Showing NP-Card for Ecteinamine A (NP0141355)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-08-23 19:13:24 UTC | |||||||||||||||
Updated at | 2023-01-10 17:26:05 UTC | |||||||||||||||
NP-MRD ID | NP0141355 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Ecteinamine A | |||||||||||||||
Description | It was first documented in 2022 (PMID: 36535031). | |||||||||||||||
Structure | MOL for NP0141355 (Ecteinamine A)Mrv1652308232221132D 48 52 0 0 1 0 999 V2000 -4.1048 1.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1479 0.5763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3195 -0.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 -0.3169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4755 0.4367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2825 0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5374 1.3929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3444 1.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 2.3490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4063 2.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 2.9621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3022 3.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2403 2.7906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6883 3.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 2.0060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1784 1.8345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 0.9888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3774 -1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 -1.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 0.9118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3080 1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 2.2172 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.7291 1.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 3.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 0.4269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 0.2775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8577 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -0.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 1 0 0 0 5 17 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 6 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 2 0 0 0 0 22 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 42 45 2 0 0 0 0 38 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 36 47 1 0 0 0 0 47 48 1 0 0 0 0 M END 3D MOL for NP0141355 (Ecteinamine A)RDKit 3D 90 94 0 0 0 0 0 0 0 0999 V2000 -4.9896 -4.3345 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2937 -3.0950 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -2.6782 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 -3.3870 -1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -1.4002 -0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5874 -1.2130 -1.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 0.0690 -1.5827 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5632 0.1480 -1.0425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3148 -0.8168 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -0.7402 -3.5173 S 0 0 0 0 0 4 0 0 0 0 0 0 1.1941 0.8629 -4.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -0.7338 -4.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 1.4540 -0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 2.3565 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 1.5836 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 1.3544 0.7480 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4195 2.1690 1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.0364 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 -0.3877 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 0.7872 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 0.7644 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 -0.4605 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 -0.5405 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 -1.7441 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6134 -1.8266 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3894 -0.6759 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7572 0.5395 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5285 1.6863 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9147 1.6225 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3747 0.5867 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7418 1.7983 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 1.8949 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 3.1403 0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 1.7851 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 1.0813 -0.6903 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -0.2776 0.1961 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2265 -0.5716 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2458 -0.5613 0.5586 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9861 -1.7108 0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9643 -1.6836 1.5617 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3800 -1.7539 2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9355 -0.5528 1.3775 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6255 -0.8071 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2575 0.7621 1.2628 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7892 1.2366 2.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1180 0.6713 0.2781 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2839 1.7839 0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -4.3390 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -5.1310 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 -4.4062 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2051 -1.3499 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9924 -1.9587 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 0.4084 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 -0.2217 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.8671 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -1.8507 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 1.0061 -3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 0.8194 -5.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 1.6901 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 3.1565 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 1.9433 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 2.9168 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 1.0245 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 2.6649 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 1.8522 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 1.9499 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 3.2353 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.0378 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -0.7571 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6273 -1.3635 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 -2.6612 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1269 -2.7720 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4541 -0.7729 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3998 2.6152 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3515 0.8790 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2059 1.3012 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 2.6894 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 3.4383 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -0.0890 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 -0.3237 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5598 -2.6332 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -2.3364 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1211 -0.7853 3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0857 -2.2794 3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6505 -0.5951 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9547 -0.8190 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9935 1.4949 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5759 2.2145 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4511 0.6736 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9883 2.2272 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 6 5 1 0 5 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 36 35 1 0 5 3 1 0 3 4 2 0 3 2 1 0 2 1 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 10 12 2 0 8 13 1 0 13 14 1 0 13 15 1 0 16 15 1 6 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 34 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 26 27 1 0 27 28 1 0 28 29 1 0 27 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 35 7 1 0 34 16 1 0 32 21 1 0 46 38 1 0 30 23 1 0 7 53 1 6 6 52 1 0 5 51 1 1 36 79 1 1 38 80 1 1 40 81 1 6 41 82 1 0 41 83 1 0 41 84 1 0 42 85 1 1 43 86 1 0 44 87 1 6 45 88 1 0 46 89 1 6 47 90 1 0 1 48 1 0 1 49 1 0 1 50 1 0 8 54 1 1 9 55 1 0 9 56 1 0 11 57 1 0 11 58 1 0 11 59 1 0 14 60 1 0 14 61 1 0 14 62 1 0 15 63 1 0 15 64 1 0 17 65 1 0 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 22 70 1 0 24 71 1 0 25 72 1 0 26 73 1 0 29 74 1 0 29 75 1 0 29 76 1 0 31 77 1 0 33 78 1 0 M END 3D SDF for NP0141355 (Ecteinamine A)Mrv1652308232221132D 48 52 0 0 1 0 999 V2000 -4.1048 1.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1479 0.5763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3195 -0.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 -0.3169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4755 0.4367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2825 0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5374 1.3929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3444 1.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 2.3490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4063 2.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 2.9621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3022 3.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2403 2.7906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6883 3.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 2.0060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1784 1.8345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 0.9888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3774 -1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 -1.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 0.9118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3080 1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 2.2172 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.7291 1.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 3.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 0.4269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 0.2775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8577 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -0.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 1 0 0 0 5 17 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 6 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 2 0 0 0 0 22 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 42 45 2 0 0 0 0 38 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 36 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > <DATABASE_ID> NP0141355 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]1(N[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)S1)C(=O)OC)[C@@H](C[S@](C)=O)N(C)C[C@@]1(C)COC(=N1)C1=CC2=CC=CC(OC)=C2C=C1O > <INCHI_IDENTIFIER> InChI=1S/C31H43N3O11S2/c1-15-23(36)24(37)25(38)29(44-15)45-30-22(28(39)42-5)32-27(46-30)19(12-47(6)40)34(3)13-31(2)14-43-26(33-31)18-10-16-8-7-9-21(41-4)17(16)11-20(18)35/h7-11,15,19,22-25,27,29-30,32,35-38H,12-14H2,1-6H3/t15-,19+,22+,23-,24+,25+,27-,29-,30+,31-,47-/m0/s1 > <INCHI_KEY> AZLKCMVFQLMJMT-XHGZLTRISA-N > <FORMULA> C31H43N3O11S2 > <MOLECULAR_WEIGHT> 697.82 > <EXACT_MASS> 697.233901565 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 70.99170950895515 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2S,4R,5R)-2-[(1R)-1-({[(4S)-2-(3-hydroxy-5-methoxynaphthalen-2-yl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-[(S)-methanesulfinyl]ethyl]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3-thiazolidine-4-carboxylate > <ALOGPS_LOGP> 1.20 > <JCHEM_LOGP> 0.7918734656666668 > <ALOGPS_LOGS> -3.09 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.225374488916788 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.024537711392453 > <JCHEM_PKA_STRONGEST_BASIC> 5.976374877832571 > <JCHEM_POLAR_SURFACE_AREA> 188.83999999999997 > <JCHEM_REFRACTIVITY> 174.46419999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.66e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2S,4R,5R)-2-[(1R)-1-({[(4S)-2-(3-hydroxy-5-methoxynaphthalen-2-yl)-4-methyl-5H-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-[(S)-methanesulfinyl]ethyl]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3-thiazolidine-4-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0141355 (Ecteinamine A)HEADER PROTEIN 23-AUG-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-AUG-22 0 HETATM 1 H UNK 0 -7.662 2.614 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -7.743 1.076 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -8.063 -0.431 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -9.595 -0.592 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.221 0.815 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -11.727 1.135 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -12.203 2.600 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -13.710 2.920 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -14.185 4.385 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -15.692 4.705 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.155 5.529 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -13.631 6.994 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -11.649 5.209 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -10.618 6.354 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -11.173 3.744 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -9.666 3.424 0.000 0.00 0.00 O+0 HETATM 17 S UNK 0 -9.076 1.846 0.000 0.00 0.00 S+0 HETATM 18 C UNK 0 -10.365 -1.925 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -11.905 -1.925 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -9.595 -3.259 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -10.365 -4.593 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.336 1.702 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.175 3.234 0.000 0.00 0.00 C+0 HETATM 24 S UNK 0 -7.421 4.139 0.000 0.00 0.00 S+0 HETATM 25 C UNK 0 -8.828 3.512 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.260 5.670 0.000 0.00 0.00 O+0 HETATM 27 N UNK 0 -5.090 0.797 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 -5.251 -0.735 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.683 1.423 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.437 0.518 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.468 -0.626 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.667 1.852 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.161 1.532 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 -1.407 -0.626 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 17 22 CONECT 3 2 4 CONECT 4 3 5 18 CONECT 5 4 6 17 CONECT 6 5 7 CONECT 7 6 8 15 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 7 16 CONECT 16 15 CONECT 17 5 2 CONECT 18 4 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 CONECT 22 2 23 27 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 22 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 32 35 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 30 CONECT 36 34 37 47 CONECT 37 36 38 CONECT 38 37 39 45 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 CONECT 45 42 38 46 CONECT 46 45 47 CONECT 47 46 36 48 CONECT 48 47 MASTER 0 0 0 0 0 0 0 0 48 0 104 0 END SMILES for NP0141355 (Ecteinamine A)[H][C@@]1(N[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)S1)C(=O)OC)[C@@H](C[S@](C)=O)N(C)C[C@@]1(C)COC(=N1)C1=CC2=CC=CC(OC)=C2C=C1O INCHI for NP0141355 (Ecteinamine A)InChI=1S/C31H43N3O11S2/c1-15-23(36)24(37)25(38)29(44-15)45-30-22(28(39)42-5)32-27(46-30)19(12-47(6)40)34(3)13-31(2)14-43-26(33-31)18-10-16-8-7-9-21(41-4)17(16)11-20(18)35/h7-11,15,19,22-25,27,29-30,32,35-38H,12-14H2,1-6H3/t15-,19+,22+,23-,24+,25+,27-,29-,30+,31-,47-/m0/s1 3D Structure for NP0141355 (Ecteinamine A) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C31H43N3O11S2 | |||||||||||||||
Average Mass | 697.8200 Da | |||||||||||||||
Monoisotopic Mass | 697.23390 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@@]1(N[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)S1)C(=O)OC)[C@@H](C[S@](C)=O)N(C)C[C@@]1(C)COC(=N1)C1=CC2=CC=CC(OC)=C2C=C1O | |||||||||||||||
InChI Identifier | InChI=1S/C31H43N3O11S2/c1-15-23(36)24(37)25(38)29(44-15)45-30-22(28(39)42-5)32-27(46-30)19(12-47(6)40)34(3)13-31(2)14-43-26(33-31)18-10-16-8-7-9-21(41-4)17(16)11-20(18)35/h7-11,15,19,22-25,27,29-30,32,35-38H,12-14H2,1-6H3/t15-,19+,22+,23-,24+,25+,27-,29-,30+,31-,47-/m0/s1 | |||||||||||||||
InChI Key | AZLKCMVFQLMJMT-XHGZLTRISA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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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