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Showing NP-Card for Ansalactam B (NP0015369)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:33:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:19:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015369 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ansalactam B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ansalactam B is found in Streptomyces sp. It was first documented in 2016 (PMID: 27120128). Based on a literature review very few articles have been published on (1R,4R,5R,6R,7S,8Z,10R,11Z,13Z,23S)-3,7,17-trihydroxy-6,8,10,12,14,18-hexamethyl-4-(2-methylpropyl)-2-azapentacyclo[18.3.1.0¹,⁵.0⁷,²³.0¹⁶,²¹]Tetracosa-2,8,11,13,16,18,20-heptaene-15,22,24-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015369 (Ansalactam B)Mrv1652307042107103D 79 83 0 0 0 0 999 V2000 -5.4641 -2.1159 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -1.2868 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -1.0235 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -1.2820 0.8406 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9177 -2.2716 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -2.0057 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -1.4959 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -1.8086 -2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.7409 -0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5502 -1.5216 -1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 0.6027 -1.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4050 1.4288 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 1.6435 -2.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 1.8020 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 2.1919 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 2.5896 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 2.6382 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 3.0737 3.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 2.2634 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 2.3488 1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.8543 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 1.5326 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 2.4547 -1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 0.3592 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 0.5341 -3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 -0.8731 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 2.1798 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 2.9439 1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 1.3227 -0.4106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8391 2.0594 -0.9608 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 1.9913 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 2.7612 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 0.7382 0.9051 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7837 0.0619 1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6012 -0.3826 -0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9136 -0.9878 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -1.5348 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 0.1415 0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4897 -0.8546 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1826 -0.6893 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 -2.9279 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 -1.5353 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4904 -2.5948 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -0.5785 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -0.3870 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -1.7473 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -3.0004 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -2.9095 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -3.0426 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -1.0067 -3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 -2.8214 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -1.8066 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -2.4221 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 0.5938 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 2.8927 2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 2.3416 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 3.1490 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 4.0942 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 2.1096 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 0.6111 -4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -0.3181 -4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 1.4148 -3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -1.7260 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 2.5361 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 1.2006 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 0.7973 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -0.8036 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 0.3813 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -0.3300 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 -0.9747 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -2.0264 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -2.0978 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -1.2265 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 -2.3058 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -0.2468 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -1.8319 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 0.1273 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -1.6851 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -0.5396 2.3629 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 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 15 27 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 1 0 0 0 29 30 1 0 0 0 0 30 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 35 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 26 2 1 0 0 0 0 38 29 1 0 0 0 0 39 9 1 0 0 0 0 29 11 1 0 0 0 0 21 14 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 1 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 6 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 30 64 1 0 0 0 0 33 65 1 1 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 6 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 6 0 0 0 39 76 1 1 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 M END 3D MOL for NP0015369 (Ansalactam B)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 -5.4641 -2.1159 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -1.2868 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -1.0235 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -1.2820 0.8406 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9177 -2.2716 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -2.0057 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -1.4959 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -1.8086 -2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.7409 -0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5502 -1.5216 -1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 0.6027 -1.