Showing NP-Card for Proansamycin B (NP0021310)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:34:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:36:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021310 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Proansamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Proansamycin B is found in Nocardia. It was first documented in 1979 (PMID: 396289). Based on a literature review very few articles have been published on Proansamycin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021310 (Proansamycin B)Mrv1652307042107583D 90 92 0 0 0 0 999 V2000 -2.8743 5.4314 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 4.3817 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 3.7963 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 2.3900 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 1.3839 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 1.5459 0.0324 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6651 1.7456 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 0.2763 -0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0590 0.4156 -0.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -0.8905 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8406 -1.2325 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -2.0945 -0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3872 -1.6654 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -3.0748 0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8680 -4.4543 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -2.9234 -0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7020 -3.9178 -0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -3.1487 1.0666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5399 -3.7936 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -1.9506 1.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7111 -1.6841 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.9223 1.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0908 -2.7749 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.2680 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -1.9210 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -2.8745 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -0.7738 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -0.9907 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 0.6682 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 1.3669 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.6385 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 2.6923 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 3.3813 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 3.3552 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 2.6840 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 1.3368 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 0.8808 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.3168 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 1.7341 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 3.0247 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 3.8754 -2.7702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 4.0737 -2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 3.9756 -2.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 3.5385 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 4.7608 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 6.0659 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 4.9832 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 6.0146 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 4.4514 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 2.1746 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 0.3887 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 2.4153 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 1.7883 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 2.6918 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 0.8875 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 0.0644 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 0.8487 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -0.7208 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 -1.1392 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 -2.2851 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -0.5931 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 -2.5888 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -2.0657 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -2.8112 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -4.9649 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -4.4059 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -5.0815 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -1.9073 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -3.4225 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -3.9638 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -3.0158 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -4.2760 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -4.6322 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -1.0657 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -2.4171 3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.8307 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -2.4302 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 -2.6382 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -3.8060 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 -2.8990 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -3.9048 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -2.6246 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 -2.6974 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 1.0825 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 4.4673 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 3.0899 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 3.1642 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 4.4194 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 1.0753 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 4.4329 -3.7296 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 4 5 2 0 0 0 0 5 6 1 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 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 40 44 1 0 0 0 0 44 45 2 0 0 0 0 42 2 1 0 0 0 0 36 29 1 0 0 0 0 44 35 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 6 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 6 0 0 0 9 57 1 0 0 0 0 10 58 1 1 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 6 0 0 0 13 63 1 0 0 0 0 14 64 1 1 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 16 68 1 6 0 0 0 17 69 1 0 0 0 0 18 70 1 6 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 6 0 0 0 21 75 1 0 0 0 0 22 76 1 6 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 31 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 88 1 0 0 0 0 39 89 1 0 0 0 0 41 90 1 0 0 0 0 M END 3D MOL for NP0021310 (Proansamycin B)RDKit 3D 90 92 0 0 0 0 0 0 0 0999 V2000 -2.8743 5.4314 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 4.3817 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 3.7963 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 2.3900 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 1.3839 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 1.5459 0.0324 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6651 1.7456 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 0.2763 -0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0590 0.4156 -0.