Showing NP-Card for IT-143-B (NP0023350)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:26:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023350 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | IT-143-B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | IT-143B is also known as it-143-b. IT-143-B is found in Streptomyces sp. It was first documented in 1996 (PMID: 8968401). Based on a literature review very few articles have been published on IT-143B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023350 (IT-143-B)Mrv1652306242105413D 74 74 0 0 0 0 999 V2000 9.5654 1.3981 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 0.4335 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6629 -0.0106 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 1.1702 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 -0.4765 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 -1.4962 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3201 -2.0235 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -1.8106 -0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5401 -1.1594 -2.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -1.4178 -0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7552 -2.2642 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -1.3146 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.0867 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 1.0518 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 0.0022 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 1.1820 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.5290 -2.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4724 2.0142 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 3.1236 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.4498 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 1.8926 0.0315 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6360 0.7406 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8782 0.8793 -0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7633 -0.1312 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0607 0.0068 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0863 0.6155 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4480 -1.3331 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3173 -2.3805 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2330 -2.6708 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1540 -1.4624 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -2.5229 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 -0.3999 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -0.6327 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8360 1.0242 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0875 2.4070 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5530 1.6135 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 -0.1838 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 2.0274 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 0.9513 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.7105 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -0.1779 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -1.2525 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 -2.6406 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 -2.7462 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.9352 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 -0.1950 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -0.3300 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -2.0018 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -2.3080 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 -3.3275 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -2.1621 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 1.2922 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.9755 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 0.8836 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -0.8039 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 2.0079 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 0.7068 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.3480 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 4.0441 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 3.3621 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 2.9394 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 0.6261 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 2.7748 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 2.0462 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1542 1.7502 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6724 0.7413 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9516 -0.0696 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3406 1.5896 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9690 -3.3989 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8654 -1.8137 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7966 -3.1920 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 -1.4570 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -1.0043 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 0.2830 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 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 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 22 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 9 46 1 0 0 0 0 10 47 1 1 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 23 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 M END 3D MOL for NP0023350 (IT-143-B)RDKit 3D 74 74 0 0 0 0 0 0 0 0999 V2000 9.5654 1.3981 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 0.4335 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6629 -0.0106 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 1.1702 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 -0.4765 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 -1.4962 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3201 -2.0235 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -1.8106 -0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5401 -1.1594 -2.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -1.4178 -0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7552 -2.2642 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -1.3146 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.0867 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 1.0518 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 0.0022 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 1.1820 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.5290 -2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 2.0142 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 3.1236 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.4498 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 1.8926 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 0.7406 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8782 0.8793 -0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7633 -0.1312 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0607 0.0068 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0863 0.6155 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4480 -1.3331 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3173 -2.3805 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2330 -2.6708 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1540 -1.4624 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -2.5229 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 -0.3999 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -0.6327 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8360 1.0242 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0875 2.4070 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5530 1.6135 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 -0.1838 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 2.0274 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 0.9513 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.7105 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -0.1779 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -1.2525 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 -2.6406 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 -2.7462 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.9352 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 -0.1950 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -0.3300 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -2.0018 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -2.3080 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 -3.3275 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -2.1621 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 1.2922 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.9755 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 0.8836 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -0.8039 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 2.0079 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 0.7068 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.3480 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 4.0441 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 3.3621 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 2.9394 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 0.6261 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 2.7748 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 2.0462 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1542 1.7502 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6724 0.7413 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9516 -0.0696 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3406 1.5896 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9690 -3.3989 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8654 -1.8137 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7966 -3.1920 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 -1.4570 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -1.0043 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 0.2830 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 2 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 22 2 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 4 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 7 42 1 0 7 43 1 0 7 44 1 0 8 45 1 6 9 46 1 0 10 47 1 1 11 48 1 0 11 49 1 0 11 50 1 0 12 51 1 0 14 52 1 0 14 53 1 0 14 54 1 0 15 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 23 65 1 0 26 66 1 0 26 67 1 0 26 68 1 0 29 69 1 0 29 70 1 0 29 71 1 0 33 72 1 0 33 73 1 0 33 74 1 0 M END 3D SDF for NP0023350 (IT-143-B)Mrv1652306242105413D 74 74 0 0 0 0 999 V2000 9.5654 1.3981 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 0.4335 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6629 -0.0106 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 1.1702 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 -0.4765 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 -1.4962 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3201 -2.0235 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -1.8106 -0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5401 -1.1594 -2.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -1.4178 -0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7552 -2.2642 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -1.3146 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.0867 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 1.0518 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 0.0022 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 1.1820 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.5290 -2.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4724 2.0142 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 3.1236 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.4498 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 1.8926 0.0315 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6360 0.7406 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8782 0.8793 -0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7633 -0.1312 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0607 0.0068 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0863 0.6155 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4480 -1.3331 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3173 -2.3805 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2330 -2.6708 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1540 -1.4624 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -2.5229 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 -0.3999 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -0.6327 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8360 1.0242 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0875 2.4070 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5530 1.6135 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 -0.1838 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 2.0274 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 0.9513 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.7105 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -0.1779 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -1.2525 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 -2.6406 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 -2.7462 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.9352 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 -0.1950 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -0.3300 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -2.0018 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -2.3080 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 -3.3275 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -2.1621 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 1.2922 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.9755 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 0.8836 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -0.8039 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 2.0079 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 0.7068 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.3480 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 4.0441 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 3.3621 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 2.9394 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 0.6261 