Showing NP-Card for Ahpatinin F (NP0019463)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 04:58:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:31:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019463 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ahpatinin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ahpatinin F is found in Streptomyces. It was first documented in 1986 (PMID: 3093433). Based on a literature review very few articles have been published on Ahpatinin F (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019463 (Ahpatinin F)Mrv1652307042107483D 112112 0 0 0 0 999 V2000 11.5929 0.6210 1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7049 0.2939 3.1581 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5760 -0.2991 4.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 -0.7683 2.7687 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8130 -0.3064 1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9673 0.8536 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -1.1109 1.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 -0.6185 0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5469 -0.7866 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -1.8392 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 0.1504 0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 -0.0188 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2581 0.6983 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 1.5347 -1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.5312 -0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 1.1989 -1.4705 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5723 1.9660 -2.5951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3105 1.1810 -3.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8870 2.0685 -4.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 0.2398 -4.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 1.8627 -0.8807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8842 2.5738 -1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 0.7784 -0.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4167 1.4446 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 2.6008 0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 0.8025 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 1.3999 0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4647 2.3992 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8807 0.3845 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 -0.7814 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0504 0.6709 1.7247 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0189 -0.3668 2.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5397 -1.0567 0.8648 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3162 -0.1976 -0.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5466 0.9150 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8644 -1.1323 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5132 -1.1328 3.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2410 -1.7016 2.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3361 -2.2585 3.7046 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4647 -3.3681 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5668 -3.5910 1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6077 -4.1731 2.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 0.6124 1.8923 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2873 2.0685 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 0.3783 2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3096 -1.3998 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 -0.8405 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.6266 -3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9866 -2.9797 -3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8343 -3.5495 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -2.7582 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5910 0.9501 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7073 -0.3488 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2126 1.4258 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1825 1.1940 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7490 0.5024 5.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1008 -1.1567 4.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5574 -0.5942 3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1225 -0.9827 3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2304 -1.6672 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 -2.0698 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 0.4495 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 1.0240 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -1.0570 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -0.1837 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.2498 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 2.7858 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 2.5332 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 0.5251 -3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 1.7368 -5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 3.1028 -4.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 2.1303 -4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -0.0770 -5.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -0.6566 -3.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 0.7480 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 2.4348 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 2.0245 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 0.0667 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 0.2312 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 -0.1320 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 2.0409 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3614 2.8210 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 3.1903 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 1.8224 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 1.6638 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9677 0.2467 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3244 -1.8262 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8142 -1.6047 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1689 0.2346 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1844 1.4236 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6458 0.5972 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3650 1.7120 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4475 -1.9429 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0440 -1.5813 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5305 -0.5590 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3046 -0.4557 4.