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -0.8905 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8406 -1.2325 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -2.0945 -0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3872 -1.6654 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -3.0748 0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8680 -4.4543 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -2.9234 -0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7020 -3.9178 -0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -3.1487 1.0666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5399 -3.7936 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -1.9506 1.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7111 -1.6841 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.9223 1.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0908 -2.7749 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.2680 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -1.9210 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -2.8745 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -0.7738 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -0.9907 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 0.6682 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 1.3669 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.6385 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 2.6923 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 3.3813 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 3.3552 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 2.6840 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 1.3368 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 0.8808 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.3168 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 1.7341 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 3.0247 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 3.8754 -2.7702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 4.0737 -2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 3.9756 -2.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 3.5385 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 4.7608 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 6.0659 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 4.9832 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 6.0146 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 4.4514 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 2.1746 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 0.3887 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 2.4153 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 1.7883 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 2.6918 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 0.8875 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 0.0644 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 0.8487 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -0.7208 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 -1.1392 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 -2.2851 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -0.5931 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 -2.5888 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -2.0657 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -2.8112 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -4.9649 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -4.4059 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -5.0815 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -1.9073 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -3.4225 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -3.9638 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -3.0158 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -4.2760 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -4.6322 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -1.0657 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -2.4171 3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.8307 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -2.4302 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 -2.6382 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -3.8060 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 -2.8990 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -3.9048 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -2.6246 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 -2.6974 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 1.0825 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 4.4673 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 3.0899 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 3.1642 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 4.4194 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 1.0753 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 4.4329 -3.7296 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 4 5 2 0 5 6 1 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 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 40 44 1 0 44 45 2 0 42 2 1 0 36 29 1 0 44 35 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 0 4 50 1 0 5 51 1 0 6 52 1 6 7 53 1 0 7 54 1 0 7 55 1 0 8 56 1 6 9 57 1 0 10 58 1 1 11 59 1 0 11 60 1 0 11 61 1 0 12 62 1 6 13 63 1 0 14 64 1 1 15 65 1 0 15 66 1 0 15 67 1 0 16 68 1 6 17 69 1 0 18 70 1 6 19 71 1 0 19 72 1 0 19 73 1 0 20 74 1 6 21 75 1 0 22 76 1 6 23 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 26 81 1 0 26 82 1 0 26 83 1 0 31 84 1 0 33 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 39 89 1 0 41 90 1 0 M END 3D SDF for NP0021310 (Proansamycin B)Mrv1652307042107583D 90 92 0 0 0 0 999 V2000 -2.8743 5.4314 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 4.3817 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 3.7963 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 2.3900 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 1.3839 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 1.5459 0.0324 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6651 1.7456 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 0.2763 -0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0590 0.4156 -0.