Showing NP-Card for Pactamide B (NP0016521)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:28:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:22:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pactamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pactamide B is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016521 (Pactamide B)Mrv1652306242117283D 74 78 0 0 0 0 999 V2000 7.5857 0.2845 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -0.5247 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2423 0.2350 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 0.6370 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 0.3783 2.0803 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0504 -0.3694 2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 1.3795 0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1634 0.5936 0.8248 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4417 1.2231 1.9553 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3850 0.1873 2.3888 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6118 0.0012 1.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5768 -1.0434 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 -0.9717 2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 0.1842 2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 0.7503 4.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 0.7539 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 1.2393 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 1.2497 3.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 1.6857 0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 0.6891 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5429 0.9399 -1.4061 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5239 -0.3490 -2.1795 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1286 -0.7464 -2.6609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6264 -1.7629 -1.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -2.7240 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -3.9482 -1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -2.5094 -2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 -1.6383 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -0.6519 -1.1575 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1527 -0.4591 -0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1687 0.6040 -0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0715 0.2403 -1.4612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2293 1.2294 -1.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5292 0.6564 -1.6473 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9252 0.9846 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 1.3132 -0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9145 1.1587 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 -0.3903 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 0.5844 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -0.8355 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 -1.4584 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 1.3260 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -0.1212 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -1.3146 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 2.4301 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -0.4579 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 1.4919 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 2.1299 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -0.7615 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 0.5083 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 1.0043 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -1.9815 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -1.8733 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 0.1022 4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 2.4568 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 -0.3135 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 1.5266 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4291 1.5594 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 -0.2333 -3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 -1.1822 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 0.1137 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -1.1348 -3.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 -1.8337 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -3.1267 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -1.6718 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 0.3604 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -0.8870 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -1.3718 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.5899 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 0.4389 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -0.8013 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 2.1630 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.2818 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 1.3464 -2.2160 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 20 35 1 0 0 0 0 35 36 2 0 0 0 0 34 3 1 0 0 0 0 33 7 1 0 0 0 0 31 8 1 0 0 0 0 30 11 1 0 0 0 0 35 16 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 6 0 0 0 8 46 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 6 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 15 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 1 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 1 0 0 0 31 69 1 6 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 6 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END 3D MOL for NP0016521 (Pactamide B)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 7.5857 0.2845 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -0.5247 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 0.2350 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 0.6370 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 0.3783 2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -0.3694 2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 1.3795 0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1634 0.5936 0.8248 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4417 1.2231 1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 0.1873 2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 0.0012 1.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5768 -1.0434 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 -0.9717 2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 0.1842 2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 0.7503 4.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 0.7539 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 1.2393 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 1.2497 3.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 1.6857 0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 0.6891 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5429 0.9399 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 -0.3490 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -0.7464 -2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -1.7629 -1.