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 -2.1751 3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3471 -1.8678 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 -2.6541 4.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4212 -3.7612 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 0.1023 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 2.3917 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 2.2242 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.7064 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.1169 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 0.5055 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.6358 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 0.2234 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -1.1810 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2587 -3.6333 -4.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 -4.6251 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3896 -3.2754 -0.1405 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 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 34 35 1 0 0 0 0 34 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 12 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 8 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 46 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 7 61 1 0 0 0 0 8 62 1 6 0 0 0 11 63 1 0 0 0 0 12 64 1 1 0 0 0 15 65 1 0 0 0 0 16 66 1 6 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 1 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 1 0 0 0 22 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 1 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 1 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 1 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 36 95 1 0 0 0 0 37 96 1 1 0 0 0 38 97 1 0 0 0 0 39 98 1 0 0 0 0 39 99 1 0 0 0 0 42100 1 0 0 0 0 43101 1 1 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 45107 1 0 0 0 0 47108 1 0 0 0 0 48109 1 0 0 0 0 49110 1 0 0 0 0 50111 1 0 0 0 0 51112 1 0 0 0 0 M END 3D MOL for NP0019463 (Ahpatinin F)RDKit 3D 112112 0 0 0 0 0 0 0 0999 V2000 11.5929 0.6210 1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7049 0.2939 3.1581 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5760 -0.2991 4.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 -0.7683 2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8130 -0.3064 1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9673 0.8536 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -1.1109 1.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 -0.6185 0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5469 -0.7866 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -1.8392 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 0.1504 0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 -0.0188 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2581 0.6983 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 1.5347 -1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.5312 -0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 1.1989 -1.4705 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5723 1.9660 -2.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 1.1810 -3.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8870 2.0685 -4.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 0.2398 -4.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 1.8627 -0.8807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8842 2.5738 -1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 0.7784 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 1.4446 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 2.6008 0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 0.8025 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 1.3999 0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4647 2.3992 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8807 0.3845 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 -0.7814 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0504 0.6709 1.7247 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0189 -0.3668 2.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5397 -1.0567 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3162 -0.1976 -0.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5466 0.9150 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8644 -1.1323 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5132 -1.1328 3.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2410 -1.7016 2.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3361 -2.2585 3.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4647 -3.3681 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5668 -3.5910 1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6077 -4.1731 2.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 0.6124 1.8923 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2873 2.0685 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 0.3783 2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3096 -1.3998 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 -0.8405 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.6266 -3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9866 -2.9797 -3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8343 -3.5495 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -2.7582 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5910 0.9501 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7073 -0.3488 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2126 1.4258 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1825 1.1940 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7490 0.5024 5.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1008 -1.1567 4.