Showing NP-Card for Actinoramide B (NP0010259)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:50:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:05:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Actinoramide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Actinoramide B is found in Streptomyces sp. It was first documented in 2011 (PMID: 21857753). Based on a literature review very few articles have been published on (2S,3S,4S)-N-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-hydroxy-4-({hydroxy[(3S)-2-[(2R,3R)-3-hydroxy-2-[(1-hydroxy-2-methoxyethylidene)amino]-4-methylpentanoyl]-1,2-diazinan-3-yl]methylidene}amino)-2-methyl-5-phenylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010259 (Actinoramide B)Mrv1652307012121313D 95 97 0 0 0 0 999 V2000 7.2799 1.2854 4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2179 2.0148 3.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 1.9876 2.6186 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7660 0.6801 2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -0.3208 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 0.5409 0.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3392 -0.7270 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9239 -0.7337 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -0.3495 0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -1.0862 -1.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -1.3782 -2.8438 N 0 0 1 0 0 0 0 0 0 0 0 0 3.6550 -2.1061 -3.8908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5941 -3.0914 -3.5332 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8359 -2.7579 -2.3047 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9924 -1.2190 -2.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9096 -0.7269 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.7196 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -0.1894 -1.9531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 0.3207 -1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3937 1.8121 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3623 2.6860 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 2.8418 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 3.7150 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 4.4651 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 4.3249 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 3.4494 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 -0.3896 -1.6226 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0583 -1.7968 -1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 -0.6920 -0.7328 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8544 -1.3091 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 0.0854 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 0.7706 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 0.0944 0.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 0.8680 1.9022 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1094 1.8245 1.4932 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3653 0.9762 1.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1101 0.0973 2.6804 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1221 -0.5742 3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5420 -0.3989 3.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7893 -1.3311 4.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7052 0.0158 2.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -0.6769 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 -1.2817 -0.9997 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8260 -2.5502 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 -1.6118 -0.3714 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3453 -0.4305 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -2.7549 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2585 1.6615 3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4141 1.4556 5.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1368 0.2202 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 2.7901 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 2.2954 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 1.4027 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -1.4522 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -0.3968 -3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -1.4051 -4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -2.6440 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -4.0757 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -3.2804 -4.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 -3.2784 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -2.9061 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -0.8368 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -0.1130 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 0.2322 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 1.8663 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 2.1521 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 2.2818 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 3.8463 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 5.1644 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 4.9144 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 3.3687 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -0.1391 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -2.2568 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -1.7211 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 -1.4014 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7316 -0.5902 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -2.2927 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 -0.4370 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 1.4369 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2257 2.6369 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9878 2.1804 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4588 0.3368 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2722 1.5685 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1732 -0.3900 4.