Showing NP-Card for (+)naseseazine A (NP0010269)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:50:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:05:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)naseseazine A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)naseseazine A 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 (+)naseseazine A (PMID: 21875056) (PMID: 26389440) (PMID: 26598794) (PMID: 23540731). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010269 ((+)naseseazine A)Mrv1652306242107363D 70 77 0 0 0 0 999 V2000 -7.4467 0.7660 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 1.0291 2.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9802 2.3219 2.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 2.4279 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 3.4584 1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 1.3528 2.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4867 1.3529 1.0993 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4913 -0.0240 0.4957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1654 -0.5271 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.2262 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -0.2259 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.4379 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -2.1197 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -1.7232 -1.4694 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8194 -0.9625 -0.7135 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3472 0.2770 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 1.0590 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9244 1.9290 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 0.7888 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5512 2.0659 0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1742 2.2779 -0.8788 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0812 0.9554 -1.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9374 0.3125 -1.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -0.6399 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -1.2186 -2.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -3.3211 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -3.3309 0.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -2.1935 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -1.7253 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -0.0712 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 0.7591 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.4344 -2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 -0.7081 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 -1.5130 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 -1.2204 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -1.9115 0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -0.8480 1.4832 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2669 0.0376 1.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 -0.0860 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 -1.2060 2.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5084 1.0354 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3693 -0.3014 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0183 1.3760 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 0.9783 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 3.1713 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 1.4848 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 2.0694 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.5659 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 1.1802 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 0.3687 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -2.6798 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -1.2395 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -1.5707 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 0.7237 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 0.0334 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 2.0271 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 2.8978 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5832 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6683 3.1027 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 0.3383 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 1.0714 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -4.0712 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -4.1211 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -2.3483 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.6655 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 1.1073 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 -0.9450 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 -2.4184 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -2.9145 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 -1.2696 2.2993 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 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 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 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 13 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 8 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 2 1 0 0 0 0 38 6 1 0 0 0 0 37 8 1 0 0 0 0 29 9 1 0 0 0 0 35 30 1 0 0 0 0 28 12 1 0 0 0 0 24 15 1 0 0 0 0 23 19 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 1 0 0 0 3 45 1 0 0 0 0 6 46 1 1 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 1 0 0 0 16 54 1 0 0 0 0 19 55 1 1 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 29 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 1 0 0 0 M END 3D MOL for NP0010269 ((+)naseseazine A)RDKit 3D 70 77 0 0 0 0 0 0 0 0999 V2000 -7.4467 0.7660 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 1.0291 2.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9802 2.3219 2.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 2.4279 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 3.4584 1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 1.3528 2.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4867 1.3529 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -0.0240 0.4957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1654 -0.5271 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.2262 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -0.2259 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.4379 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -2.1197 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -1.7232 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -0.9625 -0.7135 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3472 0.2770 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 1.0590 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9244 1.9290 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 0.7888 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5512 2.0659 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1742 2.2779 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0812 0.9554 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 0.3125 -1.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -0.6399 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -1.2186 -2.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -3.3211 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -3.3309 0.