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -2.7240 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -3.9482 -1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -2.5094 -2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 -1.6383 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -0.6519 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -0.4591 -0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1687 0.6040 -0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0715 0.2403 -1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 1.2294 -1.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5292 0.6564 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 0.9846 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 1.3132 -0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9145 1.1587 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 -0.3903 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 0.5844 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -0.8355 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 -1.4584 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 1.3260 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -0.1212 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -1.3146 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 2.4301 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -0.4579 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 1.4919 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 2.1299 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -0.7615 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 0.5083 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 1.0043 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -1.9815 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -1.8733 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 0.1022 4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 2.4568 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 -0.3135 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 1.5266 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4291 1.5594 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 -0.2333 -3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 -1.1822 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 0.1137 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -1.1348 -3.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 -1.8337 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -3.1267 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -1.6718 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 0.3604 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -0.8870 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -1.3718 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.5899 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 0.4389 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -0.8013 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 2.1630 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.2818 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 1.3464 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 20 35 1 0 35 36 2 0 34 3 1 0 33 7 1 0 31 8 1 0 30 11 1 0 35 16 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 7 45 1 6 8 46 1 1 9 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 11 51 1 6 12 52 1 0 13 53 1 0 15 54 1 0 19 55 1 0 20 56 1 1 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 27 64 1 0 28 65 1 0 29 66 1 0 29 67 1 0 30 68 1 1 31 69 1 6 32 70 1 0 32 71 1 0 33 72 1 6 34 73 1 0 34 74 1 0 M END 3D SDF for NP0016521 (Pactamide B)Mrv1652306242117283D 74 78 0 0 0 0 999 V2000 7.5857 0.2845 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -0.5247 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2423 0.2350 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 0.6370 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 0.3783 2.0803 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0504 -0.3694 2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 1.3795 0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1634 0.5936 0.8248 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4417 1.2231 1.9553 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3850 0.1873 2.3888 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6118 0.0012 1.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5768 -1.0434 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 -0.9717 2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 0.1842 2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 0.7503 4.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 0.7539 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 1.2393 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 1.2497 3.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 1.6857 0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 0.6891 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5429 0.9399 -1.4061 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5239 -0.3490 -2.1795 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1286 -0.7464 -2.6609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6264 -1.7629 -1.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -2.7240 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -3.9482 -1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -2.5094 -2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 -1.6383 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -0.6519 -1.1575 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1527 -0.4591 -0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1687 0.6040 -0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0715 0.2403 -1.4612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2293 1.2294 -1.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5292 0.6564 -1.6473 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9252 0.9846 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 1.3132 -0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9145 1.1587 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 -0.3903 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 0.5844 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -0.8355 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 -1.4584 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 1.3260 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -0.1212 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -1.3146 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 2.4301 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -0.4579 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 1.4919 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 2.1299 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -0.7615 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 0.5083 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 1.0043 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -1.9815 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -1.8733 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 0.1022 4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 2.4568 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 -0.3135 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 1.5266 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4291 1.5594 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 -0.2333 -3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 -1.1822 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 0.1137 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -1.1348 -3.