Showing NP-Card for coscinolactam A (NP0037989)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 20:47:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:10:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0037989 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | coscinolactam A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | coscinolactam A is found in Coscinoderma mathews. It was first documented in 2009 (Marino, S. D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0037989 (coscinolactam A)Mrv1652306202122473D 77 80 0 0 0 0 999 V2000 -3.0147 -0.2088 -5.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 0.6219 -4.7563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6914 0.2976 -5.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 2.1307 -4.8685 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0543 2.6443 -3.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5420 2.3604 -2.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2119 0.8741 -2.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5606 0.0904 -2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.2519 -3.2755 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1738 0.5571 -3.0831 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7152 0.1959 -1.7078 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0260 0.9542 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4216 2.4512 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 0.6802 -0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2870 1.3534 0.4965 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7570 0.9026 1.8629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2661 1.1155 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 1.8947 2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 2.4317 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 2.9718 5.2802 S 0 0 2 0 0 6 0 0 0 0 0 0 -0.6138 2.8732 6.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 4.2200 4.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 1.8722 5.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 0.3765 0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0291 0.2293 1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5270 -0.4153 2.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7144 -1.5443 2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -2.7747 2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -3.5928 3.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3043 -2.6851 4.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.9733 5.3004 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0865 -2.6402 4.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.6220 3.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -2.4160 5.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -1.4649 4.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -0.4899 4.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 -0.1996 -6.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 -1.2566 -4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 0.1753 -4.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 0.9288 -5.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 0.4751 -6.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -0.7526 -5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 2.7060 -4.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 2.3555 -5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 2.2227 -3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 3.7284 -3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 2.7220 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 2.9861 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 0.4097 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -0.9854 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 0.2312 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -0.8420 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 1.6043 -3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.0390 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 0.4049 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -0.8865 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 2.5864 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 3.0758 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 2.8835 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -0.4033 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 1.1129 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 2.4447 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -0.1612 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 1.4457 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 2.1303 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 0.9634 5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -0.6597 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 -0.4011 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 1.1993 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -0.7701 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 0.3529 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -3.1404 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -4.4973 3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -3.8349 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -4.0302 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -2.3497 6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -2.2060 5.