Showing NP-Card for Actinoramide C (NP0010260)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:50:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:05:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010260 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Actinoramide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Actinoramide C is found in Streptomyces sp. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on Actinoramide C (PMID: 21857753) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010260 (Actinoramide C)Mrv1652306242107363D 75 76 0 0 0 0 999 V2000 5.8275 -1.9341 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -1.2833 -0.6405 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3103 -0.0386 -1.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2143 0.9358 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.4728 -0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9720 0.9456 1.1211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9448 2.0385 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 1.8867 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1092 2.9757 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 4.2555 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 4.4158 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 3.3316 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.5856 0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.5886 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 0.3582 -0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -1.6792 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6238 -3.0369 -0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3146 -4.0696 0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6739 -3.8622 -0.2288 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7433 -2.5663 -0.8707 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.2154 -1.5292 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -0.4013 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.5058 0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.1957 -0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9239 1.0602 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 2.0415 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 1.7829 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 3.3020 -0.1194 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4201 4.1591 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 4.6370 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -1.2885 0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5242 -0.9397 -0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -1.5087 1.4418 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7590 -2.7217 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 -0.3823 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 -3.0048 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 -1.4943 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 -1.7868 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -1.1336 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -2.0252 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -0.3155 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 0.4541 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 1.2840 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 0.0726 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 1.1745 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 0.8936 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1920 2.8775 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 5.1201 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 5.4432 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 3.5051 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 -1.3871 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -1.7056 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -3.0634 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -3.2893 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -5.1080 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -3.8893 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -4.6230 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -4.0213 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -2.6156 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 -0.0946 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 1.2662 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 3.0600 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 3.7999 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 5.1854 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 5.3575 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 3.8355 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -2.2570 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 -0.8686 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -1.8108 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 -2.3586 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 -3.5149 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -3.0507 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 0.1133 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 -0.8196 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 0.3019 1.2524 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 12 7 1 0 0 0 0 21 16 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 6 0 0 0 4 42 1 0 0 0 0 5 43 1 6 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 16 52 1 1 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 24 60 1 6 0 0 0 25 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 6 0 0 0 32 68 1 0 0 0 0 33 69 1 1 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END 3D MOL for NP0010260 (Actinoramide C)RDKit 3D 75 76 0 0 0 0 0 0 0 0999 V2000 5.8275 -1.9341 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -1.2833 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -0.0386 -1.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2143 0.9358 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.4728 -0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9720 0.9456 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 2.0385 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 1.8867 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1092 2.9757 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 4.2555 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 4.4158 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 3.3316 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.5856 0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.5886 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 0.3582 -0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -1.6792 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6238 -3.0369 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 -4.0696 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -3.8622 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -2.5663 -0.8707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -1.5292 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -0.4013 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.5058 0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.1957 -0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9239 1.0602 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 2.0415 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 1.7829 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 3.3020 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 4.1591 