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4050 1.4288 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 1.6435 -2.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 1.8020 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 2.1919 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 2.5896 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 2.6382 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 3.0737 3.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 2.2634 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 2.3488 1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.8543 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 1.5326 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 2.4547 -1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 0.3592 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 0.5341 -3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 -0.8731 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 2.1798 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 2.9439 1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 1.3227 -0.4106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8391 2.0594 -0.9608 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 1.9913 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 2.7612 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 0.7382 0.9051 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7837 0.0619 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 -0.3826 -0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9136 -0.9878 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -1.5348 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 0.1415 0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4897 -0.8546 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1826 -0.6893 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 -2.9279 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 -1.5353 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4904 -2.5948 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -0.5785 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -0.3870 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -1.7473 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -3.0004 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -2.9095 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -3.0426 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -1.0067 -3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 -2.8214 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -1.8066 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -2.4221 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 0.5938 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 2.8927 2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 2.3416 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 3.1490 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 4.0942 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 2.1096 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 0.6111 -4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -0.3181 -4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 1.4148 -3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -1.7260 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 2.5361 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 1.2006 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 0.7973 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -0.8036 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 0.3813 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -0.3300 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 -0.9747 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -2.0264 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -2.0978 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -1.2265 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 -2.3058 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -0.2468 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -1.8319 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 0.1273 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -1.6851 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -0.5396 2.3629 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 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 2 0 15 27 1 0 27 28 2 0 29 27 1 1 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 33 38 1 0 38 39 1 0 39 40 1 0 26 2 1 0 38 29 1 0 39 9 1 0 29 11 1 0 21 14 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 44 1 0 4 45 1 1 5 46 1 0 5 47 1 0 5 48 1 0 6 49 1 0 8 50 1 0 8 51 1 0 8 52 1 0 10 53 1 0 11 54 1 6 16 55 1 0 18 56 1 0 18 57 1 0 18 58 1 0 20 59 1 0 25 60 1 0 25 61 1 0 25 62 1 0 26 63 1 0 30 64 1 0 33 65 1 1 34 66 1 0 34 67 1 0 35 68 1 6 36 69 1 0 36 70 1 0 36 71 1 0 37 72 1 0 37 73 1 0 37 74 1 0 38 75 1 6 39 76 1 1 40 77 1 0 40 78 1 0 40 79 1 0 M END 3D SDF for NP0015369 (Ansalactam B)Mrv1652307042107103D 79 83 0 0 0 0 999 V2000 -5.4641 -2.1159 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -1.2868 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -1.0235 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -1.2820 0.8406 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9177 -2.2716 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -2.0057 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -1.4959 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -1.8086 -2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.7409 -0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5502 -1.5216 -1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 0.6027 -1.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4050 1.4288 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 1.6435 -2.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 1.8020 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 2.1919 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 2.5896 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 2.6382 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 3.0737 3.