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 7 14 1 0 0 0 0 12 13 1 1 0 0 0 9 10 1 0 0 0 0 17 18 2 0 0 0 0 10 11 1 0 0 0 0 18 19 1 0 0 0 0 11 12 1 0 0 0 0 20 19 1 6 0 0 0 14 12 1 0 0 0 0 20 21 2 0 0 0 0 2 9 1 0 0 0 0 20 22 2 0 0 0 0 7 6 1 0 0 0 0 20 23 1 0 0 0 0 7 9 1 0 0 0 0 24 25 1 0 0 0 0 14 15 1 0 0 0 0 25 26 1 0 0 0 0 12 24 1 0 0 0 0 26 27 1 0 0 0 0 27 35 1 0 0 0 0 2 1 1 6 0 0 0 17 16 1 0 0 0 0 2 3 1 0 0 0 0 16 15 1 0 0 0 0 35 30 1 0 0 0 0 30 29 1 0 0 0 0 29 28 1 0 0 0 0 28 27 2 0 0 0 0 5 4 1 0 0 0 0 35 36 2 0 0 0 0 5 6 1 0 0 0 0 30 31 1 0 0 0 0 7 8 1 1 0 0 0 31 32 1 0 0 0 0 17 24 1 0 0 0 0 32 34 1 0 0 0 0 32 33 2 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 9 52 1 6 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 14 60 1 1 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 24 67 1 6 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 18 65 1 0 0 0 0 23 66 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 28 72 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 34 77 1 0 0 0 0 M END 3D MOL for NP0037989 (coscinolactam A)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 -3.0147 -0.2088 -5.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 0.6219 -4.7563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6914 0.2976 -5.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 2.1307 -4.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 2.6443 -3.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 2.3604 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 0.8741 -2.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5606 0.0904 -2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.2519 -3.2755 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1738 0.5571 -3.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 0.1959 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.9542 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4216 2.4512 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 0.6802 -0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2870 1.3534 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 0.9026 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 1.1155 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 1.8947 2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 2.4317 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 2.9718 5.2802 S 0 0 2 0 0 6 0 0 0 0 0 0 -0.6138 2.8732 6.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 4.2200 4.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 1.8722 5.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 0.3765 0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0291 0.2293 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -0.4153 2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 -1.5443 2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -2.7747 2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -3.5928 3.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -2.6851 4.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.9733 5.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -2.6402 4.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.6220 3.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -2.4160 5.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -1.4649 4.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -0.4899 4.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 -0.1996 -6.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 -1.2566 -4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 0.1753 -4.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 0.9288 -5.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 0.4751 -6.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -0.7526 -5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 2.7060 -4.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 2.3555 -5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 2.2227 -3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 3.7284 -3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 2.7220 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 2.9861 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 0.4097 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -0.9854 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 0.2312 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -0.8420 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 1.6043 -3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.0390 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 0.4049 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -0.8865 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 2.5864 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 3.0758 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 2.8835 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -0.4033 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 1.1129 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 2.4447 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -0.1612 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 1.4457 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 2.1303 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 0.9634 5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -0.6597 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 -0.4011 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 1.1993 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -0.7701 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 0.3529 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -3.1404 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -4.4973 3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -3.8349 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -4.0302 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -2.3497 6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -2.2060 5.