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 -1.8337 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -3.1267 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -1.6718 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 0.3604 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -0.8870 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -1.3718 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.5899 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 0.4389 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -0.8013 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 2.1630 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.2818 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 1.3464 -2.2160 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 20 35 1 0 0 0 0 35 36 2 0 0 0 0 34 3 1 0 0 0 0 33 7 1 0 0 0 0 31 8 1 0 0 0 0 30 11 1 0 0 0 0 35 16 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 6 0 0 0 8 46 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 6 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 15 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 1 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 1 0 0 0 31 69 1 6 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 6 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > <DATABASE_ID> NP0016521 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C([H])/C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]4([H])C([H])([H])C(=C(C([H])([H])O[H])[C@]4([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])/C([H])=C\1/[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,17-21,23,26,32-33H,2,4-6,8,10,12-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9-,27-24-/t17-,18+,19-,20+,21+,23+,26+/m1/s1 > <INCHI_KEY> KWCCJORRKLRCKS-FUFMPVAMSA-N > <FORMULA> C29H38N2O5 > <MOLECULAR_WEIGHT> 494.632 > <EXACT_MASS> 494.278072332 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 55.107736572478316 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1Z,3Z,5R,8S,9S,13R,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,10,18-tetraene-20,27,28-trione > <ALOGPS_LOGP> 2.36 > <JCHEM_LOGP> 2.1436043283333337 > <ALOGPS_LOGS> -4.94 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.51799912303475 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.840563841804829 > <JCHEM_PKA_STRONGEST_BASIC> -0.11419253015615449 > <JCHEM_POLAR_SURFACE_AREA> 115.72999999999999 > <JCHEM_REFRACTIVITY> 141.07519999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.67e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1Z,3Z,5R,8S,9S,13R,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,10,18-tetraene-20,27,28-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016521 (Pactamide B)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 7.5857 0.2845 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -0.5247 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 0.2350 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 0.6370 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 0.3783 2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -0.3694 2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 1.3795 0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1634 0.5936 0.8248 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4417 1.2231 1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 0.1873 2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 0.0012 1.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5768 -1.0434 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 -0.9717 2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 0.1842 2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 0.7503 4.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 0.7539 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 1.2393 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 1.2497 3.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 1.6857 0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 0.6891 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5429 0.9399 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 -0.3490 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -0.7464 -2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -1.7629 -1.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -2.7240 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -3.9482 -1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -2.5094 -2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 -1.6383 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -0.6519 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -0.4591 -0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1687 0.6040 -0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0715 0.2403 -1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 1.2294 -1.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5292 0.6564 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 0.9846 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 1.3132 -0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9145 1.1587 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 -0.3903 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 0.5844 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -0.8355 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 -1.4584 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 1.3260 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -0.1212 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -1.3146 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 2.4301 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -0.4579 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 1.4919 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 2.1299 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -0.7615 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 0.5083 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 1.0043 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -1.9815 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -1.8733 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 0.1022 4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 2.4568 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 -0.3135 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 1.5266 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4291 1.5594 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 -0.2333 -3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 -1.1822 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 0.1137 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -1.1348 -3.