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9632 -1.2254 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7797 0.5411 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -0.7240 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 -2.8734 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -2.0029 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4613 -0.4526 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3063 -0.4498 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0258 0.5521 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -2.4387 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -3.1702 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1731 -3.6031 0.3939 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 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 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 2 0 0 0 0 16 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 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 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 38 40 2 0 0 0 0 37 41 1 0 0 0 0 41 42 2 0 0 0 0 7 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 15 10 1 0 0 0 0 26 21 1 0 0 0 0 41 34 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 1 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 6 0 0 0 18 63 1 0 0 0 0 19 64 1 1 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 6 0 0 0 28 73 1 0 0 0 0 29 74 1 1 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 1 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 43 87 1 6 0 0 0 44 88 1 0 0 0 0 45 89 1 6 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 46 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 47 95 1 0 0 0 0 M END 3D MOL for NP0010259 (Actinoramide B)RDKit 3D 95 97 0 0 0 0 0 0 0 0999 V2000 7.2799 1.2854 4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2179 2.0148 3.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 1.9876 2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 0.6801 2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -0.3208 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 0.5409 0.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3392 -0.7270 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9239 -0.7337 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -0.3495 0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -1.0862 -1.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -1.3782 -2.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -2.1061 -3.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 -3.0914 -3.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -2.7579 -2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -1.2190 -2.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9096 -0.7269 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.7196 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -0.1894 -1.9531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 0.3207 -1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3937 1.8121 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 2.6860 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 2.8418 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 3.7150 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 4.4651 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 4.3249 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 3.4494 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 -0.3896 -1.6226 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0583 -1.7968 -1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 -0.6920 -0.7328 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8544 -1.3091 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 0.0854 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 0.7706 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 0.0944 0.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 0.8680 1.9022 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1094 1.8245 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3653 0.9762 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1101 0.0973 2.6804 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1221 -0.5742 3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5420 -0.3989 3.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7893 -1.3311 4.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7052 0.0158 2.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -0.6769 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 -1.2817 -0.9997 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8260 -2.5502 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 -1.6118 -0.3714 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3453 -0.4305 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -2.7549 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2585 1.6615 3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4141 1.4556 5.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1368 0.2202 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 2.7901 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 2.2954 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 1.4027 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -1.4522 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -0.3968 -3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -1.4051 -4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -2.6440 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -4.0757 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -3.2804 -4.