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 4.6370 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -1.2885 0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5242 -0.9397 -0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -1.5087 1.4418 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7590 -2.7217 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 -0.3823 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 -3.0048 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 -1.4943 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 -1.7868 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -1.1336 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -2.0252 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -0.3155 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 0.4541 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 1.2840 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 0.0726 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 1.1745 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 0.8936 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1920 2.8775 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 5.1201 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 5.4432 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 3.5051 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 -1.3871 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -1.7056 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -3.0634 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -3.2893 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -5.1080 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -3.8893 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -4.6230 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -4.0213 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -2.6156 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 -0.0946 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 1.2662 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 3.0600 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 3.7999 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 5.1854 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 5.3575 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 3.8355 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -2.2570 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 -0.8686 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -1.8108 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 -2.3586 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 -3.5149 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -3.0507 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 0.1133 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 -0.8196 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 0.3019 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 5 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 24 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 12 7 1 0 21 16 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 2 40 1 0 3 41 1 6 4 42 1 0 5 43 1 6 6 44 1 0 6 45 1 0 8 46 1 0 9 47 1 0 10 48 1 0 11 49 1 0 12 50 1 0 13 51 1 0 16 52 1 1 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 24 60 1 6 25 61 1 0 28 62 1 0 28 63 1 0 30 64 1 0 30 65 1 0 30 66 1 0 31 67 1 6 32 68 1 0 33 69 1 1 34 70 1 0 34 71 1 0 34 72 1 0 35 73 1 0 35 74 1 0 35 75 1 0 M END 3D SDF for NP0010260 (Actinoramide C)Mrv1652306242107363D 75 76 0 0 0 0 999 V2000 5.8275 -1.9341 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -1.2833 -0.6405 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3103 -0.0386 -1.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2143 0.9358 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.4728 -0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9720 0.9456 1.1211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9448 2.0385 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 1.8867 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1092 2.9757 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 4.2555 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 4.4158 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 3.3316 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.5856 0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.5886 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 0.3582 -0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -1.6792 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6238 -3.0369 -0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3146 -4.0696 0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6739 -3.8622 -0.2288 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7433 -2.5663 -0.8707 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.2154 -1.5292 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -0.4013 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.5058 0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.1957 -0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9239 1.0602 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 2.0415 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 1.7829 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 3.3020 -0.1194 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4201 4.1591 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 4.6370 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -1.2885 0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5242 -0.9397 -0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -1.5087 1.4418 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7590 -2.7217 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 -0.3823 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 -3.0048 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 -1.4943 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 -1.7868 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -1.1336 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -2.0252 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -0.3155 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 0.4541 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 1.2840 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 0.0726 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 1.1745 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 0.8936 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1920 2.8775 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 5.1201 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 5.4432 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 3.5051 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 -1.3871 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -1.7056 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -3.0634 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -3.2893 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -5.1080 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -3.8893 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -4.6230 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -4.0213 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -2.6156 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 -0.0946 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 1.2662 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 3.0600 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 3.7999 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 5.1854 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 5.3575 