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 7 14 1 0 12 13 1 1 9 10 1 0 17 18 2 0 10 11 1 0 18 19 1 0 11 12 1 0 20 19 1 6 14 12 1 0 20 21 2 0 2 9 1 0 20 22 2 0 7 6 1 0 20 23 1 0 7 9 1 0 24 25 1 0 14 15 1 0 25 26 1 0 12 24 1 0 26 27 1 0 27 35 1 0 2 1 1 6 17 16 1 0 2 3 1 0 16 15 1 0 35 30 1 0 30 29 1 0 29 28 1 0 28 27 2 0 5 4 1 0 35 36 2 0 5 6 1 0 30 31 1 0 7 8 1 1 31 32 1 0 17 24 1 0 32 34 1 0 32 33 2 0 5 45 1 0 5 46 1 0 4 43 1 0 4 44 1 0 6 47 1 0 6 48 1 0 9 52 1 6 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 14 60 1 1 16 63 1 0 16 64 1 0 15 61 1 0 15 62 1 0 8 49 1 0 8 50 1 0 8 51 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 3 42 1 0 24 67 1 6 13 57 1 0 13 58 1 0 13 59 1 0 18 65 1 0 23 66 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 29 73 1 0 29 74 1 0 28 72 1 0 31 75 1 0 31 76 1 0 34 77 1 0 M END 3D SDF for NP0037989 (coscinolactam A)Mrv1652306202122473D 77 80 0 0 0 0 999 V2000 -3.0147 -0.2088 -5.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 0.6219 -4.7563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6914 0.2976 -5.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 2.1307 -4.8685 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0543 2.6443 -3.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5420 2.3604 -2.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2119 0.8741 -2.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5606 0.0904 -2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.2519 -3.2755 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1738 0.5571 -3.0831 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7152 0.1959 -1.7078 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0260 0.9542 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4216 2.4512 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 0.6802 -0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2870 1.3534 0.4965 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7570 0.9026 1.8629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2661 1.1155 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 1.8947 2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 2.4317 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 2.9718 5.2802 S 0 0 2 0 0 6 0 0 0 0 0 0 -0.6138 2.8732 6.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 4.2200 4.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 1.8722 5.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 0.3765 0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0291 0.2293 1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5270 -0.4153 2.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7144 -1.5443 2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -2.7747 2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -3.5928 3.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3043 -2.6851 4.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.9733 5.3004 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0865 -2.6402 4.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.6220 3.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -2.4160 5.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -1.4649 4.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -0.4899 4.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 -0.1996 -6.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 -1.2566 -4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 0.1753 -4.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 0.9288 -5.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 0.4751 -6.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -0.7526 -5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 2.7060 -4.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 2.3555 -5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 2.2227 -3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 3.7284 -3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 2.7220 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 2.9861 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 0.4097 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -0.9854 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 0.2312 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -0.8420 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 1.6043 -3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.0390 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 0.4049 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -0.8865 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 2.5864 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 3.0758 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 2.8835 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -0.4033 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 1.1129 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 2.4447 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -0.1612 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 1.4457 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 2.1303 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 0.9634 5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -0.6597 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 -0.4011 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 1.1993 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -0.7701 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 0.3529 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -3.1404 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -4.4973 3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -3.8349 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -4.0302 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -2.3497 6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -2.2060 5.