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 -3.2784 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -2.9061 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -0.8368 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -0.1130 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 0.2322 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 1.8663 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 2.1521 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 2.2818 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 3.8463 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 5.1644 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 4.9144 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 3.3687 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -0.1391 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -2.2568 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -1.7211 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 -1.4014 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7316 -0.5902 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -2.2927 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 -0.4370 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 1.4369 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2257 2.6369 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9878 2.1804 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4588 0.3368 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2722 1.5685 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1732 -0.3900 4.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9632 -1.2254 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7797 0.5411 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -0.7240 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 -2.8734 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -2.0029 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4613 -0.4526 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3063 -0.4498 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0258 0.5521 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -2.4387 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -3.1702 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1731 -3.6031 0.3939 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 19 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 2 0 37 41 1 0 41 42 2 0 7 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 15 10 1 0 26 21 1 0 41 34 1 0 1 48 1 0 1 49 1 0 1 50 1 0 3 51 1 0 3 52 1 0 6 53 1 0 7 54 1 1 11 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 6 18 63 1 0 19 64 1 1 20 65 1 0 20 66 1 0 22 67 1 0 23 68 1 0 24 69 1 0 25 70 1 0 26 71 1 0 27 72 1 6 28 73 1 0 29 74 1 1 30 75 1 0 30 76 1 0 30 77 1 0 33 78 1 0 34 79 1 1 35 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 39 84 1 0 39 85 1 0 39 86 1 0 43 87 1 6 44 88 1 0 45 89 1 6 46 90 1 0 46 91 1 0 46 92 1 0 47 93 1 0 47 94 1 0 47 95 1 0 M END 3D SDF for NP0010259 (Actinoramide B)Mrv1652307012121313D 95 97 0 0 0 0 999 V2000 7.2799 1.2854 4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2179 2.0148 3.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 1.9876 2.6186 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7660 0.6801 2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -0.3208 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 0.5409 0.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3392 -0.7270 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9239 -0.7337 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -0.3495 0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -1.0862 -1.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -1.3782 -2.8438 N 0 0 1 0 0 0 0 0 0 0 0 0 3.6550 -2.1061 -3.8908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5941 -3.0914 -3.5332 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8359 -2.7579 -2.3047 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9924 -1.2190 -2.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9096 -0.7269 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.7196 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -0.1894 -1.9531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 0.3207 -1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3937 1.8121 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3623 2.6860 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 -11.1732 -0.3900 4.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9632 -1.2254 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7797 0.5411 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -0.7240 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 -2.8734 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -2.0029 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4613 -0.4526 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3063 -0.4498 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0258 0.5521 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -2.4387 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -3.1702 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1731 -3.6031 0.3939 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 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 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 2 0 0 0 0 16 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 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 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 38 40 2 0 0 0 0 37 41 1 0 0 0 0 41 42 2 0 0 0 0 7 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 15 10 1 0 0 0 0 26 21 1 0 0 0 0 41 34 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 1 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 6 0 0 0 18 63 1 0 0 0 0 19 64 1 1 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 