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 3.8355 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -2.2570 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 -0.8686 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -1.8108 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 -2.3586 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 -3.5149 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -3.0507 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 0.1133 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 -0.8196 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 0.3019 1.2524 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 12 7 1 0 0 0 0 21 16 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 6 0 0 0 4 42 1 0 0 0 0 5 43 1 6 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 16 52 1 1 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 24 60 1 6 0 0 0 25 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 6 0 0 0 32 68 1 0 0 0 0 33 69 1 1 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > <DATABASE_ID> NP0010260 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(N([H])C([H])([H])C([H])([H])C1([H])[H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])OC([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C25H40N4O6/c1-5-20(30)18(14-17-10-7-6-8-11-17)27-24(33)19-12-9-13-26-29(19)25(34)22(23(32)16(2)3)28-21(31)15-35-4/h6-8,10-11,16,18-20,22-23,26,30,32H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)/t18-,19-,20-,22+,23+/m0/s1 > <INCHI_KEY> DPENGEYUBPGRBN-GHIJRLNRSA-N > <FORMULA> C25H40N4O6 > <MOLECULAR_WEIGHT> 492.617 > <EXACT_MASS> 492.294785024 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 53.659528138416604 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S)-N-[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinane-3-carboxamide > <ALOGPS_LOGP> 0.48 > <JCHEM_LOGP> 0.5014751646666661 > <ALOGPS_LOGS> -2.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.99211439400478 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.948045058133394 > <JCHEM_PKA_STRONGEST_BASIC> 3.8565467864242846 > <JCHEM_POLAR_SURFACE_AREA> 140.23 > <JCHEM_REFRACTIVITY> 141.2458 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.60e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S)-N-[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinane-3-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010260 (Actinoramide C)RDKit 3D 75 76 0 0 0 0 0 0 0 0999 V2000 5.8275 -1.9341 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -1.2833 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -0.0386 -1.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2143 0.9358 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.4728 -0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9720 0.9456 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 2.0385 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 1.8867 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1092 2.9757 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 4.2555 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 4.4158 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 3.3316 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.5856 0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.5886 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 0.3582 -0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -1.6792 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6238 -3.0369 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 -4.0696 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -3.8622 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -2.5663 -0.8707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -1.5292 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -0.4013 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.5058 0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.1957 -0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9239 1.0602 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 2.0415 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 1.7829 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 3.3020 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 4.1591 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 4.6370 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -1.2885 0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5242 -0.9397 -0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -1.5087 1.4418 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7590 -2.7217 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 -0.3823 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 -3.0048 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 -1.4943 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 -1.7868 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -1.1336 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -2.0252 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -0.3155 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 0.4541 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 1.2840 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 0.0726 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 1.1745 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 0.8936 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1920 2.8775 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 5.1201 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 5.4432 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 3.5051 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 -1.3871 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -1.7056 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -3.0634 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -3.2893 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -5.1080 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -3.8893 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -4.6230 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -4.0213 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -2.6156 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 -0.0946 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 1.2662 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 3.0600 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 3.7999 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 5.1854 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 5.3575 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 3.8355 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -2.2570 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 -0.8686 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -1.8108 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 -2.3586 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 -3.5149 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -3.0507 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 0.1133 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 -0.8196 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 0.3019 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 5 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 24 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 12 7 1 0 21 16 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 2 40 1 0 3 41 1 6 4 42 1 0 5 43 1 6 6 44 1 0 6 45 1 0 8 46 1 0 9 47 1 0 10 48 1 0 11 49 1 0 12 50 1 0 13 51 1 0 16 52 1 1 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 24 60 1 6 25 61 1 0 28 62 1 0 28 63 1 0 30 64 1 0 30 65 1 0 