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 2.2634 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 2.3488 1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.8543 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 1.5326 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 2.4547 -1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 0.3592 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 0.5341 -3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 -0.8731 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 2.1798 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 2.9439 1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 1.3227 -0.4106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8391 2.0594 -0.9608 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 1.9913 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 2.7612 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 0.7382 0.9051 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7837 0.0619 1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6012 -0.3826 -0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9136 -0.9878 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -1.5348 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 0.1415 0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4897 -0.8546 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1826 -0.6893 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 -2.9279 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 -1.5353 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4904 -2.5948 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -0.5785 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -0.3870 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -1.7473 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -3.0004 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -2.9095 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -3.0426 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -1.0067 -3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 -2.8214 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -1.8066 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -2.4221 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 0.5938 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 2.8927 2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 2.3416 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 3.1490 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 4.0942 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 2.1096 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 0.6111 -4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -0.3181 -4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 1.4148 -3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -1.7260 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 2.5361 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 1.2006 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 0.7973 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -0.8036 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 0.3813 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -0.3300 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 -0.9747 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -2.0264 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -2.0978 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -1.2265 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 -2.3058 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -0.2468 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -1.8319 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 0.1273 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -1.6851 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -0.5396 2.3629 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 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 15 27 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 1 0 0 0 29 30 1 0 0 0 0 30 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 35 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 26 2 1 0 0 0 0 38 29 1 0 0 0 0 39 9 1 0 0 0 0 29 11 1 0 0 0 0 21 14 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 1 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 6 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 30 64 1 0 0 0 0 33 65 1 1 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 6 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 6 0 0 0 39 76 1 1 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 M END > <DATABASE_ID> NP0015369 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)[C@@]14N([H])C(=O)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@](O[H])(\C(=C([H])/[C@@]([H])(\C([H])=C(/C(/[H])=C(\C2=O)C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4([H])C3=O > <INCHI_IDENTIFIER> InChI=1S/C33H39NO6/c1-14(2)9-22-25-20(8)33(40)19(7)12-16(4)10-15(3)11-17(5)26(35)24-23-21(13-18(6)27(24)36)30(38)32(25,34-31(22)39)29(33)28(23)37/h10-14,16,20,22,25,29,36,40H,9H2,1-8H3,(H,34,39)/b15-10-,17-11-,19-12-/t16-,20-,22-,25-,29+,32-,33+/m1/s1 > <INCHI_KEY> XYLCRXBLUITNGR-TWBBCZDQSA-N > <FORMULA> C33H39NO6 > <MOLECULAR_WEIGHT> 545.676 > <EXACT_MASS> 545.27773798 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 58.996666090766496 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,4R,5R,6R,7S,8Z,10R,11Z,13Z,23S)-7,17-dihydroxy-6,8,10,12,14,18-hexamethyl-4-(2-methylpropyl)-2-azapentacyclo[18.3.1.0^{1,5}.0^{7,23}.0^{16,21}]tetracosa-8,11,13,16,18,20-hexaene-3,15,22,24-tetrone > <ALOGPS_LOGP> 3.71 > <JCHEM_LOGP> 5.1243525760000015 > <ALOGPS_LOGS> -4.83 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.701016512939542 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.3296591607995 > <JCHEM_PKA_STRONGEST_BASIC> -0.37995293010901576 > <JCHEM_POLAR_SURFACE_AREA> 120.76999999999998 > <JCHEM_REFRACTIVITY> 155.82580000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.12e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4R,5R,6R,7S,8Z,10R,11Z,13Z,23S)-7,17-dihydroxy-6,8,10,12,14,18-hexamethyl-4-(2-methylpropyl)-2-azapentacyclo[18.3.1.0^{1,5}.0^{7,23}.0^{16,21}]tetracosa-8,11,13,16,18,20-hexaene-3,15,22,24-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015369 (Ansalactam B)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 -5.4641 -2.1159 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -1.2868 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -1.0235 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -1.2820 0.8406 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9177 -2.2716 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -2.0057 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -1.4959 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -1.8086 -2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.7409 -0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5502 -1.5216 -1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 0.6027 -1.