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -2.1935 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -1.7253 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -0.0712 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 0.7591 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.4344 -2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 -0.7081 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 -1.5130 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 -1.2204 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -1.9115 0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -0.8480 1.4832 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2669 0.0376 1.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 -0.0860 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 -1.2060 2.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5084 1.0354 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3693 -0.3014 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0183 1.3760 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 0.9783 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 3.1713 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 1.4848 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 2.0694 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.5659 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 1.1802 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 0.3687 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -2.6798 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -1.2395 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -1.5707 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 0.7237 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 0.0334 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 2.0271 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 2.8978 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5832 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6683 3.1027 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 0.3383 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 1.0714 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -4.0712 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -4.1211 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -2.3483 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.6655 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 1.1073 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 -0.9450 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 -2.4184 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -2.9145 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 -1.2696 2.2993 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 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 13 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 8 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 2 1 0 38 6 1 0 37 8 1 0 29 9 1 0 35 30 1 0 28 12 1 0 24 15 1 0 23 19 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 1 3 45 1 0 6 46 1 1 7 47 1 0 7 48 1 0 10 49 1 0 11 50 1 0 14 51 1 0 14 52 1 0 15 53 1 1 16 54 1 0 19 55 1 1 20 56 1 0 20 57 1 0 21 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 26 62 1 0 27 63 1 0 29 64 1 0 31 65 1 0 32 66 1 0 33 67 1 0 34 68 1 0 36 69 1 0 37 70 1 1 M END 3D SDF for NP0010269 ((+)naseseazine A)Mrv1652306242107363D 70 77 0 0 0 0 999 V2000 -7.4467 0.7660 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 1.0291 2.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9802 2.3219 2.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 2.4279 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 3.4584 1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 1.3528 2.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4867 1.3529 1.0993 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4913 -0.0240 0.4957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1654 -0.5271 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.2262 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -0.2259 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.4379 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -2.1197 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -1.7232 -1.4694 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8194 -0.9625 -0.7135 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3472 0.2770 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 1.0590 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9244 1.9290 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 0.7888 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5512 2.0659 0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1742 2.2779 -0.8788 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0812 0.9554 -1.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9374 0.3125 -1.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -0.6399 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -1.2186 -2.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -3.3211 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -3.3309 0.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -2.1935 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -1.7253 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -0.0712 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 0.7591 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.4344 -2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 -0.7081 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 -1.5130 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 -1.2204 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -1.9115 0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -0.8480 1.4832 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2669 0.0376 1.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 -0.0860 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 -1.2060 2.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5084 1.0354 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3693 -0.3014 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0183 1.3760 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 0.9783 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 3.1713 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 1.4848 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 2.0694 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.5659 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 1.1802 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 0.3687 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -2.6798 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -1.2395 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -1.5707 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 0.7237 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 0.0334 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 2.0271 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 2.8978 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5832 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6683 3.1027 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 0.3383 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 1.0714 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -4.0712 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -4.1211 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -2.3483 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.6655 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 