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -0.8905 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8406 -1.2325 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -2.0945 -0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3872 -1.6654 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -3.0748 0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8680 -4.4543 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -2.9234 -0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7020 -3.9178 -0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -3.1487 1.0666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5399 -3.7936 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -1.9506 1.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7111 -1.6841 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.9223 1.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0908 -2.7749 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.2680 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -1.9210 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -2.8745 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -0.7738 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -0.9907 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 0.6682 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 1.3669 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.6385 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 2.6923 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 3.3813 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 3.3552 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 2.6840 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 1.3368 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 0.8808 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.3168 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 1.7341 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 3.0247 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 3.8754 -2.7702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 4.0737 -2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 3.9756 -2.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 3.5385 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 4.7608 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 6.0659 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 4.9832 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 6.0146 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 4.4514 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 2.1746 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 0.3887 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 2.4153 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 1.7883 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 2.6918 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 0.8875 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 0.0644 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 0.8487 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -0.7208 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 -1.1392 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 -2.2851 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -0.5931 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 -2.5888 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -2.0657 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -2.8112 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -4.9649 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -4.4059 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -5.0815 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -1.9073 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -3.4225 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -3.9638 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -3.0158 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -4.2760 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -4.6322 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -1.0657 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -2.4171 3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.8307 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -2.4302 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 -2.6382 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -3.8060 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 -2.8990 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -3.9048 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -2.6246 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 -2.6974 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 1.0825 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 4.4673 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 3.0899 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 3.1642 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 4.4194 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 1.0753 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 4.4329 -3.7296 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 4 5 2 0 0 0 0 5 6 1 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 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 40 44 1 0 0 0 0 44 45 2 0 0 0 0 42 2 1 0 0 0 0 36 29 1 0 0 0 0 44 35 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 6 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 6 0 0 0 9 57 1 0 0 0 0 10 58 1 1 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 6 0 0 0 13 63 1 0 0 0 0 14 64 1 1 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 16 68 1 6 0 0 0 17 69 1 0 0 0 0 18 70 1 6 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 6 0 0 0 21 75 1 0 0 0 0 22 76 1 6 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 31 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 88 1 0 0 0 0 39 89 1 0 0 0 0 41 90 1 0 0 0 0 M END > <DATABASE_ID> NP0021310 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C([H])C3=O > <INCHI_IDENTIFIER> InChI=1S/C35H45NO9/c1-15-10-9-11-16(2)35(45)36-24-14-25(37)26-23(34(24)44)13-19(5)31(41)27(26)30(40)18(4)12-17(3)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-15,17,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,45)/b10-9-,16-11-,18-12-/t15-,17-,20+,21+,22+,28-,29-,32+,33+/m0/s1 > <INCHI_KEY> VSPVHUGKIRWWKU-JCYNYEDKSA-N > <FORMULA> C35H45NO9 > <MOLECULAR_WEIGHT> 623.743 > <EXACT_MASS> 623.309432033 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 66.08774246813668 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone > <ALOGPS_LOGP> 2.84 > <JCHEM_LOGP> 3.2299171600000025 > <ALOGPS_LOGS> -4.32 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.543990762759272 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.505146893289857 > <JCHEM_PKA_STRONGEST_BASIC> -2.9855713164657045 > <JCHEM_POLAR_SURFACE_AREA> 181.46 > <JCHEM_REFRACTIVITY> 175.49640000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.01e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021310 (Proansamycin B)RDKit 3D 90 92 0 0 0 0 0 0 0 0999 V2000 -2.8743 5.4314 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 4.3817 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 3.7963 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 2.3900 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 1.3839 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 1.5459 0.0324 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6651 1.7456 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 0.2763 -0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0590 0.4156 -0.