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 7 14 1 0 0 0 0 12 13 1 1 0 0 0 9 10 1 0 0 0 0 17 18 2 0 0 0 0 10 11 1 0 0 0 0 18 19 1 0 0 0 0 11 12 1 0 0 0 0 20 19 1 6 0 0 0 14 12 1 0 0 0 0 20 21 2 0 0 0 0 2 9 1 0 0 0 0 20 22 2 0 0 0 0 7 6 1 0 0 0 0 20 23 1 0 0 0 0 7 9 1 0 0 0 0 24 25 1 0 0 0 0 14 15 1 0 0 0 0 25 26 1 0 0 0 0 12 24 1 0 0 0 0 26 27 1 0 0 0 0 27 35 1 0 0 0 0 2 1 1 6 0 0 0 17 16 1 0 0 0 0 2 3 1 0 0 0 0 16 15 1 0 0 0 0 35 30 1 0 0 0 0 30 29 1 0 0 0 0 29 28 1 0 0 0 0 28 27 2 0 0 0 0 5 4 1 0 0 0 0 35 36 2 0 0 0 0 5 6 1 0 0 0 0 30 31 1 0 0 0 0 7 8 1 1 0 0 0 31 32 1 0 0 0 0 17 24 1 0 0 0 0 32 34 1 0 0 0 0 32 33 2 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 9 52 1 6 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 14 60 1 1 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 24 67 1 6 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 18 65 1 0 0 0 0 23 66 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 28 72 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 34 77 1 0 0 0 0 M END > <DATABASE_ID> NP0037989 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])N1C(=O)C(=C([H])C1([H])[H])C([H])([H])C([H])([H])[C@@]1([H])\C(=C(/[H])O[S](=O)(=O)O[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H41NO7S/c1-25(2)12-5-13-27(4)21(25)10-14-26(3)20(19(7-9-22(26)27)17-35-36(32,33)34)8-6-18-11-15-28(24(18)31)16-23(29)30/h11,17,20-22H,5-10,12-16H2,1-4H3,(H,29,30)(H,32,33,34)/b19-17+/t20-,21+,22+,26+,27-/m0/s1 > <INCHI_KEY> QCSNAPLPUTUYES-DMHDUNQFSA-N > <FORMULA> C27H41NO7S > <MOLECULAR_WEIGHT> 523.69 > <EXACT_MASS> 523.260373838 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 55.82372686309304 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(3-{2-[(1R,2E,4aS,4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-tetradecahydrophenanthren-1-yl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid > <ALOGPS_LOGP> 1.83 > <JCHEM_LOGP> 2.7052872546976316 > <ALOGPS_LOGS> -5.84 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.5978578902515643 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.4509130473039304 > <JCHEM_PKA_STRONGEST_BASIC> -0.3878047588155703 > <JCHEM_POLAR_SURFACE_AREA> 121.21000000000001 > <JCHEM_REFRACTIVITY> 136.1515 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.55e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (3-{2-[(1R,2E,4aS,4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5H-pyrrol-1-yl)acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0037989 (coscinolactam A)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 -3.0147 -0.2088 -5.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 0.6219 -4.7563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6914 0.2976 -5.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 2.1307 -4.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 2.6443 -3.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 2.3604 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 0.8741 -2.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5606 0.0904 -2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.2519 -3.2755 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1738 0.5571 -3.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 0.1959 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.9542 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4216 2.4512 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 0.6802 -0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2870 1.3534 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 0.9026 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 1.1155 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 1.8947 2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 2.4317 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 2.9718 5.2802 S 0 0 2 0 0 6 0 0 0 0 0 0 -0.6138 2.8732 6.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 4.2200 4.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 1.8722 5.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 0.3765 0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0291 0.2293 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -0.4153 2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 -1.5443 2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -2.7747 2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -3.5928 3.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -2.6851 4.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.9733 5.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -2.6402 4.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.6220 3.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -2.4160 5.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -1.4649 4.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -0.4899 4.