1.1073 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 -0.9450 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 -2.4184 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -2.9145 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 -1.2696 2.2993 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 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 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 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 13 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 8 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 2 1 0 0 0 0 38 6 1 0 0 0 0 37 8 1 0 0 0 0 29 9 1 0 0 0 0 35 30 1 0 0 0 0 28 12 1 0 0 0 0 24 15 1 0 0 0 0 23 19 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 1 0 0 0 3 45 1 0 0 0 0 6 46 1 1 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 1 0 0 0 16 54 1 0 0 0 0 19 55 1 1 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 29 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 1 0 0 0 M END > <DATABASE_ID> NP0010269 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C([H])=C(C2=C([H])C([H])=C(C([H])=C12)[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@]1([H])N1C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C2([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H30N6O4/c1-15-27(39)36-24(26(38)32-15)13-30(19-5-2-3-6-20(19)34-29(30)36)17-8-9-18-16(14-31-21(18)12-17)11-22-28(40)35-10-4-7-23(35)25(37)33-22/h2-3,5-6,8-9,12,14-15,22-24,29,31,34H,4,7,10-11,13H2,1H3,(H,32,38)(H,33,37)/t15-,22-,23-,24-,29+,30-/m0/s1 > <INCHI_KEY> HHZBEUGFDCLKRI-UGSLTSCMSA-N > <FORMULA> C30H30N6O4 > <MOLECULAR_WEIGHT> 538.608 > <EXACT_MASS> 538.23285347 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 57.39537838819395 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,4S,7S,9S)-9-(3-{[(3S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-3-yl]methyl}-1H-indol-6-yl)-4-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione > <ALOGPS_LOGP> 2.26 > <JCHEM_LOGP> 0.8188105866666672 > <ALOGPS_LOGS> -3.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.510019295038367 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.873355972213659 > <JCHEM_PKA_STRONGEST_BASIC> 1.7337182565970337 > <JCHEM_POLAR_SURFACE_AREA> 126.64000000000001 > <JCHEM_REFRACTIVITY> 156.7318 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.76e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4S,7S,9S)-9-(3-{[(3S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl}-1H-indol-6-yl)-4-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010269 ((+)naseseazine A)RDKit 3D 70 77 0 0 0 0 0 0 0 0999 V2000 -7.4467 0.7660 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 1.0291 2.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9802 2.3219 2.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 2.4279 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 3.4584 1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 1.3528 2.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4867 1.3529 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -0.0240 0.4957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1654 -0.5271 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.2262 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -0.2259 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.4379 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -2.1197 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -1.7232 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -0.9625 -0.7135 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3472 0.2770 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 1.0590 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9244 1.9290 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 0.7888 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5512 2.0659 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1742 2.2779 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0812 0.9554 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 0.3125 -1.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -0.6399 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -1.2186 -2.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -3.3211 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -3.3309 0.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -2.1935 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -1.7253 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -0.0712 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 0.7591 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.4344 -2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 -0.7081 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 -1.5130 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 -1.2204 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -1.9115 0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -0.8480 1.4832 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2669 0.0376 1.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 -0.0860 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 -1.2060 2.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5084 1.0354 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3693 -0.3014 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0183 1.3760 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 0.9783 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 3.1713 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 1.4848 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 2.0694 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.5659 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 1.1802 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 0.3687 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -2.6798 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -1.2395 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -1.5707 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 0.7237 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 0.0334 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 2.0271 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 2.8978 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5832 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6683 3.1027 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 0.3383 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 1.0714 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -4.0712 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -4.1211 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -2.3483 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.6655 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 1.1073 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 -0.9450 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 -2.4184 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -2.9145 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 -1.2696 2.2993 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 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 13 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 8 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 2 1 0 38 6 1 0 37 8 1 0 29 9 1 0 35 30 1 0 28 12 1 0 24 15 1 0 23 19 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 1 3 45 1 0 6 46 1 1 7 47 1 0 7 48 1 0 10 49 1 0 11 50 1 0 14 51 1 0 14 52 1 0 15 53 1 1 16 54 1 0 19 55 1 1 20 56 