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 -1.8337 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -3.1267 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -1.6718 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 0.3604 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -0.8870 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -1.3718 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.5899 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 0.4389 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -0.8013 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 2.1630 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.2818 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 1.3464 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 20 35 1 0 35 36 2 0 34 3 1 0 33 7 1 0 31 8 1 0 30 11 1 0 35 16 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 7 45 1 6 8 46 1 1 9 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 11 51 1 6 12 52 1 0 13 53 1 0 15 54 1 0 19 55 1 0 20 56 1 1 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 27 64 1 0 28 65 1 0 29 66 1 0 29 67 1 0 30 68 1 1 31 69 1 6 32 70 1 0 32 71 1 0 33 72 1 6 34 73 1 0 34 74 1 0 M END PDB for NP0016521 (Pactamide B)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 7.586 0.285 -1.204 0.00 0.00 C+0 HETATM 2 C UNK 0 6.525 -0.525 -0.469 0.00 0.00 C+0 HETATM 3 C UNK 0 5.242 0.235 -0.385 0.00 0.00 C+0 HETATM 4 C UNK 0 4.565 0.637 0.669 0.00 0.00 C+0 HETATM 5 C UNK 0 5.004 0.378 2.080 0.00 0.00 C+0 HETATM 6 O UNK 0 4.050 -0.369 2.781 0.00 0.00 O+0 HETATM 7 C UNK 0 3.310 1.379 0.276 0.00 0.00 C+0 HETATM 8 C UNK 0 2.163 0.594 0.825 0.00 0.00 C+0 HETATM 9 C UNK 0 1.442 1.223 1.955 0.00 0.00 C+0 HETATM 10 C UNK 0 0.385 0.187 2.389 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.612 0.001 1.242 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.577 -1.043 1.563 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.451 -0.972 2.546 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.276 0.184 2.780 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.192 0.750 4.096 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.096 0.754 1.909 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.508 1.239 2.215 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.096 1.250 3.317 0.00 0.00 O+0 HETATM 19 N UNK 0 -5.999 1.686 0.924 0.00 0.00 N+0 HETATM 20 C UNK 0 -5.361 0.689 0.031 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.543 0.940 -1.406 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.524 -0.349 -2.180 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.129 -0.746 -2.661 0.00 0.00 C+0 HETATM 24 N UNK 0 -3.626 -1.763 -1.784 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.622 -2.724 -2.047 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.939 -3.948 -1.760 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.307 -2.509 -2.589 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.405 -1.638 -2.164 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.771 -0.652 -1.157 0.00 0.00 C+0 HETATM 30 C UNK 0 0.153 -0.459 -0.004 0.00 0.00 C+0 HETATM 31 C UNK 0 1.169 0.604 -0.354 0.00 0.00 C+0 HETATM 32 C UNK 0 2.071 0.240 -1.461 0.00 0.00 C+0 HETATM 33 C UNK 0 3.229 1.229 -1.212 0.00 0.00 C+0 HETATM 34 C UNK 0 4.529 0.656 -1.647 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.925 0.985 0.520 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.139 1.313 -0.398 0.00 0.00 O+0 HETATM 37 H UNK 0 7.915 1.159 -0.645 0.00 0.00 H+0 HETATM 38 H UNK 0 8.445 -0.390 -1.351 0.00 0.00 H+0 HETATM 39 H UNK 0 7.128 0.584 -2.167 0.00 0.00 H+0 HETATM 40 H UNK 0 6.891 -0.836 0.522 0.00 0.00 H+0 HETATM 41 H UNK 0 6.409 -1.458 -1.056 0.00 0.00 H+0 HETATM 42 H UNK 0 5.109 1.326 2.646 0.00 0.00 H+0 HETATM 43 H UNK 0 5.983 -0.121 2.143 0.00 0.00 H+0 HETATM 44 H UNK 0 4.129 -1.315 2.544 0.00 0.00 H+0 HETATM 45 H UNK 0 3.342 2.430 0.589 0.00 0.00 H+0 HETATM 46 H UNK 0 2.427 -0.458 1.014 0.00 0.00 H+0 HETATM 47 H UNK 0 2.029 1.492 2.826 0.00 0.00 H+0 HETATM 48 H UNK 0 0.880 2.130 1.583 0.00 0.00 H+0 HETATM 49 H UNK 0 0.921 -0.762 2.528 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.171 0.508 3.265 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.988 1.004 1.063 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.608 -1.982 0.974 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.524 -1.873 3.208 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.285 0.102 4.862 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.607 2.457 0.705 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.672 -0.314 0.348 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.646 1.527 -1.767 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.429 1.559 -1.633 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.246 -0.233 -3.013 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.952 -1.182 -1.548 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.465 0.114 -2.818 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.315 -1.135 -3.711 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.043 -1.834 -0.798 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.997 -3.127 -3.451 0.00 0.00 H+0 HETATM 65 H UNK 0 0.583 -1.672 -2.572 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.903 0.360 -1.632 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.773 -0.887 -0.703 0.00 0.00 H+0 HETATM 68 H UNK 0 0.690 -1.372 0.260 0.00 0.00 H+0 HETATM 69 H UNK 0 0.737 1.590 -0.514 0.00 0.00 H+0 HETATM 70 H UNK 0 1.686 0.439 -2.479 0.00 0.00 H+0 HETATM 71 H UNK 0 2.457 -0.801 -1.413 0.00 0.00 H+0 HETATM 72 H UNK 0 2.988 2.163 -1.744 0.00 0.00 H+0 HETATM 73 H UNK 0 4.378 -0.282 -2.254 0.00 0.00 H+0 HETATM 74 H UNK 0 5.169 1.346 -2.216 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 40 41 CONECT 3 2 4 34 CONECT 4 3 5 7 CONECT 5 4 6 42 43 CONECT 6 5 44 CONECT 7 4 8 33 45 CONECT 8 7 9 31 46 CONECT 9 8 10 47 48 CONECT 10 9 11 49 50 CONECT 11 10 12 30 51 CONECT 12 11 13 52 CONECT 13 12 14 53 CONECT 14 13 15 16 CONECT 15 14 54 CONECT 16 14 17 35 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 55 CONECT 20 19 21 35 56 CONECT 21 20 22 57 58 CONECT 22 21 23 59 60 CONECT 23 22 24 61 62 CONECT 24 23 25 63 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 64 CONECT 28 27 29 65 CONECT 29 28 30 66 67 CONECT 30 29 31 11 68 CONECT 31 30 32 8 69 CONECT 32 31 33 70 71 CONECT 33 32 34 7 72 CONECT 34 33 3 73 74 CONECT 35 20 36 16 CONECT 36 35 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 2 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 10 CONECT 51 11 CONECT 52 12 CONECT 53 13 CONECT 54 15 CONECT 55 19 CONECT 56 20 CONECT 57 21 CONECT 58 21 CONECT 59 22 CONECT 60 22 CONECT 61 23 CONECT 62 23 CONECT 63 24 CONECT 64 27 CONECT 65 28 CONECT 66 29 CONECT 67 29 CONECT 68 30 CONECT 69 31 CONECT 70 32 CONECT 71 32 CONECT 72 33 CONECT 73 34 CONECT 74 34 MASTER 0 0 0 0 0 0 0 0 74 0 156 0 END SMILES for NP0016521 (Pactamide B)[H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C([H])/C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]4([H])C([H])([H])C(=C(C([H])([H])O[H])[C@]4([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])/C([H])=C\1/[H])C([H])([H])C([H])([H])[H] INCHI for NP0016521 (Pactamide B)InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,17-21,23,26,32-33H,2,4-6,8,10,12-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9-,27-24-/t17-,18+,19-,20+,21+,23+,26+/m1/s1 3D Structure for NP0016521 (Pactamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H38N2O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 494.6320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 494.27807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1Z,3Z,5R,8S,9S,13R,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,10,18-tetraene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1Z,3Z,5R,8S,9S,13R,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,10,18-tetraene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC1=C(CO)[C@H]2[C@H](C[C@@H]3[C@@H]2CC[C@@H]2\C=C/C(/O)=C4/C(=O)N[C@@H](CCCNC(=O)\C=C/C[C@@H]32)C4=O)C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,17-21,23,26,32-33H,2,4-6,8,10,12-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9-,27-24-/t17-,18+,19-,20+,21+,23+,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KWCCJORRKLRCKS-FUFMPVAMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |