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.936 -0.191 1.282 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.468 0.657 2.082 0.00 0.00 O+0 HETATM 37 O UNK 0 -7.060 -0.895 1.705 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.697 1.571 0.225 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.548 2.495 0.323 0.00 0.00 O+0 HETATM 40 C UNK 0 2.009 1.457 0.330 0.00 0.00 C+0 HETATM 41 C UNK 0 2.462 0.182 -0.296 0.00 0.00 C+0 HETATM 42 O UNK 0 2.105 0.279 -1.670 0.00 0.00 O+0 HETATM 43 H UNK 0 9.906 2.205 -2.176 0.00 0.00 H+0 HETATM 44 H UNK 0 10.311 2.214 -0.429 0.00 0.00 H+0 HETATM 45 H UNK 0 11.146 1.089 -1.544 0.00 0.00 H+0 HETATM 46 H UNK 0 10.291 -0.988 -1.932 0.00 0.00 H+0 HETATM 47 H UNK 0 8.557 -1.166 -2.275 0.00 0.00 H+0 HETATM 48 H UNK 0 9.138 -1.533 -0.630 0.00 0.00 H+0 HETATM 49 H UNK 0 7.843 1.993 -0.264 0.00 0.00 H+0 HETATM 50 H UNK 0 5.948 0.376 -0.787 0.00 0.00 H+0 HETATM 51 H UNK 0 7.123 -1.036 -0.651 0.00 0.00 H+0 HETATM 52 H UNK 0 6.248 0.895 1.575 0.00 0.00 H+0 HETATM 53 H UNK 0 7.448 -0.491 1.738 0.00 0.00 H+0 HETATM 54 H UNK 0 6.628 -2.652 0.660 0.00 0.00 H+0 HETATM 55 H UNK 0 4.887 -2.807 0.237 0.00 0.00 H+0 HETATM 56 H UNK 0 5.437 -3.181 1.883 0.00 0.00 H+0 HETATM 57 H UNK 0 4.220 0.366 2.284 0.00 0.00 H+0 HETATM 58 H UNK 0 3.470 -2.653 1.998 0.00 0.00 H+0 HETATM 59 H UNK 0 3.078 -1.634 3.379 0.00 0.00 H+0 HETATM 60 H UNK 0 1.096 -2.003 2.006 0.00 0.00 H+0 HETATM 61 H UNK 0 1.538 -0.280 2.251 0.00 0.00 H+0 HETATM 62 H UNK 0 2.105 -3.115 0.158 0.00 0.00 H+0 HETATM 63 H UNK 0 3.035 -2.118 -1.096 0.00 0.00 H+0 HETATM 64 H UNK 0 1.310 -2.402 -1.321 0.00 0.00 H+0 HETATM 65 H UNK 0 0.384 4.837 0.705 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.918 3.891 0.539 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.520 -0.916 -1.017 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.584 -1.240 0.777 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.185 -1.505 -0.154 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.489 0.007 -2.076 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.030 1.353 -1.075 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.251 -1.786 -2.892 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.818 -2.001 -2.630 0.00 0.00 H+0 HETATM 74 H UNK 0 -11.787 -0.788 -1.117 0.00 0.00 H+0 HETATM 75 H UNK 0 -12.175 0.947 0.594 0.00 0.00 H+0 HETATM 76 H UNK 0 -10.282 2.214 1.467 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.013 1.763 0.653 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.114 -1.898 1.694 0.00 0.00 H+0 HETATM 79 H UNK 0 2.406 2.296 -0.277 0.00 0.00 H+0 HETATM 80 H UNK 0 2.380 1.596 1.371 0.00 0.00 H+0 HETATM 81 H UNK 0 3.540 0.114 -0.286 0.00 0.00 H+0 HETATM 82 H UNK 0 2.596 -0.374 -2.211 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 4 CONECT 3 2 46 47 48 CONECT 4 2 5 49 CONECT 5 4 6 50 51 CONECT 6 5 7 52 53 CONECT 7 6 8 9 CONECT 8 7 54 55 56 CONECT 9 7 10 57 CONECT 10 9 11 58 59 CONECT 11 10 12 60 61 CONECT 12 11 13 14 41 CONECT 13 12 62 63 64 CONECT 14 12 15 CONECT 15 14 16 21 CONECT 16 15 17 40 CONECT 17 16 18 19 CONECT 18 17 65 CONECT 19 17 20 66 CONECT 20 19 21 38 CONECT 21 20 22 15 CONECT 22 21 23 67 68 CONECT 23 22 24 38 CONECT 24 23 25 35 69 CONECT 25 24 26 70 71 CONECT 26 25 27 34 CONECT 27 26 28 72 CONECT 28 27 29 73 CONECT 29 28 30 34 CONECT 30 29 31 74 CONECT 31 30 32 75 CONECT 32 31 33 76 CONECT 33 32 34 77 CONECT 34 33 26 29 CONECT 35 24 36 37 CONECT 36 35 CONECT 37 35 78 CONECT 38 23 39 20 CONECT 39 38 CONECT 40 16 41 79 80 CONECT 41 40 42 12 81 CONECT 42 41 82 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 3 CONECT 47 3 CONECT 48 3 CONECT 49 4 CONECT 50 5 CONECT 51 5 CONECT 52 6 CONECT 53 6 CONECT 54 8 CONECT 55 8 CONECT 56 8 CONECT 57 9 CONECT 58 10 CONECT 59 10 CONECT 60 11 CONECT 61 11 CONECT 62 13 CONECT 63 13 CONECT 64 13 CONECT 65 18 CONECT 66 19 CONECT 67 22 CONECT 68 22 CONECT 69 24 CONECT 70 25 CONECT 71 25 CONECT 72 27 CONECT 73 28 CONECT 74 30 CONECT 75 31 CONECT 76 32 CONECT 77 33 CONECT 78 37 CONECT 79 40 CONECT 80 40 CONECT 81 41 CONECT 82 42 MASTER 0 0 0 0 0 0 0 0 82 0 172 0 END SMILES for NP0023950 (SMTP-6)[H]OC(=O)[C@]([H])(N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]([H])(O[H])[C@@](O3)(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0023950 (SMTP-6)InChI=1S/C34H40N2O6/c1-20(2)9-7-10-21(3)11-8-14-34(4)30(38)17-25-29(37)16-24-26(31(25)42-34)19-36(32(24)39)28(33(40)41)15-22-18-35-27-13-6-5-12-23(22)27/h5-6,9,11-13,16,18,28,30,35,37-38H,7-8,10,14-15,17,19H2,1-4H3,(H,40,41)/b21-11+/t28-,30+,34-/m1/s1 3D Structure for NP0023950 (SMTP-6) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H40N2O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 572.7020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 572.28864 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCC\C(C)=C\CCC1(C)OC2=C3CN(C(CC4=CNC5=CC=CC=C45)C(O)=O)C(=O)C3=CC(O)=C2CC1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H40N2O6/c1-20(2)9-7-10-21(3)11-8-14-34(4)30(38)17-25-29(37)16-24-26(31(25)42-34)19-36(32(24)39)28(33(40)41)15-22-18-35-27-13-6-5-12-23(22)27/h5-6,9,11-13,16,18,28,30,35,37-38H,7-8,10,14-15,17,19H2,1-4H3,(H,40,41)/b21-11+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CJZYCBIYGYFBTP-SRZZPIQSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | NPA001122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8873668 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10698326 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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