1 0 20 57 1 0 21 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 26 62 1 0 27 63 1 0 29 64 1 0 31 65 1 0 32 66 1 0 33 67 1 0 34 68 1 0 36 69 1 0 37 70 1 1 M END PDB for NP0010269 ((+)naseseazine A)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 -7.447 0.766 1.016 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.601 1.029 2.254 0.00 0.00 C+0 HETATM 3 N UNK 0 -5.980 2.322 2.180 0.00 0.00 N+0 HETATM 4 C UNK 0 -4.636 2.428 1.760 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.255 3.458 1.157 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.672 1.353 2.015 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.487 1.353 1.099 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.491 -0.024 0.496 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.165 -0.527 0.156 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.333 0.226 -0.646 0.00 0.00 C+0 HETATM 11 C UNK 0 0.926 -0.226 -0.985 0.00 0.00 C+0 HETATM 12 C UNK 0 1.423 -1.438 -0.550 0.00 0.00 C+0 HETATM 13 C UNK 0 2.596 -2.120 -0.745 0.00 0.00 C+0 HETATM 14 C UNK 0 3.808 -1.723 -1.469 0.00 0.00 C+0 HETATM 15 C UNK 0 4.819 -0.963 -0.714 0.00 0.00 C+0 HETATM 16 N UNK 0 4.347 0.277 -0.191 0.00 0.00 N+0 HETATM 17 C UNK 0 5.307 1.059 0.584 0.00 0.00 C+0 HETATM 18 O UNK 0 4.924 1.929 1.404 0.00 0.00 O+0 HETATM 19 C UNK 0 6.761 0.789 0.369 0.00 0.00 C+0 HETATM 20 C UNK 0 7.551 2.066 0.465 0.00 0.00 C+0 HETATM 21 C UNK 0 8.174 2.278 -0.879 0.00 0.00 C+0 HETATM 22 C UNK 0 8.081 0.955 -1.600 0.00 0.00 C+0 HETATM 23 N UNK 0 6.937 0.313 -1.012 0.00 0.00 N+0 HETATM 24 C UNK 0 6.027 -0.640 -1.535 0.00 0.00 C+0 HETATM 25 O UNK 0 6.175 -1.219 -2.630 0.00 0.00 O+0 HETATM 26 C UNK 0 2.451 -3.321 -0.035 0.00 0.00 C+0 HETATM 27 N UNK 0 1.242 -3.331 0.547 0.00 0.00 N+0 HETATM 28 C UNK 0 0.587 -2.193 0.253 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.677 -1.725 0.586 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.383 -0.071 -0.707 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.556 0.759 -1.806 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.481 0.434 -2.778 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.250 -0.708 -2.686 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.055 -1.513 -1.583 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.136 -1.220 -0.586 0.00 0.00 C+0 HETATM 36 N UNK 0 -3.781 -1.912 0.628 0.00 0.00 N+0 HETATM 37 C UNK 0 -3.240 -0.848 1.483 0.00 0.00 C+0 HETATM 38 N UNK 0 -4.267 0.038 1.959 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.628 -0.086 2.357 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.007 -1.206 2.817 0.00 0.00 O+0 HETATM 41 H UNK 0 -8.508 1.035 1.190 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.369 -0.301 0.726 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.018 1.376 0.185 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.259 0.978 3.172 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.529 3.171 2.437 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.313 1.485 3.072 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.715 2.069 0.268 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.527 1.566 1.596 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.673 1.180 -1.012 0.00 0.00 H+0 HETATM 50 H UNK 0 1.568 0.369 -1.626 0.00 0.00 H+0 HETATM 51 H UNK 0 4.321 -2.680 -1.818 0.00 0.00 H+0 HETATM 52 H UNK 0 3.521 -1.240 -2.439 0.00 0.00 H+0 HETATM 53 H UNK 0 5.141 -1.571 0.182 0.00 0.00 H+0 HETATM 54 H UNK 0 3.433 0.724 -0.268 0.00 0.00 H+0 HETATM 55 H UNK 0 7.130 0.033 1.094 0.00 0.00 H+0 HETATM 56 H UNK 0 8.313 2.027 1.289 0.00 0.00 H+0 HETATM 57 H UNK 0 6.857 2.898 0.702 0.00 0.00 H+0 HETATM 58 H UNK 0 9.238 2.583 -0.734 0.00 0.00 H+0 HETATM 59 H UNK 0 7.668 3.103 -1.396 0.00 0.00 H+0 HETATM 60 H UNK 0 8.979 0.338 -1.337 0.00 0.00 H+0 HETATM 61 H UNK 0 7.984 1.071 -2.701 0.00 0.00 H+0 HETATM 62 H UNK 0 3.230 -4.071 -0.008 0.00 0.00 H+0 HETATM 63 H UNK 0 0.898 -4.121 1.134 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.286 -2.348 1.211 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.941 1.666 -1.869 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.598 1.107 -3.636 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.976 -0.945 -3.471 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.663 -2.418 -1.509 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.894 -2.914 0.814 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.622 -1.270 2.299 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 39 44 CONECT 3 2 4 45 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 38 46 CONECT 7 6 8 47 48 CONECT 8 7 9 30 37 CONECT 9 8 10 29 CONECT 10 9 11 49 CONECT 11 10 12 50 CONECT 12 11 13 28 CONECT 13 12 14 26 CONECT 14 13 15 51 52 CONECT 15 14 16 24 53 CONECT 16 15 17 54 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 23 55 CONECT 20 19 21 56 57 CONECT 21 20 22 58 59 CONECT 22 21 23 60 61 CONECT 23 22 24 19 CONECT 24 23 25 15 CONECT 25 24 CONECT 26 13 27 62 CONECT 27 26 28 63 CONECT 28 27 29 12 CONECT 29 28 9 64 CONECT 30 8 31 35 CONECT 31 30 32 65 CONECT 32 31 33 66 CONECT 33 32 34 67 CONECT 34 33 35 68 CONECT 35 34 36 30 CONECT 36 35 37 69 CONECT 37 36 38 8 70 CONECT 38 37 39 6 CONECT 39 38 40 2 CONECT 40 39 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 3 CONECT 46 6 CONECT 47 7 CONECT 48 7 CONECT 49 10 CONECT 50 11 CONECT 51 14 CONECT 52 14 CONECT 53 15 CONECT 54 16 CONECT 55 19 CONECT 56 20 CONECT 57 20 CONECT 58 21 CONECT 59 21 CONECT 60 22 CONECT 61 22 CONECT 62 26 CONECT 63 27 CONECT 64 29 CONECT 65 31 CONECT 66 32 CONECT 67 33 CONECT 68 34 CONECT 69 36 CONECT 70 37 MASTER 0 0 0 0 0 0 0 0 70 0 154 0 END SMILES for NP0010269 ((+)naseseazine A)[H]N1C([H])=C(C2=C([H])C([H])=C(C([H])=C12)[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@]1([H])N1C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C2([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0010269 ((+)naseseazine A)InChI=1S/C30H30N6O4/c1-15-27(39)36-24(26(38)32-15)13-30(19-5-2-3-6-20(19)34-29(30)36)17-8-9-18-16(14-31-21(18)12-17)11-22-28(40)35-10-4-7-23(35)25(37)33-22/h2-3,5-6,8-9,12,14-15,22-24,29,31,34H,4,7,10-11,13H2,1H3,(H,32,38)(H,33,37)/t15-,22-,23-,24-,29+,30-/m0/s1 3D Structure for NP0010269 ((+)naseseazine A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H30N6O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 538.6080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 538.23285 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4S,7S,9S)-9-(3-{[(3S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-3-yl]methyl}-1H-indol-6-yl)-4-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4S,7S,9S)-9-(3-{[(3S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl}-1H-indol-6-yl)-4-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@H](NC4=CC=CC=C34)N2C1=O)C1=CC2=C(C=C1)C(C[C@@H]1NC(=O)[C@@H]3CCCN3C1=O)=CN2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H30N6O4/c1-15-27(39)36-24(26(38)32-15)13-30(19-5-2-3-6-20(19)34-29(30)36)17-8-9-18-16(14-31-21(18)12-17)11-22-28(40)35-10-4-7-23(35)25(37)33-22/h2-3,5-6,8-9,12,14-15,22-24,29,31,34H,4,7,10-11,13H2,1H3,(H,32,38)(H,33,37)/t15-,22-,23-,24-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HHZBEUGFDCLKRI-UGSLTSCMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007920 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 26233605 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 56593993 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|