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5574 -0.5942 3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1225 -0.9827 3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2304 -1.6672 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 -2.0698 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 0.4495 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 1.0240 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -1.0570 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -0.1837 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.2498 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 2.7858 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 2.5332 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 0.5251 -3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 1.7368 -5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 3.1028 -4.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 2.1303 -4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -0.0770 -5.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -0.6566 -3.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 0.7480 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 2.4348 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 2.0245 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 0.0667 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 0.2312 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 -0.1320 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 2.0409 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3614 2.8210 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 3.1903 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 1.8224 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 1.6638 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9677 0.2467 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3244 -1.8262 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8142 -1.6047 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1689 0.2346 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1844 1.4236 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6458 0.5972 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3650 1.7120 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4475 -1.9429 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0440 -1.5813 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5305 -0.5590 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3046 -0.4557 4.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 -2.1751 3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3471 -1.8678 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 -2.6541 4.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4212 -3.7612 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 0.1023 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 2.3917 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 2.2242 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.7064 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.1169 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 0.5055 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.6358 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 0.2234 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -1.1810 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2587 -3.6333 -4.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 -4.6251 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3896 -3.2754 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 32 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 12 43 1 0 43 44 1 0 43 45 1 0 8 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 46 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 1 3 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 7 61 1 0 8 62 1 6 11 63 1 0 12 64 1 1 15 65 1 0 16 66 1 6 17 67 1 0 17 68 1 0 18 69 1 1 19 70 1 0 19 71 1 0 19 72 1 0 20 73 1 0 20 74 1 0 20 75 1 0 21 76 1 1 22 77 1 0 23 78 1 0 23 79 1 0 26 80 1 0 27 81 1 1 28 82 1 0 28 83 1 0 28 84 1 0 31 85 1 0 32 86 1 1 33 87 1 0 33 88 1 0 34 89 1 1 35 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 36 94 1 0 36 95 1 0 37 96 1 1 38 97 1 0 39 98 1 0 39 99 1 0 42100 1 0 43101 1 1 44102 1 0 44103 1 0 44104 1 0 45105 1 0 45106 1 0 45107 1 0 47108 1 0 48109 1 0 49110 1 0 50111 1 0 51112 1 0 M END 3D SDF for NP0019463 (Ahpatinin F)Mrv1652307042107483D 112112 0 0 0 0 999 V2000 11.5929 0.6210 1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7049 0.2939 3.1581 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5760 -0.2991 4.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 -0.7683 2.7687 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8130 -0.3064 1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9673 0.8536 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -1.1109 1.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 -0.6185 0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5469 -0.7866 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -1.8392 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 0.1504 0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 -0.0188 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2581 0.6983 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 1.5347 -1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.5312 -0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 1.1989 -1.4705 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5723 1.9660 -2.5951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3105 1.1810 -3.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8870 2.0685 -4.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 0.2398 -4.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 1.8627 -0.8807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8842 2.5738 -1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 0.7784 -0.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4167 1.4446 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 2.6008 0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 0.8025 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 1.3999 0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4647 2.3992 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8807 0.3845 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 -0.7814 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0504 0.6709 1.7247 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0189 -0.3668 2.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5397 -1.0567 0.8648 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3162 -0.1976 -0.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5466 0.9150 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8644 -1.1323 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5132 -1.1328 3.