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 -0.1996 -6.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 -1.2566 -4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 0.1753 -4.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 0.9288 -5.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 0.4751 -6.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -0.7526 -5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 2.7060 -4.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 2.3555 -5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 2.2227 -3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 3.7284 -3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 2.7220 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 2.9861 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 0.4097 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -0.9854 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 0.2312 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -0.8420 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 1.6043 -3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.0390 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 0.4049 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -0.8865 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 2.5864 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 3.0758 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 2.8835 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -0.4033 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 1.1129 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 2.4447 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -0.1612 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 1.4457 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 2.1303 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 0.9634 5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -0.6597 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 -0.4011 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 1.1993 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -0.7701 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 0.3529 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -3.1404 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -4.4973 3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -3.8349 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -4.0302 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -2.3497 6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -2.2060 5.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 7 14 1 0 12 13 1 1 9 10 1 0 17 18 2 0 10 11 1 0 18 19 1 0 11 12 1 0 20 19 1 6 14 12 1 0 20 21 2 0 2 9 1 0 20 22 2 0 7 6 1 0 20 23 1 0 7 9 1 0 24 25 1 0 14 15 1 0 25 26 1 0 12 24 1 0 26 27 1 0 27 35 1 0 2 1 1 6 17 16 1 0 2 3 1 0 16 15 1 0 35 30 1 0 30 29 1 0 29 28 1 0 28 27 2 0 5 4 1 0 35 36 2 0 5 6 1 0 30 31 1 0 7 8 1 1 31 32 1 0 17 24 1 0 32 34 1 0 32 33 2 0 5 45 1 0 5 46 1 0 4 43 1 0 4 44 1 0 6 47 1 0 6 48 1 0 9 52 1 6 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 14 60 1 1 16 63 1 0 16 64 1 0 15 61 1 0 15 62 1 0 8 49 1 0 8 50 1 0 8 51 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 3 42 1 0 24 67 1 6 13 57 1 0 13 58 1 0 13 59 1 0 18 65 1 0 23 66 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 29 73 1 0 29 74 1 0 28 72 1 0 31 75 1 0 31 76 1 0 34 77 1 0 M END PDB for NP0037989 (coscinolactam A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -3.015 -0.209 -5.212 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.789 0.622 -4.756 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.691 0.298 -5.807 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.100 2.131 -4.869 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.054 2.644 -3.799 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.542 2.360 -2.391 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.212 0.874 -2.111 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.561 0.090 -2.039 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.329 0.252 -3.276 0.00 0.00 C+0 HETATM 10 C UNK 0 0.174 0.557 -3.083 0.00 0.00 C+0 HETATM 11 C UNK 0 0.715 0.196 -1.708 0.00 0.00 C+0 HETATM 12 C UNK 0 0.026 0.954 -0.564 0.00 0.00 C+0 HETATM 13 C UNK 0 0.422 2.451 -0.648 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.527 0.680 -0.683 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.287 1.353 0.497 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.757 0.903 1.863 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.266 1.115 1.943 0.00 0.00 C+0 HETATM 18 C UNK 0 0.292 1.895 2.882 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.419 2.432 3.928 0.00 0.00 O+0 HETATM 20 S UNK 0 0.327 2.972 5.280 0.00 0.00 S+0 HETATM 21 O UNK 0 -0.614 2.873 6.376 0.00 0.00 O+0 HETATM 22 O UNK 0 0.991 4.220 4.969 0.00 0.00 O+0 HETATM 23 O UNK 0 1.478 1.872 5.557 0.00 0.00 O+0 HETATM 24 C UNK 0 0.491 0.377 0.844 0.00 0.00 C+0 HETATM 25 C UNK 0 2.029 0.229 1.033 0.00 0.00 C+0 HETATM 26 C UNK 0 2.527 -0.415 2.348 0.00 0.00 C+0 HETATM 27 C UNK 0 1.714 -1.544 2.871 0.00 0.00 C+0 HETATM 28 C UNK 0 1.522 -2.775 2.376 0.00 0.00 C+0 HETATM 29 C UNK 0 0.586 -3.593 3.194 0.00 0.00 C+0 HETATM 30 N UNK 0 0.304 -2.685 4.271 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.679 -2.973 5.300 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.087 -2.640 4.830 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.496 -2.622 3.679 0.00 0.00 O+0 HETATM 34 O UNK 0 -2.932 -2.416 5.856 0.00 0.00 O+0 HETATM 