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4050 1.4288 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 1.6435 -2.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 1.8020 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 2.1919 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 2.5896 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 2.6382 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 3.0737 3.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 2.2634 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 2.3488 1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.8543 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 1.5326 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 2.4547 -1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 0.3592 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 0.5341 -3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 -0.8731 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 2.1798 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 2.9439 1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 1.3227 -0.4106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8391 2.0594 -0.9608 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 1.9913 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 2.7612 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 0.7382 0.9051 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7837 0.0619 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 -0.3826 -0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9136 -0.9878 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -1.5348 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 0.1415 0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4897 -0.8546 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1826 -0.6893 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 -2.9279 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 -1.5353 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4904 -2.5948 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -0.5785 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -0.3870 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -1.7473 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -3.0004 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -2.9095 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -3.0426 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -1.0067 -3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 -2.8214 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -1.8066 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -2.4221 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 0.5938 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 2.8927 2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 2.3416 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 3.1490 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 4.0942 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 2.1096 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 0.6111 -4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -0.3181 -4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 1.4148 -3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -1.7260 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 2.5361 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 1.2006 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 0.7973 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -0.8036 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 0.3813 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -0.3300 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 -0.9747 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -2.0264 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -2.0978 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -1.2265 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 -2.3058 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -0.2468 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -1.8319 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 0.1273 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -1.6851 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -0.5396 2.3629 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 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 2 0 15 27 1 0 27 28 2 0 29 27 1 1 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 33 38 1 0 38 39 1 0 39 40 1 0 26 2 1 0 38 29 1 0 39 9 1 0 29 11 1 0 21 14 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 44 1 0 4 45 1 1 5 46 1 0 5 47 1 0 5 48 1 0 6 49 1 0 8 50 1 0 8 51 1 0 8 52 1 0 10 53 1 0 11 54 1 6 16 55 1 0 18 56 1 0 18 57 1 0 18 58 1 0 20 59 1 0 25 60 1 0 25 61 1 0 25 62 1 0 26 63 1 0 30 64 1 0 33 65 1 1 34 66 1 0 34 67 1 0 35 68 1 6 36 69 1 0 36 70 1 0 36 71 1 0 37 72 1 0 37 73 1 0 37 74 1 0 38 75 1 6 39 76 1 1 40 77 1 0 40 78 1 0 40 79 1 0 M END PDB for NP0015369 (Ansalactam 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 -5.464 -2.116 -0.069 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.197 -1.287 -0.289 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.430 -1.024 0.733 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.931 -1.282 0.841 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.918 -2.272 2.043 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.403 -2.006 -0.267 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.517 -1.496 -1.086 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.828 -1.809 -2.562 0.00 0.00 C+0 HETATM 9 C UNK 0 0.628 -0.741 -0.724 0.00 0.00 C+0 HETATM 10 O UNK 0 1.550 -1.522 -1.618 0.00 0.00 O+0 HETATM 11 C UNK 0 0.839 0.603 -1.385 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.405 1.429 -1.672 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.499 1.644 -2.896 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.207 1.802 -0.524 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.416 2.192 0.599 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.928 2.590 1.797 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.261 2.638 1.999 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.831 3.074 3.304 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.086 2.263 0.932 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.426 2.349 1.253 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.568 1.854 -0.303 