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 2.7748 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 2.0462 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1542 1.7502 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6724 0.7413 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9516 -0.0696 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3406 1.5896 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9690 -3.3989 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8654 -1.8137 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7966 -3.1920 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 -1.4570 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -1.0043 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 0.2830 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 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 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 22 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 9 46 1 0 0 0 0 10 47 1 1 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 23 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 M END > <DATABASE_ID> NP0023350 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C(=C(/[H])\C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])C(=C(/[H])C([H])([H])C1=C(C(=O)C(OC([H])([H])[H])=C(OC([H])([H])[H])N1[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H41NO4/c1-10-18(2)16-21(5)25(30)22(6)17-20(4)13-11-12-19(3)14-15-24-23(7)26(31)27(32-8)28(29-24)33-9/h10-11,13-14,16-17,22,25,30H,12,15H2,1-9H3,(H,29,31)/b13-11+,18-10+,19-14+,20-17+,21-16+/t22-,25+/m1/s1 > <INCHI_KEY> QDBZGOIMALIBKV-JXOBDNEFSA-N > <FORMULA> C28H41NO4 > <MOLECULAR_WEIGHT> 455.639 > <EXACT_MASS> 455.303558804 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 55.71197238107072 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-dihydropyridin-4-one > <ALOGPS_LOGP> 5.24 > <JCHEM_LOGP> 5.586100450666665 > <ALOGPS_LOGS> -5.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.92119505926721 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.35177284195556 > <JCHEM_PKA_STRONGEST_BASIC> -1.08355909501502 > <JCHEM_POLAR_SURFACE_AREA> 67.78999999999999 > <JCHEM_REFRACTIVITY> 153.576 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.50e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaen-1-yl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023350 (IT-143-B)RDKit 3D 74 74 0 0 0 0 0 0 0 0999 V2000 9.5654 1.3981 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 0.4335 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6629 -0.0106 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 1.1702 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 -0.4765 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 -1.4962 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3201 -2.0235 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -1.8106 -0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5401 -1.1594 -2.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -1.4178 -0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7552 -2.2642 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -1.3146 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.0867 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 1.0518 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 0.0022 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 1.1820 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.5290 -2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 2.0142 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 3.1236 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.4498 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 1.8926 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 0.7406 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8782 0.8793 -0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7633 -0.1312 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0607 0.0068 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0863 0.6155 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4480 -1.3331 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3173 -2.3805 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2330 -2.6708 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1540 -1.4624 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -2.5229 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 -0.3999 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -0.6327 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8360 1.0242 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0875 2.4070 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5530 1.6135 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 -0.1838 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 2.0274 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 0.9513 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.7105 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -0.1779 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -1.2525 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 -2.6406 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 -2.7462 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.9352 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 -0.1950 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -0.3300 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -2.0018 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -2.3080 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 -3.3275 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -2.1621 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 1.2922 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.9755 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 0.8836 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -0.8039 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 2.0079 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 0.7068 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.3480 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 4.0441 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 3.3621 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 2.9394 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 0.6261 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 2.7748 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 2.0462 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1542 1.7502 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6724 0.7413 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9516 -0.0696 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3406 1.5896 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9690 -3.3989 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8654 -1.8137 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7966 -3.1920 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 -1.4570 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -1.0043 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 0.2830 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 2 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 22 2 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 4 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 7 42 1 0 7 43 1 0 7 44 1 0 8 45 1 6 9 46 1 0 10 47 1 1 11 48 1 0 11 49 1 0 11 50 1 0 12 