6 0 0 0 28 73 1 0 0 0 0 29 74 1 1 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 1 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 43 87 1 6 0 0 0 44 88 1 0 0 0 0 45 89 1 6 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 46 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 47 95 1 0 0 0 0 M END > <DATABASE_ID> NP0010259 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])([C@@]([H])(N([H])C(=O)C([H])([H])OC([H])([H])[H])C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C(=O)C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H48N6O9/c1-18(2)27(41)26(36-25(40)17-47-5)32(46)38-24(12-9-14-33-38)30(44)35-23(16-21-10-7-6-8-11-21)28(42)19(3)29(43)34-22-13-15-37(20(4)39)31(22)45/h6-8,10-11,18-19,22-24,26-28,33,41-42H,9,12-17H2,1-5H3,(H,34,43)(H,35,44)(H,36,40)/t19-,22-,23-,24-,26+,27+,28-/m0/s1 > <INCHI_KEY> AEHYYRHLFKWEDT-SZUFJOJHSA-N > <FORMULA> C32H48N6O9 > <MOLECULAR_WEIGHT> 660.769 > <EXACT_MASS> 660.34827715 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 69.94801559315772 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,4S)-N-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamide > <ALOGPS_LOGP> 0.26 > <JCHEM_LOGP> -1.7194232606666666 > <ALOGPS_LOGS> -3.23 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.41701439902149 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.785869586016489 > <JCHEM_PKA_STRONGEST_BASIC> 3.856549122584616 > <JCHEM_POLAR_SURFACE_AREA> 206.71 > <JCHEM_REFRACTIVITY> 179.06170000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.86e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,4S)-N-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010259 (Actinoramide B)RDKit 3D 95 97 0 0 0 0 0 0 0 0999 V2000 7.2799 1.2854 4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2179 2.0148 3.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 1.9876 2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 0.6801 2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -0.3208 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 0.5409 0.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3392 -0.7270 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9239 -0.7337 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -0.3495 0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -1.0862 -1.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -1.3782 -2.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -2.1061 -3.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 -3.0914 -3.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -2.7579 -2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -1.2190 -2.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9096 -0.7269 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.7196 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -0.1894 -1.9531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 0.3207 -1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3937 1.8121 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 2.6860 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 2.8418 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 3.7150 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 4.4651 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 4.3249 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 3.4494 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 -0.3896 -1.6226 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0583 -1.7968 -1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 -0.6920 -0.7328 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8544 -1.3091 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 0.0854 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 0.7706 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 0.0944 0.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 0.8680 1.9022 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1094 1.8245 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3653 0.9762 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1101 0.0973 2.6804 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1221 -0.5742 3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5420 -0.3989 3.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7893 -1.3311 4.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7052 0.0158 2.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -0.6769 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 -1.2817 -0.9997 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8260 -2.5502 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 -1.6118 -0.3714 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3453 -0.4305 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -2.7549 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2585 1.6615 3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4141 1.4556 5.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1368 0.2202 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 2.7901 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 2.2954 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 1.4027 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -1.4522 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -0.3968 -3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -1.4051 -4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -2.6440 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -4.0757 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -3.2804 -4.