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.643 1.533 -1.271 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.560 2.455 -1.367 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.791 0.359 -2.103 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.789 0.534 -3.608 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.957 -0.873 -1.675 0.00 0.00 C+0 HETATM 27 C UNK 0 1.058 2.180 0.507 0.00 0.00 C+0 HETATM 28 O UNK 0 1.719 2.944 1.257 0.00 0.00 O+0 HETATM 29 C UNK 0 1.709 1.323 -0.411 0.00 0.00 C+0 HETATM 30 N UNK 0 2.839 2.059 -0.961 0.00 0.00 N+0 HETATM 31 C UNK 0 3.811 1.991 0.083 0.00 0.00 C+0 HETATM 32 O UNK 0 4.773 2.761 0.345 0.00 0.00 O+0 HETATM 33 C UNK 0 3.483 0.738 0.905 0.00 0.00 C+0 HETATM 34 C UNK 0 4.784 0.062 1.120 0.00 0.00 C+0 HETATM 35 C UNK 0 5.601 -0.383 -0.019 0.00 0.00 C+0 HETATM 36 C UNK 0 6.914 -0.988 0.599 0.00 0.00 C+0 HETATM 37 C UNK 0 5.063 -1.535 -0.842 0.00 0.00 C+0 HETATM 38 C UNK 0 2.538 0.142 0.053 0.00 0.00 C+0 HETATM 39 C UNK 0 1.490 -0.855 0.445 0.00 0.00 C+0 HETATM 40 C UNK 0 1.183 -0.689 1.840 0.00 0.00 C+0 HETATM 41 H UNK 0 -5.492 -2.928 -0.838 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.379 -1.535 -0.168 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.490 -2.595 0.911 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.868 -0.579 1.616 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.539 -0.387 1.227 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.841 -1.747 2.993 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.068 -3.000 1.901 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.817 -2.910 2.044 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.793 -3.043 -0.400 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.386 -1.007 -3.034 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.203 -2.821 -2.688 0.00 0.00 H+0 HETATM 52 H UNK 0 0.186 -1.807 -3.064 0.00 0.00 H+0 HETATM 53 H UNK 0 1.557 -2.422 -1.227 0.00 0.00 H+0 HETATM 54 H UNK 0 1.512 0.594 -2.275 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.301 2.893 2.657 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.605 2.342 3.620 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.020 3.149 4.033 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.250 4.094 3.176 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.161 2.110 0.669 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.809 0.611 -4.050 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.326 -0.318 -4.066 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.444 1.415 -3.780 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.926 -1.726 -2.399 0.00 0.00 H+0 HETATM 64 H UNK 0 2.983 2.536 -1.859 0.00 0.00 H+0 HETATM 65 H UNK 0 3.102 1.201 1.863 0.00 0.00 H+0 HETATM 66 H UNK 0 5.439 0.797 1.707 0.00 0.00 H+0 HETATM 67 H UNK 0 4.698 -0.804 1.842 0.00 0.00 H+0 HETATM 68 H UNK 0 5.955 0.381 -0.706 0.00 0.00 H+0 HETATM 69 H UNK 0 7.233 -0.330 1.405 0.00 0.00 H+0 HETATM 70 H UNK 0 7.690 -0.975 -0.193 0.00 0.00 H+0 HETATM 71 H UNK 0 6.711 -2.026 0.861 0.00 0.00 H+0 HETATM 72 H UNK 0 4.288 -2.098 -0.336 0.00 0.00 H+0 HETATM 73 H UNK 0 4.800 -1.226 -1.890 0.00 0.00 H+0 HETATM 74 H UNK 0 5.890 -2.306 -1.047 0.00 0.00 H+0 HETATM 75 H UNK 0 2.988 -0.247 -0.886 0.00 0.00 H+0 HETATM 76 H UNK 0 2.104 -1.832 0.497 0.00 0.00 H+0 HETATM 77 H UNK 0 0.583 0.127 2.216 0.00 0.00 H+0 HETATM 78 H UNK 0 0.886 -1.685 2.302 0.00 0.00 H+0 HETATM 79 H UNK 0 2.187 -0.540 2.363 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 26 CONECT 3 2 4 44 CONECT 4 3 5 6 45 CONECT 5 4 46 47 48 CONECT 6 4 7 49 CONECT 7 6 8 9 CONECT 8 7 50 51 52 CONECT 9 7 10 11 39 CONECT 10 9 53 CONECT 11 9 12 29 54 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 21 CONECT 15 14 16 27 CONECT 16 15 17 55 CONECT 17 16 18 19 CONECT 18 17 56 57 58 CONECT 19 17 20 21 CONECT 20 19 59 CONECT 21 19 22 14 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 60 61 62 CONECT 26 24 2 63 CONECT 27 15 28 29 CONECT 28 27 CONECT 29 27 30 38 11 CONECT 30 29 31 64 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 38 65 CONECT 34 33 35 66 67 CONECT 35 34 36 37 68 CONECT 36 35 69 70 71 CONECT 37 35 72 73 74 CONECT 38 33 39 29 75 CONECT 39 38 40 9 76 CONECT 40 39 77 78 79 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 5 CONECT 49 6 CONECT 50 8 CONECT 51 8 CONECT 52 8 CONECT 53 10 CONECT 54 11 CONECT 55 16 CONECT 56 18 CONECT 57 18 CONECT 58 18 CONECT 59 20 CONECT 60 25 CONECT 61 25 CONECT 62 25 CONECT 63 26 CONECT 64 30 CONECT 65 33 CONECT 66 34 CONECT 67 34 CONECT 68 35 CONECT 69 36 CONECT 70 36 CONECT 71 36 CONECT 72 37 CONECT 73 37 CONECT 74 37 CONECT 75 38 CONECT 76 39 CONECT 77 40 CONECT 78 40 CONECT 79 40 MASTER 0 0 0 0 0 0 0 0 79 0 166 0 END SMILES for NP0015369 (Ansalactam B)[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)[C@@]14N([H])C(=O)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@](O[H])(\C(=C([H])/[C@@]([H])(\C([H])=C(/C(/[H])=C(\C2=O)C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4([H])C3=O INCHI for NP0015369 (Ansalactam B)InChI=1S/C33H39NO6/c1-14(2)9-22-25-20(8)33(40)19(7)12-16(4)10-15(3)11-17(5)26(35)24-23-21(13-18(6)27(24)36)30(38)32(25,34-31(22)39)29(33)28(23)37/h10-14,16,20,22,25,29,36,40H,9H2,1-8H3,(H,34,39)/b15-10-,17-11-,19-12-/t16-,20-,22-,25-,29+,32-,33+/m1/s1 3D Structure for NP0015369 (Ansalactam B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C33H39NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 545.6760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 545.27774 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4R,5R,6R,7S,8Z,10R,11Z,13Z,23S)-7,17-dihydroxy-6,8,10,12,14,18-hexamethyl-4-(2-methylpropyl)-2-azapentacyclo[18.3.1.0^{1,5}.0^{7,23}.0^{16,21}]tetracosa-8,11,13,16,18,20-hexaene-3,15,22,24-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4R,5R,6R,7S,8Z,10R,11Z,13Z,23S)-7,17-dihydroxy-6,8,10,12,14,18-hexamethyl-4-(2-methylpropyl)-2-azapentacyclo[18.3.1.0^{1,5}.0^{7,23}.0^{16,21}]tetracosa-8,11,13,16,18,20-hexaene-3,15,22,24-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H]1[C@H]2[C@@H](C)[C@]3(O)[C@H]4C(=O)C5=C(C(O)=C(C)C=C5C(=O)[C@@]24NC1=O)C(=O)\C(C)=C/C(/C)=C\[C@@H](C)\C=C3\C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H39NO6/c1-14(2)9-22-25-20(8)33(40)19(7)12-16(4)10-15(3)11-17(5)26(35)24-23-21(13-18(6)27(24)36)30(38)32(25,34-31(22)39)29(33)28(23)37/h10-14,16,20,22,25,29,36,40H,9H2,1-8H3,(H,34,39)/b15-10-,17-11-,19-12-/t16-,20-,22-,25-,29+,32-,33+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XYLCRXBLUITNGR-TWBBCZDQSA-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 | NPA004961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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