51 1 0 14 52 1 0 14 53 1 0 14 54 1 0 15 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 23 65 1 0 26 66 1 0 26 67 1 0 26 68 1 0 29 69 1 0 29 70 1 0 29 71 1 0 33 72 1 0 33 73 1 0 33 74 1 0 M END PDB for NP0023350 (IT-143-B)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 9.565 1.398 1.456 0.00 0.00 C+0 HETATM 2 C UNK 0 8.857 0.434 0.669 0.00 0.00 C+0 HETATM 3 C UNK 0 7.663 -0.011 0.514 0.00 0.00 C+0 HETATM 4 C UNK 0 7.112 1.170 1.814 0.00 0.00 C+0 HETATM 5 C UNK 0 6.410 -0.477 0.352 0.00 0.00 C+0 HETATM 6 C UNK 0 6.155 -1.496 -0.556 0.00 0.00 C+0 HETATM 7 C UNK 0 7.320 -2.023 -1.275 0.00 0.00 C+0 HETATM 8 C UNK 0 4.783 -1.811 -0.979 0.00 0.00 C+0 HETATM 9 O UNK 0 4.540 -1.159 -2.192 0.00 0.00 O+0 HETATM 10 C UNK 0 3.686 -1.418 -0.028 0.00 0.00 C+0 HETATM 11 C UNK 0 3.755 -2.264 1.203 0.00 0.00 C+0 HETATM 12 C UNK 0 2.349 -1.315 -0.616 0.00 0.00 C+0 HETATM 13 C UNK 0 1.740 -0.087 -0.666 0.00 0.00 C+0 HETATM 14 C UNK 0 2.468 1.052 -0.105 0.00 0.00 C+0 HETATM 15 C UNK 0 0.427 0.002 -1.345 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.192 1.182 -1.397 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.457 1.529 -2.001 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.472 2.014 -1.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.107 3.124 -0.113 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.657 1.450 -0.935 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.658 1.893 0.032 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.636 0.741 0.172 0.00 0.00 C+0 HETATM 23 N UNK 0 -6.878 0.879 -0.334 0.00 0.00 N+0 HETATM 24 C UNK 0 -7.763 -0.131 -0.244 0.00 0.00 C+0 HETATM 25 O UNK 0 -9.061 0.007 -0.757 0.00 0.00 O+0 HETATM 26 C UNK 0 -10.086 0.616 0.027 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.448 -1.333 0.355 0.00 0.00 C+0 HETATM 28 O UNK 0 -8.317 -2.381 0.456 0.00 0.00 O+0 HETATM 29 C UNK 0 -9.233 -2.671 1.459 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.154 -1.462 0.880 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.828 -2.523 1.430 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.264 -0.400 0.772 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.916 -0.633 1.366 0.00 0.00 C+0 HETATM 34 H UNK 0 9.836 1.024 2.480 0.00 0.00 H+0 HETATM 35 H UNK 0 9.088 2.407 1.574 0.00 0.00 H+0 HETATM 36 H UNK 0 10.553 1.613 0.939 0.00 0.00 H+0 HETATM 37 H UNK 0 9.496 -0.184 -0.110 0.00 0.00 H+0 HETATM 38 H UNK 0 7.192 2.027 1.211 0.00 0.00 H+0 HETATM 39 H UNK 0 7.840 0.951 2.536 0.00 0.00 H+0 HETATM 40 H UNK 0 6.167 0.711 1.978 0.00 0.00 H+0 HETATM 41 H UNK 0 5.494 -0.178 0.836 0.00 0.00 H+0 HETATM 42 H UNK 0 7.961 -1.252 -1.754 0.00 0.00 H+0 HETATM 43 H UNK 0 7.902 -2.641 -0.526 0.00 0.00 H+0 HETATM 44 H UNK 0 7.041 -2.746 -2.058 0.00 0.00 H+0 HETATM 45 H UNK 0 4.779 -2.935 -1.152 0.00 0.00 H+0 HETATM 46 H UNK 0 4.736 -0.195 -2.082 0.00 0.00 H+0 HETATM 47 H UNK 0 3.921 -0.330 0.296 0.00 0.00 H+0 HETATM 48 H UNK 0 2.984 -2.002 1.977 0.00 0.00 H+0 HETATM 49 H UNK 0 4.783 -2.308 1.628 0.00 0.00 H+0 HETATM 50 H UNK 0 3.526 -3.328 0.892 0.00 0.00 H+0 HETATM 51 H UNK 0 1.822 -2.162 -1.021 0.00 0.00 H+0 HETATM 52 H UNK 0 3.403 1.292 -0.679 0.00 0.00 H+0 HETATM 53 H UNK 0 1.865 1.976 -0.079 0.00 0.00 H+0 HETATM 54 H UNK 0 2.695 0.884 1.002 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.086 -0.804 -1.807 0.00 0.00 H+0 HETATM 56 H UNK 0 0.345 2.008 -0.901 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.925 0.707 -2.592 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.304 2.348 -2.773 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.005 4.044 -0.746 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.841 3.362 0.680 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.090 2.939 0.313 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.892 0.626 -1.639 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.211 2.775 -0.322 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.288 2.046 1.047 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.154 1.750 -0.799 0.00 0.00 H+0 HETATM 66 H UNK 0 -9.672 0.741 1.056 0.00 0.00 H+0 HETATM 67 H UNK 0 -10.952 -0.070 0.128 0.00 0.00 H+0 HETATM 68 H UNK 0 -10.341 1.590 -0.430 0.00 0.00 H+0 HETATM 69 H UNK 0 -9.969 -3.399 1.013 0.00 0.00 H+0 HETATM 70 H UNK 0 -9.865 -1.814 1.790 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.797 -3.192 2.327 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.440 -1.457 0.777 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.965 -1.004 2.391 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.334 0.283 1.208 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 37 CONECT 3 2 4 5 CONECT 4 3 38 39 40 CONECT 5 3 6 41 CONECT 6 5 7 8 CONECT 7 6 42 43 44 CONECT 8 6 9 10 45 CONECT 9 8 46 CONECT 10 8 11 12 47 CONECT 11 10 48 49 50 CONECT 12 10 13 51 CONECT 13 12 14 15 CONECT 14 13 52 53 54 CONECT 15 13 16 55 CONECT 16 15 17 56 CONECT 17 16 18 57 58 CONECT 18 17 19 20 CONECT 19 18 59 60 61 CONECT 20 18 21 62 CONECT 21 20 22 63 64 CONECT 22 21 23 32 CONECT 23 22 24 65 CONECT 24 23 25 27 CONECT 25 24 26 CONECT 26 25 66 67 68 CONECT 27 24 28 30 CONECT 28 27 29 CONECT 29 28 69 70 71 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 22 CONECT 33 32 72 73 74 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 4 CONECT 39 4 CONECT 40 4 CONECT 41 5 CONECT 42 7 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 11 CONECT 49 11 CONECT 50 11 CONECT 51 12 CONECT 52 14 CONECT 53 14 CONECT 54 14 CONECT 55 15 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 19 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 21 CONECT 64 21 CONECT 65 23 CONECT 66 26 CONECT 67 26 CONECT 68 26 CONECT 69 29 CONECT 70 29 CONECT 71 29 CONECT 72 33 CONECT 73 33 CONECT 74 33 MASTER 0 0 0 0 0 0 0 0 74 0 148 0 END SMILES for NP0023350 (IT-143-B)[H]O[C@@]([H])(C(=C(/[H])\C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])C(=C(/[H])C([H])([H])C1=C(C(=O)C(OC([H])([H])[H])=C(OC([H])([H])[H])N1[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H] INCHI for NP0023350 (IT-143-B)InChI=1S/C28H41NO4/c1-10-18(2)16-21(5)25(30)22(6)17-20(4)13-11-12-19(3)14-15-24-23(7)26(31)27(32-8)28(29-24)33-9/h10-11,13-14,16-17,22,25,30H,12,15H2,1-9H3,(H,29,31)/b13-11+,18-10+,19-14+,20-17+,21-16+/t22-,25+/m1/s1 3D Structure for NP0023350 (IT-143-B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C28H41NO4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 455.6390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 455.30356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-dihydropyridin-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaen-1-yl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(OC)C(=O)C(C)=C(C\C=C(/C)C\C=C\C(\C)=C\C(C)C(O)C(\C)=C\C(\C)=C\C)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H41NO4/c1-10-18(2)16-21(5)25(30)22(6)17-20(4)13-11-12-19(3)14-15-24-23(7)26(31)27(32-8)28(29-24)33-9/h10-11,13-14,16-17,22,25,30H,12,15H2,1-9H3,(H,29,31)/b13-11+,18-10+,19-14+,20-17+,21-16+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QDBZGOIMALIBKV-JXOBDNEFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA017675 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8001011 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9825264 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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