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 -3.2784 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -2.9061 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -0.8368 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -0.1130 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 0.2322 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 1.8663 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 2.1521 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 2.2818 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 3.8463 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 5.1644 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 4.9144 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 3.3687 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -0.1391 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -2.2568 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -1.7211 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 -1.4014 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7316 -0.5902 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -2.2927 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 -0.4370 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 1.4369 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2257 2.6369 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9878 2.1804 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4588 0.3368 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2722 1.5685 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1732 -0.3900 4.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9632 -1.2254 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7797 0.5411 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -0.7240 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 -2.8734 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -2.0029 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4613 -0.4526 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3063 -0.4498 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0258 0.5521 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -2.4387 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -3.1702 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1731 -3.6031 0.3939 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 19 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 2 0 37 41 1 0 41 42 2 0 7 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 15 10 1 0 26 21 1 0 41 34 1 0 1 48 1 0 1 49 1 0 1 50 1 0 3 51 1 0 3 52 1 0 6 53 1 0 7 54 1 1 11 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 6 18 63 1 0 19 64 1 1 20 65 1 0 20 66 1 0 22 67 1 0 23 68 1 0 24 69 1 0 25 70 1 0 26 71 1 0 27 72 1 6 28 73 1 0 29 74 1 1 30 75 1 0 30 76 1 0 30 77 1 0 33 78 1 0 34 79 1 1 35 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 39 84 1 0 39 85 1 0 39 86 1 0 43 87 1 6 44 88 1 0 45 89 1 6 46 90 1 0 46 91 1 0 46 92 1 0 47 93 1 0 47 94 1 0 47 95 1 0 M END PDB for NP0010259 (Actinoramide B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 7.280 1.285 4.435 0.00 0.00 C+0 HETATM 2 O UNK 0 6.218 2.015 3.966 0.00 0.00 O+0 HETATM 3 C UNK 0 6.081 1.988 2.619 0.00 0.00 C+0 HETATM 4 C UNK 0 5.766 0.680 2.006 0.00 0.00 C+0 HETATM 5 O UNK 0 5.593 -0.321 2.743 0.00 0.00 O+0 HETATM 6 N UNK 0 5.653 0.541 0.574 0.00 0.00 N+0 HETATM 7 C UNK 0 5.339 -0.727 -0.066 0.00 0.00 C+0 HETATM 8 C UNK 0 3.924 -0.734 -0.496 0.00 0.00 C+0 HETATM 9 O UNK 0 3.092 -0.350 0.416 0.00 0.00 O+0 HETATM 10 N UNK 0 3.359 -1.086 -1.730 0.00 0.00 N+0 HETATM 11 N UNK 0 4.233 -1.378 -2.844 0.00 0.00 N+0 HETATM 12 C UNK 0 3.655 -2.106 -3.891 0.00 0.00 C+0 HETATM 13 C UNK 0 2.594 -3.091 -3.533 0.00 0.00 C+0 HETATM 14 C UNK 0 1.836 -2.758 -2.305 0.00 0.00 C+0 HETATM 15 C UNK 0 1.992 -1.219 -2.105 0.00 0.00 C+0 HETATM 16 C UNK 0 0.910 -0.727 -1.310 0.00 0.00 C+0 HETATM 17 O UNK 0 0.872 -0.720 -0.071 0.00 0.00 O+0 HETATM 18 N UNK 0 -0.246 -0.189 -1.953 0.00 0.00 N+0 HETATM 19 C UNK 0 -1.401 0.321 -1.119 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.394 1.812 -1.538 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.362 2.686 -0.939 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.642 2.842 -1.433 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.526 3.715 -0.852 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.165 4.465 0.244 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.882 4.325 0.759 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.010 3.449 0.169 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.605 -0.390 -1.623 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.058 -1.797 -1.776 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.743 -0.692 -0.733 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.854 -1.309 -1.579 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.151 0.085 0.391 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.409 0.771 1.110 0.00 0.00 O+0 HETATM 33 N UNK 0 -5.537 0.094 0.762 0.00 0.00 N+0 HETATM 34 C UNK 0 -6.000 0.868 1.902 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.109 1.825 1.493 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.365 0.976 1.578 0.00 0.00 C+0 HETATM 37 N UNK 0 -8.110 0.097 2.680 0.00 0.00 N+0 HETATM 38 C UNK 0 -9.122 -0.574 3.438 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.542 -0.399 3.126 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.789 -1.331 4.390 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.705 0.016 2.886 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.160 -0.677 3.771 0.00 0.00 O+0 HETATM 43 C UNK 0 6.305 -1.282 -1.000 0.00 0.00 C+0 HETATM 44 O UNK 0 5.826 -2.550 -1.424 0.00 0.00 O+0 HETATM 45 C UNK 0 7.656 -1.612 -0.371 0.00 0.00 C+0 HETATM 46 C UNK 0 8.345 -0.431 0.229 0.00 0.00 C+0 HETATM 47 C UNK 0 7.500 -2.755 0.631 0.00 0.00 C+0 HETATM 48 H UNK 0 8.258 1.662 3.997 0.00 0.00 H+0 HETATM 49 H UNK 0 7.414 1.456 5.544 0.00 0.00 H+0 HETATM 50 H UNK 0 7.137 0.220 4.237 0.00 0.00 H+0 HETATM 51 H UNK 0 5.393 2.790 2.257 0.00 0.00 H+0 HETATM 52 H UNK 0 7.091 2.295 2.193 0.00 0.00 H+0 HETATM 53 H UNK 0 5.805 1.403 0.019 0.00 0.00 H+0 HETATM 54 H UNK 0 5.338 -1.452 0.839 0.00 0.00 H+0 HETATM 55 H UNK 0 4.547 -0.397 -3.131 0.00 0.00 H+0 HETATM 56 H UNK 0 3.223 -1.405 -4.636 0.00 0.00 H+0 HETATM 57 H UNK 0 4.487 -2.644 -4.434 0.00 0.00 H+0 HETATM 58 H UNK 0 3.102 -4.076 -3.369 0.00 0.00 H+0 HETATM 59 H UNK 0 1.886 -3.280 -4.369 0.00 0.00 H+0 HETATM 60 H UNK 0 2.125 -3.278 -1.391 0.00 0.00 H+0 HETATM 61 H UNK 0 0.751 -2.906 -2.462 0.00 0.00 H+0 HETATM 62 H UNK 0 1.865 -0.837 -3.168 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.370 -0.113 -2.961 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.123 0.232 -0.110 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.444 1.866 -2.656 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.326 2.152 -1.326 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.997 2.282 -2.297 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.528 3.846 -1.223 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.810 5.164 0.741 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.585 4.914 1.626 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.006 3.369 0.605 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.821 -0.139 -2.650 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.849 -2.257 -2.094 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.402 -1.721 -0.161 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.519 -1.401 -2.651 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.732 -0.590 -1.633 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.182 -2.293 -1.256 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.281 -0.437 0.262 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.198 1.437 2.374 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.226 2.637 2.236 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.988 2.180 0.464 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.459 0.337 0.659 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.272 1.569 1.675 0.00 0.00 H+0 HETATM 84 H UNK 0 -11.173 -0.390 4.061 0.00 0.00 H+0 HETATM 85 H UNK 0 -10.963 -1.225 2.499 0.00 0.00 H+0 HETATM 86 H UNK 0 -10.780 0.541 2.588 0.00 0.00 H+0 HETATM 87 H UNK 0 6.543 -0.724 -1.912 0.00 0.00 H+0 HETATM 88 H UNK 0 6.471 -2.873 -2.100 0.00 0.00 H+0 HETATM 89 H UNK 0 8.289 -2.003 -1.191 0.00 0.00 H+0 HETATM 90 H UNK 0 9.461 -0.453 0.033 0.00 0.00 H+0 HETATM 91 H UNK 0 8.306 -0.450 1.357 0.00 0.00 H+0 HETATM 92 H UNK 0 8.026 0.552 -0.154 0.00 0.00 H+0 HETATM 93 H UNK 0 7.746 -2.439 1.672 0.00 0.00 H+0 HETATM 94 H UNK 0 6.458 -3.170 0.592 0.00 0.00 H+0 HETATM 95 H UNK 0 8.173 -3.603 0.394 0.00 0.00 H+0 CONECT 1 2 48 49 50 CONECT 2 1 3 CONECT 3 2 4 51 52 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 53 CONECT 7 6 8 43 54 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 CONECT 11 10 12 55 CONECT 12 11 13 56 57 CONECT 13 12 14 58 59 CONECT 14 13 15 60 61 CONECT 15 14 16 10 62 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 63 CONECT 19 18 20 27 64 CONECT 20 19 21 65 66 CONECT 21 20 22 26 CONECT 22 21 23 67 CONECT 23 22 24 68 CONECT 24 23 25 69 CONECT 25 24 26 70 CONECT 26 25 21 71 CONECT 27 19 28 29 72 CONECT 28 27 73 CONECT 29 27 30 31 74 CONECT 30 29 75 76 77 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 78 CONECT 34 33 35 41 79 CONECT 35 34 36 80 81 CONECT 36 35 37 82 83 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 84 85 86 CONECT 40 38 CONECT 41 37 42 34 CONECT 42 41 CONECT 43 7 44 45 87 CONECT 44 43 88 CONECT 45 43 46 47 89 CONECT 46 45 90 91 92 CONECT 47 45 93 94 95 CONECT 48 1 CONECT 49 1 CONECT 50 1 CONECT 51 3 CONECT 52 3 CONECT 53 6 CONECT 54 7 CONECT 55 11 CONECT 56 12 CONECT 57 12 CONECT 58 13 CONECT 59 13 CONECT 60 14 CONECT 61 14 CONECT 62 15 CONECT 63 18 CONECT 64 19 CONECT 65 20 CONECT 66 20 CONECT 67 22 CONECT 68 23 CONECT 69 24 CONECT 70 25 CONECT 71 26 CONECT 72 27 CONECT 73 28 CONECT 74 29 CONECT 75 30 CONECT 76 30 CONECT 77 30 CONECT 78 33 CONECT 79 34 CONECT 80 35 CONECT 81 35 CONECT 82 36 CONECT 83 36 CONECT 84 39 CONECT 85 39 CONECT 86 39 CONECT 87 43 CONECT 88 44 CONECT 89 45 CONECT 90 46 CONECT 91 46 CONECT 92 46 CONECT 93 47 CONECT 94 47 CONECT 95 47 MASTER 0 0 0 0 0 0 0 0 95 0 194 0 END SMILES for NP0010259 (Actinoramide B)[H]O[C@@]([H])([C@@]([H])(N([H])C(=O)C([H])([H])OC([H])([H])[H])C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C(=O)C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0010259 (Actinoramide B)InChI=1S/C32H48N6O9/c1-18(2)27(41)26(36-25(40)17-47-5)32(46)38-24(12-9-14-33-38)30(44)35-23(16-21-10-7-6-8-11-21)28(42)19(3)29(43)34-22-13-15-37(20(4)39)31(22)45/h6-8,10-11,18-19,22-24,26-28,33,41-42H,9,12-17H2,1-5H3,(H,34,43)(H,35,44)(H,36,40)/t19-,22-,23-,24-,26+,27+,28-/m0/s1 3D Structure for NP0010259 (Actinoramide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H48N6O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 660.7690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 660.34828 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,4S)-N-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,4S)-N-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COCC(=O)N[C@H]([C@H](O)C(C)C)C(=O)N1NCCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)[C@H](C)C(=O)N[C@H]1CCN(C(C)=O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H48N6O9/c1-18(2)27(41)26(36-25(40)17-47-5)32(46)38-24(12-9-14-33-38)30(44)35-23(16-21-10-7-6-8-11-21)28(42)19(3)29(43)34-22-13-15-37(20(4)39)31(22)45/h6-8,10-11,18-19,22-24,26-28,33,41-42H,9,12-17H2,1-5H3,(H,34,43)(H,35,44)(H,36,40)/t19-,22-,23-,24-,26+,27+,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AEHYYRHLFKWEDT-SZUFJOJHSA-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 | NPA000585 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58925101 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 54589843 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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