35 C UNK 0 0.917 -1.465 4.115 0.00 0.00 C+0 HETATM 36 O UNK 0 0.827 -0.490 4.843 0.00 0.00 O+0 HETATM 37 H UNK 0 -3.116 -0.200 -6.305 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.919 -1.257 -4.908 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.965 0.175 -4.845 0.00 0.00 H+0 HETATM 40 H UNK 0 0.196 0.929 -5.690 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.052 0.475 -6.828 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.385 -0.753 -5.744 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.167 2.706 -4.800 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.521 2.356 -5.857 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.055 2.223 -3.938 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.171 3.728 -3.920 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.295 2.722 -1.679 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.663 2.986 -2.236 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.186 0.410 -1.202 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.386 -0.985 -1.925 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.193 0.231 -2.910 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.406 -0.842 -3.184 0.00 0.00 H+0 HETATM 53 H UNK 0 0.385 1.604 -3.319 0.00 0.00 H+0 HETATM 54 H UNK 0 0.763 -0.039 -3.790 0.00 0.00 H+0 HETATM 55 H UNK 0 1.792 0.405 -1.712 0.00 0.00 H+0 HETATM 56 H UNK 0 0.608 -0.887 -1.558 0.00 0.00 H+0 HETATM 57 H UNK 0 1.490 2.586 -0.447 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.121 3.076 0.067 0.00 0.00 H+0 HETATM 59 H UNK 0 0.259 2.884 -1.635 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.626 -0.403 -0.500 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.352 1.113 0.477 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.221 2.445 0.421 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.977 -0.161 2.016 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.297 1.446 2.646 0.00 0.00 H+0 HETATM 65 H UNK 0 1.347 2.130 2.934 0.00 0.00 H+0 HETATM 66 H UNK 0 1.099 0.963 5.429 0.00 0.00 H+0 HETATM 67 H UNK 0 0.121 -0.660 0.875 0.00 0.00 H+0 HETATM 68 H UNK 0 2.416 -0.401 0.223 0.00 0.00 H+0 HETATM 69 H UNK 0 2.527 1.199 0.922 0.00 0.00 H+0 HETATM 70 H UNK 0 3.553 -0.770 2.183 0.00 0.00 H+0 HETATM 71 H UNK 0 2.631 0.353 3.121 0.00 0.00 H+0 HETATM 72 H UNK 0 1.969 -3.140 1.462 0.00 0.00 H+0 HETATM 73 H UNK 0 1.058 -4.497 3.586 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.327 -3.835 2.644 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.620 -4.030 5.574 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.453 -2.350 6.172 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.789 -2.206 5.427 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 4 9 1 3 CONECT 3 2 40 41 42 CONECT 4 2 5 43 44 CONECT 5 4 6 45 46 CONECT 6 7 5 47 48 CONECT 7 14 6 9 8 CONECT 8 7 49 50 51 CONECT 9 10 2 7 52 CONECT 10 9 11 53 54 CONECT 11 10 12 55 56 CONECT 12 13 11 14 24 CONECT 13 12 57 58 59 CONECT 14 7 12 15 60 CONECT 15 14 16 61 62 CONECT 16 17 15 63 64 CONECT 17 18 16 24 CONECT 18 17 19 65 CONECT 19 18 20 CONECT 20 19 21 22 23 CONECT 21 20 CONECT 22 20 CONECT 23 20 66 CONECT 24 25 12 17 67 CONECT 25 24 26 68 69 CONECT 26 25 27 70 71 CONECT 27 26 35 28 CONECT 28 29 27 72 CONECT 29 30 28 73 74 CONECT 30 35 29 31 CONECT 31 30 32 75 76 CONECT 32 31 34 33 CONECT 33 32 CONECT 34 32 77 CONECT 35 27 30 36 CONECT 36 35 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 4 CONECT 45 5 CONECT 46 5 CONECT 47 6 CONECT 48 6 CONECT 49 8 CONECT 50 8 CONECT 51 8 CONECT 52 9 CONECT 53 10 CONECT 54 10 CONECT 55 11 CONECT 56 11 CONECT 57 13 CONECT 58 13 CONECT 59 13 CONECT 60 14 CONECT 61 15 CONECT 62 15 CONECT 63 16 CONECT 64 16 CONECT 65 18 CONECT 66 23 CONECT 67 24 CONECT 68 25 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 28 CONECT 73 29 CONECT 74 29 CONECT 75 31 CONECT 76 31 CONECT 77 34 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END SMILES for NP0037989 (coscinolactam A)[H]OC(=O)C([H])([H])N1C(=O)C(=C([H])C1([H])[H])C([H])([H])C([H])([H])[C@@]1([H])\C(=C(/[H])O[S](=O)(=O)O[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H] INCHI for NP0037989 (coscinolactam A)InChI=1S/C27H41NO7S/c1-25(2)12-5-13-27(4)21(25)10-14-26(3)20(19(7-9-22(26)27)17-35-36(32,33)34)8-6-18-11-15-28(24(18)31)16-23(29)30/h11,17,20-22H,5-10,12-16H2,1-4H3,(H,29,30)(H,32,33,34)/b19-17+/t20-,21+,22+,26+,27-/m0/s1 3D Structure for NP0037989 (coscinolactam A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H41NO7S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 523.6900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 523.26037 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(3-{2-[(1R,2E,4aS,4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-tetradecahydrophenanthren-1-yl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3-{2-[(1R,2E,4aS,4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5H-pyrrol-1-yl)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])N1C(=O)C(=C([H])C1([H])[H])C([H])([H])C([H])([H])[C@@]1([H])\C(=C(/[H])O[S](=O)(=O)O[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H41NO7S/c1-25(2)12-5-13-27(4)21(25)10-14-26(3)20(19(7-9-22(26)27)17-35-36(32,33)34)8-6-18-11-15-28(24(18)31)16-23(29)30/h11,17,20-22H,5-10,12-16H2,1-4H3,(H,29,30)(H,32,33,34)/b19-17+/t20-,21+,22+,26+,27-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QCSNAPLPUTUYES-DMHDUNQFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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