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -0.8905 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8406 -1.2325 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -2.0945 -0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3872 -1.6654 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -3.0748 0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8680 -4.4543 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -2.9234 -0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7020 -3.9178 -0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -3.1487 1.0666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5399 -3.7936 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -1.9506 1.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7111 -1.6841 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.9223 1.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0908 -2.7749 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.2680 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -1.9210 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -2.8745 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -0.7738 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -0.9907 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 0.6682 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 1.3669 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.6385 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 2.6923 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 3.3813 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 3.3552 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 2.6840 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 1.3368 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 0.8808 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.3168 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 1.7341 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 3.0247 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 3.8754 -2.7702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 4.0737 -2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 3.9756 -2.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 3.5385 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 4.7608 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 6.0659 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 4.9832 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 6.0146 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 4.4514 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 2.1746 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 0.3887 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 2.4153 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 1.7883 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 2.6918 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 0.8875 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 0.0644 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 0.8487 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -0.7208 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 -1.1392 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 -2.2851 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -0.5931 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 -2.5888 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -2.0657 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -2.8112 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -4.9649 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -4.4059 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -5.0815 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -1.9073 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -3.4225 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -3.9638 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -3.0158 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -4.2760 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -4.6322 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -1.0657 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -2.4171 3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.8307 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -2.4302 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 -2.6382 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -3.8060 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 -2.8990 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -3.9048 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -2.6246 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 -2.6974 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 1.0825 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 4.4673 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 3.0899 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 3.1642 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 4.4194 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 1.0753 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 4.4329 -3.7296 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 4 5 2 0 5 6 1 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 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 40 44 1 0 44 45 2 0 42 2 1 0 36 29 1 0 44 35 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 0 4 50 1 0 5 51 1 0 6 52 1 6 7 53 1 0 7 54 1 0 7 55 1 0 8 56 1 6 9 57 1 0 10 58 1 1 11 59 1 0 11 60 1 0 11 61 1 0 12 62 1 6 13 63 1 0 14 64 1 1 15 65 1 0 15 66 1 0 15 67 1 0 16 68 1 6 17 69 1 0 18 70 1 6 19 71 1 0 19 72 1 0 19 73 1 0 20 74 1 6 21 75 1 0 22 76 1 6 23 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 26 81 1 0 26 82 1 0 26 83 1 0 31 84 1 0 33 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 39 89 1 0 41 90 1 0 M END PDB for NP0021310 (Proansamycin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.874 5.431 -0.150 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.880 4.382 -0.650 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.217 3.796 0.335 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.863 2.390 0.368 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.643 1.384 0.129 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.104 1.546 0.032 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.665 1.746 1.428 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.722 0.276 -0.541 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.059 0.416 -0.825 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.535 -0.891 0.396 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.841 -1.232 1.107 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.143 -2.095 -0.418 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.387 -1.665 -1.502 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.325 -3.075 0.437 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.868 -4.454 0.092 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.891 -2.923 -0.004 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.702 -3.918 -0.998 0.00 0.00 O+0 HETATM 18 C UNK 0 0.138 -3.149 1.067 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.540 -3.794 2.291 0.00 0.00 C+0 HETATM 20 C UNK 0 0.880 -1.951 1.524 0.00 0.00 C+0 HETATM 21 O UNK 0 0.711 -1.684 2.871 0.00 0.00 O+0 HETATM 22 C UNK 0 2.369 -1.922 1.130 0.00 0.00 C+0 HETATM 23 C UNK 0 3.091 -2.775 2.099 0.00 0.00 C+0 HETATM 24 C UNK 0 2.506 -2.268 -0.273 0.00 0.00 C+0 HETATM 25 C UNK 0 3.465 -1.921 -1.107 0.00 0.00 C+0 HETATM 26 C UNK 0 3.624 -2.874 -2.297 0.00 0.00 C+0 HETATM 27 C UNK 0 4.302 -0.774 -0.935 0.00 0.00 C+0 HETATM 28 O UNK 0 5.557 -0.991 -0.985 0.00 0.00 O+0 HETATM 29 C UNK 0 3.973 0.668 -0.711 0.00 0.00 C+0 HETATM 30 C UNK 0 4.892 1.367 0.060 0.00 0.00 C+0 HETATM 31 O UNK 0 6.016 0.639 0.586 0.00 0.00 O+0 HETATM 32 C UNK 0 4.824 2.692 0.365 0.00 0.00 C+0 HETATM 33 C UNK 0 5.847 3.381 1.181 0.00 0.00 C+0 HETATM 34 C UNK 0 3.759 3.355 -0.141 0.00 0.00 C+0 HETATM 35 C UNK 0 2.807 2.684 -0.926 0.00 0.00 C+0 HETATM 36 C UNK 0 2.875 1.337 -1.235 0.00 0.00 C+0 HETATM 37 C UNK 0 1.801 0.881 -2.045 0.00 0.00 C+0 HETATM 38 O UNK 0 1.534 -0.317 -2.532 0.00 0.00 O+0 HETATM 39 C UNK 0 0.689 1.734 -2.537 0.00 0.00 C+0 HETATM 40 C UNK 0 0.606 3.025 -2.262 0.00 0.00 C+0 HETATM 41 N UNK 0 -0.492 3.875 -2.770 0.00 0.00 N+0 HETATM 42 C UNK 0 -1.714 4.074 -2.053 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.824 3.976 -2.697 0.00 0.00 O+0 HETATM 44 C UNK 0 1.688 3.539 -1.426 0.00 0.00 C+0 HETATM 45 O UNK 0 1.887 4.761 -0.973 0.00 0.00 O+0 HETATM 46 H UNK 0 -3.205 6.066 -0.998 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.757 4.983 0.294 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.337 6.015 0.617 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.926 4.451 1.177 0.00 0.00 H+0 HETATM 50 H UNK 0 0.201 2.175 0.636 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.219 0.389 -0.010 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.437 2.415 -0.548 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.766 1.788 1.355 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.244 2.692 1.839 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.397 0.888 2.078 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.208 0.064 -1.502 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.251 0.849 -1.684 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.700 -0.721 1.108 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.755 -1.139 2.191 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.161 -2.285 0.890 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.646 -0.593 0.709 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.040 -2.589 -0.849 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.696 -2.066 -2.367 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.517 -2.811 1.475 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.329 -4.965 0.990 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.704 -4.406 -0.638 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.095 -5.082 -0.391 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.777 -1.907 -0.419 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.730 -3.422 -1.881 0.00 0.00 H+0 HETATM 70 H UNK 0 0.833 -3.964 0.724 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.026 -3.016 2.871 0.00 0.00 H+0 HETATM 72 H UNK 0 0.232 -4.276 2.932 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.190 -4.632 1.957 0.00 0.00 H+0 HETATM 74 H UNK 0 0.377 -1.066 1.013 0.00 0.00 H+0 HETATM 75 H UNK 0 0.809 -2.417 3.486 0.00 0.00 H+0 HETATM 76 H UNK 0 2.624 -0.831 1.226 0.00 0.00 H+0 HETATM 77 H UNK 0 2.800 -2.430 3.136 0.00 0.00 H+0 HETATM 78 H UNK 0 4.194 -2.638 2.100 0.00 0.00 H+0 HETATM 79 H UNK 0 2.753 -3.806 2.023 0.00 0.00 H+0 HETATM 80 H UNK 0 1.701 -2.899 -0.688 0.00 0.00 H+0 HETATM 81 H UNK 0 3.738 -3.905 -1.964 0.00 0.00 H+0 HETATM 82 H UNK 0 4.520 -2.625 -2.895 0.00 0.00 H+0 HETATM 83 H UNK 0 2.752 -2.697 -2.948 0.00 0.00 H+0 HETATM 84 H UNK 0 6.701 1.083 1.142 0.00 0.00 H+0 HETATM 85 H UNK 0 5.784 4.467 0.944 0.00 0.00 H+0 HETATM 86 H UNK 0 6.882 3.090 0.923 0.00 0.00 H+0 HETATM 87 H UNK 0 5.630 3.164 2.244 0.00 0.00 H+0 HETATM 88 H UNK 0 3.638 4.419 0.056 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.068 1.075 -3.128 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.536 4.433 -3.730 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 42 CONECT 3 2 4 49 CONECT 4 3 5 50 CONECT 5 4 6 51 CONECT 6 5 7 8 52 CONECT 7 6 53 54 55 CONECT 8 6 9 10 56 CONECT 9 8 57 CONECT 10 8 11 12 58 CONECT 11 10 59 60 61 CONECT 12 10 13 14 62 CONECT 13 12 63 CONECT 14 12 15 16 64 CONECT 15 14 65 66 67 CONECT 16 14 17 18 68 CONECT 17 16 69 CONECT 18 16 19 20 70 CONECT 19 18 71 72 73 CONECT 20 18 21 22 74 CONECT 21 20 75 CONECT 22 20 23 24 76 CONECT 23 22 77 78 79 CONECT 24 22 25 80 CONECT 25 24 26 27 CONECT 26 25 81 82 83 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 36 CONECT 30 29 31 32 CONECT 31 30 84 CONECT 32 30 33 34 CONECT 33 32 85 86 87 CONECT 34 32 35 88 CONECT 35 34 36 44 CONECT 36 35 37 29 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 89 CONECT 40 39 41 44 CONECT 41 40 42 90 CONECT 42 41 43 2 CONECT 43 42 CONECT 44 40 45 35 CONECT 45 44 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 3 CONECT 50 4 CONECT 51 5 CONECT 52 6 CONECT 53 7 CONECT 54 7 CONECT 55 7 CONECT 56 8 CONECT 57 9 CONECT 58 10 CONECT 59 11 CONECT 60 11 CONECT 61 11 CONECT 62 12 CONECT 63 13 CONECT 64 14 CONECT 65 15 CONECT 66 15 CONECT 67 15 CONECT 68 16 CONECT 69 17 CONECT 70 18 CONECT 71 19 CONECT 72 19 CONECT 73 19 CONECT 74 20 CONECT 75 21 CONECT 76 22 CONECT 77 23 CONECT 78 23 CONECT 79 23 CONECT 80 24 CONECT 81 26 CONECT 82 26 CONECT 83 26 CONECT 84 31 CONECT 85 33 CONECT 86 33 CONECT 87 33 CONECT 88 34 CONECT 89 39 CONECT 90 41 MASTER 0 0 0 0 0 0 0 0 90 0 184 0 END SMILES for NP0021310 (Proansamycin B)[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C([H])C3=O INCHI for NP0021310 (Proansamycin B)InChI=1S/C35H45NO9/c1-15-10-9-11-16(2)35(45)36-24-14-25(37)26-23(34(24)44)13-19(5)31(41)27(26)30(40)18(4)12-17(3)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-15,17,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,45)/b10-9-,16-11-,18-12-/t15-,17-,20+,21+,22+,28-,29-,32+,33+/m0/s1 3D Structure for NP0021310 (Proansamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H45NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 623.7430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 623.30943 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1\C=C/C=C(C)\C(=O)NC2=CC(=O)C3=C(C(O)=C(C)C=C3C2=O)C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H45NO9/c1-15-10-9-11-16(2)35(45)36-24-14-25(37)26-23(34(24)44)13-19(5)31(41)27(26)30(40)18(4)12-17(3)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-15,17,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,45)/b10-9-,16-11-,18-12-/t15-,17-,20+,21+,22+,28-,29-,32+,33+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VSPVHUGKIRWWKU-JCYNYEDKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA007255 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00015233 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101171380 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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