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2410 -1.7016 2.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3361 -2.2585 3.7046 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4647 -3.3681 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5668 -3.5910 1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6077 -4.1731 2.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 0.6124 1.8923 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2873 2.0685 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 0.3783 2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3096 -1.3998 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 -0.8405 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.6266 -3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9866 -2.9797 -3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8343 -3.5495 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -2.7582 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5910 0.9501 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7073 -0.3488 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2126 1.4258 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1825 1.1940 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7490 0.5024 5.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1008 -1.1567 4.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5574 -0.5942 3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1225 -0.9827 3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2304 -1.6672 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 -2.0698 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 0.4495 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 1.0240 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -1.0570 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -0.1837 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.2498 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 2.7858 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 2.5332 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 0.5251 -3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 1.7368 -5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 3.1028 -4.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 2.1303 -4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -0.0770 -5.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -0.6566 -3.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 0.7480 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 2.4348 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 2.0245 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 0.0667 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 0.2312 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 -0.1320 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 2.0409 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3614 2.8210 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 3.1903 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 1.8224 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 1.6638 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9677 0.2467 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3244 -1.8262 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8142 -1.6047 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1689 0.2346 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1844 1.4236 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6458 0.5972 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3650 1.7120 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4475 -1.9429 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0440 -1.5813 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5305 -0.5590 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3046 -0.4557 4.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 -2.1751 3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3471 -1.8678 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 -2.6541 4.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4212 -3.7612 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 0.1023 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 2.3917 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 2.2242 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.7064 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.1169 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 0.5055 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.6358 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 0.2234 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -1.1810 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2587 -3.6333 -4.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 -4.6251 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3896 -3.2754 -0.1405 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 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 34 35 1 0 0 0 0 34 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 12 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 8 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 46 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 7 61 1 0 0 0 0 8 62 1 6 0 0 0 11 63 1 0 0 0 0 12 64 1 1 0 0 0 15 65 1 0 0 0 0 16 66 1 6 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 1 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 1 0 0 0 22 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 1 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 1 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 1 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 36 95 1 0 0 0 0 37 96 1 1 0 0 0 38 97 1 0 0 0 0 39 98 1 0 0 0 0 39 99 1 0 0 0 0 42100 1 0 0 0 0 43101 1 1 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 45107 1 0 0 0 0 47108 1 0 0 0 0 48109 1 0 0 0 0 49110 1 0 0 0 0 50111 1 0 0 0 0 51112 1 0 0 0 0 M END > <DATABASE_ID> NP0019463 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H61N5O9/c1-20(2)15-26(28(43)18-31(46)38-24(9)35(49)39-27(16-21(3)4)29(44)19-32(47)48)40-36(50)33(23(7)8)42-37(51)34(25-13-11-10-12-14-25)41-30(45)17-22(5)6/h10-14,20-24,26-29,33-34,43-44H,15-19H2,1-9H3,(H,38,46)(H,39,49)(H,40,50)(H,41,45)(H,42,51)(H,47,48)/t24-,26+,27-,28-,29+,33-,34-/m0/s1 > <INCHI_KEY> MRXGDZORFRGURD-NRTIAEHWSA-N > <FORMULA> C37H61N5O9 > <MOLECULAR_WEIGHT> 719.921 > <EXACT_MASS> 719.446928564 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 80.28033381963277 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4S)-3-hydroxy-4-[(2S)-2-[(3S,4R)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-2-(3-methylbutanamido)-2-phenylacetamido]butanamido]heptanamido]propanamido]-6-methylheptanoic acid > <ALOGPS_LOGP> 1.66 > <JCHEM_LOGP> 2.1985407573333333 > <ALOGPS_LOGS> -4.59 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.003021288545108 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.315684426589425 > <JCHEM_PKA_STRONGEST_BASIC> -3.079556778213645 > <JCHEM_POLAR_SURFACE_AREA> 223.26 > <JCHEM_REFRACTIVITY> 190.28760000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.85e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,4S)-3-hydroxy-4-[(2S)-2-[(3S,4R)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-2-(3-methylbutanamido)-2-phenylacetamido]butanamido]heptanamido]propanamido]-6-methylheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0019463 (Ahpatinin F)RDKit 3D 112112 0 0 0 0 0 0 0 0999 V2000 11.5929 0.6210 1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7049 0.2939 3.1581 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5760 -0.2991 4.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 -0.7683 2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8130 -0.3064 1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9673 0.8536 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -1.1109 1.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 -0.6185 0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5469 -0.7866 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -1.8392 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 0.1504 0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 -0.0188 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2581 0.6983 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 1.5347 -1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.5312 -0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 1.1989 -1.4705 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5723 1.9660 -2.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 1.1810 -3.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8870 2.0685 -4.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 0.2398 -4.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 1.8627 -0.8807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8842 2.5738 -1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 0.7784 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 1.4446 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 2.6008 0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 0.8025 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 1.3999 0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4647 2.3992 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8807 0.3845 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 -0.7814 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0504 0.6709 1.7247 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0189 -0.3668 2.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5397 -1.0567 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3162 -0.1976 -0.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5466 0.9150 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8644 -1.1323 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5132 -1.1328 3.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2410 -1.7016 2.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3361 -2.2585 3.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4647 -3.3681 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5668 -3.5910 1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6077 -4.1731 2.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 0.6124 1.8923 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2873 2.0685 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 0.3783 2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3096 -1.3998 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 -0.8405 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.6266 -3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9866 -2.9797 -3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8343 -3.5495 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -2.7582 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5910 0.9501 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7073 -0.3488 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2126 1.4258 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1825 1.1940 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7490 0.5024 5.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1008 -1.1567 4.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5574 -0.5942 3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1225 -0.9827 3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2304 -1.6672 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 -2.0698 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 0.4495 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 1.0240 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -1.0570 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -0.1837 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.2498 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 2.7858 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 2.5332 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 0.5251 -3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 1.7368 -5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 3.1028 -4.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 2.1303 -4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -0.0770 -5.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -0.6566 -3.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 0.7480 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 2.4348 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 2.0245 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 0.0667 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 0.2312 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 -0.1320 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 2.0409 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3614 2.8210 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 3.1903 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 1.8224 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 1.6638 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9677 0.2467 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3244 -1.8262 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8142 -1.6047 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1689 0.2346 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1844 1.4236 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6458 0.5972 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3650 1.7120 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4475 -1.9429 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0440 -1.5813 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5305 -0.5590 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3046 -0.4557 4.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 -2.1751 3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3471 -1.8678 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 -2.6541 4.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4212 -3.7612 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 0.1023 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 2.3917 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 2.2242 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.7064 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.1169 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 0.5055 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.6358 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 0.2234 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -1.1810 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2587 -3.6333 -4.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 -4.6251 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3896 -3.2754 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 32 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 12 43 1 0 43 44 1 0 43 45 1 0 8 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 46 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 1 3 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 7 61 1 0 8 62 1 6 11 63 1 0 12 64 1 1 15 65 1 0 16 66 1 6 17 67 1 0 17 68 1 0 18 69 1 1 19 70 1 0 19 71 1 0 19 72 1 0 20 73 1 0 20 74 1 0 20 75 1 0 21 76 1 1 22 77 1 0 23 78 1 0 23 79 1 0 26 80 1 0 27 81 1 1 28 82 1 0 28 83 1 0 28 84 1 0 31 85 1 0 32 86 1 1 33 87 1 0 33 88 1 0 34 89 1 1 35 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 36 94 1 0 36 95 1 0 37 96 1 1 38 97 1 0 39 98 1 0 39 99 1 0 42100 1 0 43101 1 1 44102 1 0 44103 1 0 44104 1 0 45105 1 0 45106 1 0 45107 1 0 47108 1 0 48109 1 0 49110 1 0 50111 1 0 51112 1 0 M END PDB for NP0019463 (Ahpatinin F)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 11.593 0.621 1.972 0.00 0.00 C+0 HETATM 2 C UNK 0 10.705 0.294 3.158 0.00 0.00 C+0 HETATM 3 C UNK 0 11.576 -0.299 4.237 0.00 0.00 C+0 HETATM 4 C UNK 0 9.674 -0.768 2.769 0.00 0.00 C+0 HETATM 5 C UNK 0 8.813 -0.306 1.674 0.00 0.00 C+0 HETATM 6 O UNK 0 8.967 0.854 1.211 0.00 0.00 O+0 HETATM 7 N UNK 0 7.796 -1.111 1.097 0.00 0.00 N+0 HETATM 8 C UNK 0 6.957 -0.619 0.018 0.00 0.00 C+0 HETATM 9 C UNK 0 5.547 -0.787 0.409 0.00 0.00 C+0 HETATM 10 O UNK 0 5.232 -1.839 1.032 0.00 0.00 O+0 HETATM 11 N UNK 0 4.543 0.150 0.131 0.00 0.00 N+0 HETATM 12 C UNK 0 3.131 -0.019 0.504 0.00 0.00 C+0 HETATM 13 C UNK 0 2.258 0.698 -0.437 0.00 0.00 C+0 HETATM 14 O UNK 0 2.842 1.535 -1.187 0.00 0.00 O+0 HETATM 15 N UNK 0 0.865 0.531 -0.566 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.010 1.199 -1.470 0.00 0.00 C+0 HETATM 17 C UNK 0 0.572 1.966 -2.595 0.00 0.00 C+0 HETATM 18 C UNK 0 1.311 1.181 -3.624 0.00 0.00 C+0 HETATM 19 C UNK 0 1.887 2.068 -4.716 0.00 0.00 C+0 HETATM 20 C UNK 0 0.336 0.240 -4.370 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.211 1.863 -0.881 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.884 2.574 -1.911 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.254 0.778 -0.522 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.417 1.445 0.083 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.293 2.601 0.598 0.00 0.00 O+0 HETATM 26 N UNK 0 -4.678 0.803 0.093 0.00 0.00 N+0 HETATM 27 C UNK 0 -5.878 1.400 0.705 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.465 2.399 -0.318 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.881 0.385 0.998 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.675 -0.781 0.589 0.00 0.00 O+0 HETATM 31 N UNK 0 -8.050 0.671 1.725 0.00 0.00 N+0 HETATM 32 C UNK 0 -9.019 -0.367 2.034 0.00 0.00 C+0 HETATM 33 C UNK 0 -9.540 -1.057 0.865 0.00 0.00 C+0 HETATM 34 C UNK 0 -10.316 -0.198 -0.131 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.547 0.915 -0.742 0.00 0.00 C+0 HETATM 36 C UNK 0 -10.864 -1.132 -1.189 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.513 -1.133 3.195 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.241 -1.702 2.911 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.336 -2.259 3.705 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.465 -3.368 2.757 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.567 -3.591 1.900 0.00 0.00 O+0 HETATM 42 O UNK 0 -10.608 -4.173 2.826 0.00 0.00 O+0 HETATM 43 C UNK 0 2.949 0.612 1.892 0.00 0.00 C+0 HETATM 44 C UNK 0 3.287 2.068 1.884 0.00 0.00 C+0 HETATM 45 C UNK 0 1.570 0.378 2.417 0.00 0.00 C+0 HETATM 46 C UNK 0 7.310 -1.400 -1.192 0.00 0.00 C+0 HETATM 47 C UNK 0 7.470 -0.841 -2.442 0.00 0.00 C+0 HETATM 48 C UNK 0 7.810 -1.627 -3.550 0.00 0.00 C+0 HETATM 49 C UNK 0 7.987 -2.980 -3.379 0.00 0.00 C+0 HETATM 50 C UNK 0 7.834 -3.550 -2.161 0.00 0.00 C+0 HETATM 51 C UNK 0 7.496 -2.758 -1.071 0.00 0.00 C+0 HETATM 52 H UNK 0 12.591 0.950 2.380 0.00 0.00 H+0 HETATM 53 H UNK 0 11.707 -0.349 1.403 0.00 0.00 H+0 HETATM 54 H UNK 0 11.213 1.426 1.339 0.00 0.00 H+0 HETATM 55 H UNK 0 10.182 1.194 3.557 0.00 0.00 H+0 HETATM 56 H UNK 0 11.749 0.502 5.011 0.00 0.00 H+0 HETATM 57 H UNK 0 11.101 -1.157 4.760 0.00 0.00 H+0 HETATM 58 H UNK 0 12.557 -0.594 3.799 0.00 0.00 H+0 HETATM 59 H UNK 0 9.123 -0.983 3.710 0.00 0.00 H+0 HETATM 60 H UNK 0 10.230 -1.667 2.452 0.00 0.00 H+0 HETATM 61 H UNK 0 7.655 -2.070 1.461 0.00 0.00 H+0 HETATM 62 H UNK 0 7.245 0.450 -0.178 0.00 0.00 H+0 HETATM 63 H UNK 0 4.784 1.024 -0.372 0.00 0.00 H+0 HETATM 64 H UNK 0 2.910 -1.057 0.588 0.00 0.00 H+0 HETATM 65 H UNK 0 0.370 -0.184 0.077 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.508 0.250 -2.022 0.00 0.00 H+0 HETATM 67 H UNK 0 1.210 2.786 -2.196 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.242 2.533 -3.156 0.00 0.00 H+0 HETATM 69 H UNK 0 2.082 0.525 -3.257 0.00 0.00 H+0 HETATM 70 H UNK 0 1.612 1.737 -5.737 0.00 0.00 H+0 HETATM 71 H UNK 0 1.492 3.103 -4.552 0.00 0.00 H+0 HETATM 72 H UNK 0 2.997 2.130 -4.640 0.00 0.00 H+0 HETATM 73 H UNK 0 0.896 -0.077 -5.281 0.00 0.00 H+0 HETATM 74 H UNK 0 0.202 -0.657 -3.765 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.571 0.748 -4.696 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.008 2.435 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.518 2.025 -2.401 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.818 0.067 0.207 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.511 0.231 -1.474 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.785 -0.132 -0.346 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.599 2.041 1.581 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.361 2.821 0.150 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.696 3.190 -0.530 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.694 1.822 -1.220 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.229 1.664 2.068 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.968 0.247 2.417 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.324 -1.826 1.163 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.814 -1.605 0.227 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.169 0.235 0.446 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.184 1.424 -1.533 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.646 0.597 -1.276 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.365 1.712 0.003 0.00 0.00 H+0 HETATM 93 H UNK 0 -11.447 -1.943 -0.674 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.044 -1.581 -1.760 0.00 0.00 H+0 HETATM 95 H UNK 0 -11.531 -0.559 -1.843 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.305 -0.456 4.067 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.876 -2.175 3.688 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.347 -1.868 4.025 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.812 -2.654 4.629 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.421 -3.761 2.340 0.00 0.00 H+0 HETATM 101 H UNK 0 3.653 0.102 2.592 0.00 0.00 H+0 HETATM 102 H UNK 0 3.783 2.392 2.840 0.00 0.00 H+0 HETATM 103 H UNK 0 4.005 2.224 1.042 0.00 0.00 H+0 HETATM 104 H UNK 0 2.381 2.706 1.779 0.00 0.00 H+0 HETATM 105 H UNK 0 0.834 1.117 1.988 0.00 0.00 H+0 HETATM 106 H UNK 0 1.529 0.505 3.539 0.00 0.00 H+0 HETATM 107 H UNK 0 1.201 -0.636 2.241 0.00 0.00 H+0 HETATM 108 H UNK 0 7.333 0.223 -2.583 0.00 0.00 H+0 HETATM 109 H UNK 0 7.937 -1.181 -4.536 0.00 0.00 H+0 HETATM 110 H UNK 0 8.259 -3.633 -4.223 0.00 0.00 H+0 HETATM 111 H UNK 0 7.977 -4.625 -2.032 0.00 0.00 H+0 HETATM 112 H UNK 0 7.390 -3.275 -0.141 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 4 55 CONECT 3 2 56 57 58 CONECT 4 2 5 59 60 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 61 CONECT 8 7 9 46 62 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 63 CONECT 12 11 13 43 64 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 65 CONECT 16 15 17 21 66 CONECT 17 16 18 67 68 CONECT 18 17 19 20 69 CONECT 19 18 70 71 72 CONECT 20 18 73 74 75 CONECT 21 16 22 23 76 CONECT 22 21 77 CONECT 23 21 24 78 79 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 80 CONECT 27 26 28 29 81 CONECT 28 27 82 83 84 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 85 CONECT 32 31 33 37 86 CONECT 33 32 34 87 88 CONECT 34 33 35 36 89 CONECT 35 34 90 91 92 CONECT 36 34 93 94 95 CONECT 37 32 38 39 96 CONECT 38 37 97 CONECT 39 37 40 98 99 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 100 CONECT 43 12 44 45 101 CONECT 44 43 102 103 104 CONECT 45 43 105 106 107 CONECT 46 8 47 51 CONECT 47 46 48 108 CONECT 48 47 49 109 CONECT 49 48 50 110 CONECT 50 49 51 111 CONECT 51 50 46 112 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 3 CONECT 59 4 CONECT 60 4 CONECT 61 7 CONECT 62 8 CONECT 63 11 CONECT 64 12 CONECT 65 15 CONECT 66 16 CONECT 67 17 CONECT 68 17 CONECT 69 18 CONECT 70 19 CONECT 71 19 CONECT 72 19 CONECT 73 20 CONECT 74 20 CONECT 75 20 CONECT 76 21 CONECT 77 22 CONECT 78 23 CONECT 79 23 CONECT 80 26 CONECT 81 27 CONECT 82 28 CONECT 83 28 CONECT 84 28 CONECT 85 31 CONECT 86 32 CONECT 87 33 CONECT 88 33 CONECT 89 34 CONECT 90 35 CONECT 91 35 CONECT 92 35 CONECT 93 36 CONECT 94 36 CONECT 95 36 CONECT 96 37 CONECT 97 38 CONECT 98 39 CONECT 99 39 CONECT 100 42 CONECT 101 43 CONECT 102 44 CONECT 103 44 CONECT 104 44 CONECT 105 45 CONECT 106 45 CONECT 107 45 CONECT 108 47 CONECT 109 48 CONECT 110 49 CONECT 111 50 CONECT 112 51 MASTER 0 0 0 0 0 0 0 0 112 0 224 0 END SMILES for NP0019463 (Ahpatinin F)[H]OC(=O)C([H])([H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0019463 (Ahpatinin F)InChI=1S/C37H61N5O9/c1-20(2)15-26(28(43)18-31(46)38-24(9)35(49)39-27(16-21(3)4)29(44)19-32(47)48)40-36(50)33(23(7)8)42-37(51)34(25-13-11-10-12-14-25)41-30(45)17-22(5)6/h10-14,20-24,26-29,33-34,43-44H,15-19H2,1-9H3,(H,38,46)(H,39,49)(H,40,50)(H,41,45)(H,42,51)(H,47,48)/t24-,26+,27-,28-,29+,33-,34-/m0/s1 3D Structure for NP0019463 (Ahpatinin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H61N5O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 719.9210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 719.44693 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,4S)-3-hydroxy-4-[(2S)-2-[(3S,4R)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-2-(3-methylbutanamido)-2-phenylacetamido]butanamido]heptanamido]propanamido]-6-methylheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,4S)-3-hydroxy-4-[(2S)-2-[(3S,4R)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-2-(3-methylbutanamido)-2-phenylacetamido]butanamido]heptanamido]propanamido]-6-methylheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C1=CC=CC=C1)C(C)C)[C@H](O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H61N5O9/c1-20(2)15-26(28(43)18-31(46)38-24(9)35(49)39-27(16-21(3)4)29(44)19-32(47)48)40-36(50)33(23(7)8)42-37(51)34(25-13-11-10-12-14-25)41-30(45)17-22(5)6/h10-14,20-24,26-29,33-34,43-44H,15-19H2,1-9H3,(H,38,46)(H,39,49)(H,40,50)(H,41,45)(H,42,51)(H,47,48)/t24-,26+,27-,28-,29+,33-,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MRXGDZORFRGURD-NRTIAEHWSA-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 | NPA021368 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00017794 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443264 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589300 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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