30 66 1 0 31 67 1 6 32 68 1 0 33 69 1 1 34 70 1 0 34 71 1 0 34 72 1 0 35 73 1 0 35 74 1 0 35 75 1 0 M END PDB for NP0010260 (Actinoramide C)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 5.827 -1.934 -1.713 0.00 0.00 C+0 HETATM 2 C UNK 0 4.962 -1.283 -0.641 0.00 0.00 C+0 HETATM 3 C UNK 0 4.310 -0.039 -1.114 0.00 0.00 C+0 HETATM 4 O UNK 0 5.214 0.936 -1.528 0.00 0.00 O+0 HETATM 5 C UNK 0 3.309 0.473 -0.139 0.00 0.00 C+0 HETATM 6 C UNK 0 3.972 0.946 1.121 0.00 0.00 C+0 HETATM 7 C UNK 0 4.945 2.038 0.952 0.00 0.00 C+0 HETATM 8 C UNK 0 6.293 1.887 0.777 0.00 0.00 C+0 HETATM 9 C UNK 0 7.109 2.976 0.623 0.00 0.00 C+0 HETATM 10 C UNK 0 6.602 4.255 0.639 0.00 0.00 C+0 HETATM 11 C UNK 0 5.246 4.416 0.815 0.00 0.00 C+0 HETATM 12 C UNK 0 4.408 3.332 0.972 0.00 0.00 C+0 HETATM 13 N UNK 0 2.390 -0.586 0.244 0.00 0.00 N+0 HETATM 14 C UNK 0 1.025 -0.589 -0.105 0.00 0.00 C+0 HETATM 15 O UNK 0 0.576 0.358 -0.773 0.00 0.00 O+0 HETATM 16 C UNK 0 0.157 -1.679 0.309 0.00 0.00 C+0 HETATM 17 C UNK 0 0.624 -3.037 -0.153 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.315 -4.070 0.436 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.674 -3.862 -0.229 0.00 0.00 C+0 HETATM 20 N UNK 0 -1.743 -2.566 -0.871 0.00 0.00 N+0 HETATM 21 N UNK 0 -1.215 -1.529 -0.120 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.006 -0.401 0.185 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.469 0.506 0.875 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.388 -0.196 -0.229 0.00 0.00 C+0 HETATM 25 N UNK 0 -3.924 1.060 0.220 0.00 0.00 N+0 HETATM 26 C UNK 0 -4.478 2.042 -0.648 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.492 1.783 -1.863 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.007 3.302 -0.119 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.420 4.159 -1.108 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.471 4.637 -1.965 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.345 -1.289 0.039 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.524 -0.940 -0.683 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.793 -1.509 1.442 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.759 -2.722 1.437 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.631 -0.382 2.007 0.00 0.00 C+0 HETATM 36 H UNK 0 5.910 -3.005 -1.433 0.00 0.00 H+0 HETATM 37 H UNK 0 6.837 -1.494 -1.610 0.00 0.00 H+0 HETATM 38 H UNK 0 5.389 -1.787 -2.708 0.00 0.00 H+0 HETATM 39 H UNK 0 5.559 -1.134 0.256 0.00 0.00 H+0 HETATM 40 H UNK 0 4.148 -2.025 -0.388 0.00 0.00 H+0 HETATM 41 H UNK 0 3.740 -0.316 -2.054 0.00 0.00 H+0 HETATM 42 H UNK 0 6.054 0.454 -1.755 0.00 0.00 H+0 HETATM 43 H UNK 0 2.673 1.284 -0.601 0.00 0.00 H+0 HETATM 44 H UNK 0 4.549 0.073 1.525 0.00 0.00 H+0 HETATM 45 H UNK 0 3.221 1.175 1.921 0.00 0.00 H+0 HETATM 46 H UNK 0 6.705 0.894 0.765 0.00 0.00 H+0 HETATM 47 H UNK 0 8.192 2.878 0.481 0.00 0.00 H+0 HETATM 48 H UNK 0 7.273 5.120 0.514 0.00 0.00 H+0 HETATM 49 H UNK 0 4.861 5.443 0.825 0.00 0.00 H+0 HETATM 50 H UNK 0 3.356 3.505 1.106 0.00 0.00 H+0 HETATM 51 H UNK 0 2.753 -1.387 0.822 0.00 0.00 H+0 HETATM 52 H UNK 0 0.156 -1.706 1.429 0.00 0.00 H+0 HETATM 53 H UNK 0 0.674 -3.063 -1.249 0.00 0.00 H+0 HETATM 54 H UNK 0 1.634 -3.289 0.225 0.00 0.00 H+0 HETATM 55 H UNK 0 0.051 -5.108 0.205 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.457 -3.889 1.503 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.783 -4.623 -1.020 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.498 -4.021 0.491 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.231 -2.616 -1.774 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.350 -0.095 -1.367 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.887 1.266 1.240 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.948 3.060 0.476 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.285 3.800 0.578 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.714 5.185 -1.359 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.918 5.357 -2.718 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.999 3.836 -2.528 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.054 -2.257 -0.468 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.223 -0.869 -1.626 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.977 -1.811 2.121 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.754 -2.359 1.102 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.384 -3.515 0.782 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.882 -3.051 2.485 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.115 0.113 2.862 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.555 -0.820 2.501 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.035 0.302 1.252 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 39 40 CONECT 3 2 4 5 41 CONECT 4 3 42 CONECT 5 3 6 13 43 CONECT 6 5 7 44 45 CONECT 7 6 8 12 CONECT 8 7 9 46 CONECT 9 8 10 47 CONECT 10 9 11 48 CONECT 11 10 12 49 CONECT 12 11 7 50 CONECT 13 5 14 51 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 52 CONECT 17 16 18 53 54 CONECT 18 17 19 55 56 CONECT 19 18 20 57 58 CONECT 20 19 21 59 CONECT 21 20 22 16 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 31 60 CONECT 25 24 26 61 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 62 63 CONECT 29 28 30 CONECT 30 29 64 65 66 CONECT 31 24 32 33 67 CONECT 32 31 68 CONECT 33 31 34 35 69 CONECT 34 33 70 71 72 CONECT 35 33 73 74 75 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 2 CONECT 41 3 CONECT 42 4 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 13 CONECT 52 16 CONECT 53 17 CONECT 54 17 CONECT 55 18 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 24 CONECT 61 25 CONECT 62 28 CONECT 63 28 CONECT 64 30 CONECT 65 30 CONECT 66 30 CONECT 67 31 CONECT 68 32 CONECT 69 33 CONECT 70 34 CONECT 71 34 CONECT 72 34 CONECT 73 35 CONECT 74 35 CONECT 75 35 MASTER 0 0 0 0 0 0 0 0 75 0 152 0 END SMILES for NP0010260 (Actinoramide C)[H]O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(N([H])C([H])([H])C([H])([H])C1([H])[H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])OC([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0010260 (Actinoramide C)InChI=1S/C25H40N4O6/c1-5-20(30)18(14-17-10-7-6-8-11-17)27-24(33)19-12-9-13-26-29(19)25(34)22(23(32)16(2)3)28-21(31)15-35-4/h6-8,10-11,16,18-20,22-23,26,30,32H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)/t18-,19-,20-,22+,23+/m0/s1 3D Structure for NP0010260 (Actinoramide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C25H40N4O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 492.6170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 492.29479 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-N-[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinane-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-N-[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinane-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCNN1C(=O)[C@H](NC(=O)COC)[C@H](O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H40N4O6/c1-5-20(30)18(14-17-10-7-6-8-11-17)27-24(33)19-12-9-13-26-29(19)25(34)22(23(32)16(2)3)28-21(31)15-35-4/h6-8,10-11,16,18-20,22-23,26,30,32H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)/t18-,19-,20-,22+,23+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DPENGEYUBPGRBN-GHIJRLNRSA-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 | NPA010410 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28288933 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 54589927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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