Showing NP-Card for Ahpatinin Pr (NP0012974)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:29:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:13:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ahpatinin Pr | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ahpatinin Pr is found in Streptomyces sp. It was first documented in 2014 (PMID: 24960234). Based on a literature review very few articles have been published on CHEMBL3314608. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012974 (Ahpatinin Pr)Mrv1652307012122013D 106106 0 0 0 0 999 V2000 -11.8369 1.8661 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6060 2.0289 -1.1406 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5860 1.0398 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7472 0.3064 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4102 0.8785 -1.5711 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4016 -0.1234 -1.1854 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0624 0.4779 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6796 1.3413 -1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 0.0824 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.6026 0.3062 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0702 -0.4663 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -1.5850 1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -0.4331 1.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -1.5570 1.7160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5751 -2.1871 2.8936 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7470 -1.4097 4.1363 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5783 -0.1871 4.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -1.0811 4.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -2.5714 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8386 -3.0387 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -2.2741 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7096 -2.1231 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -2.2593 1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -1.8401 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -1.6960 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8904 -3.0645 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -0.6821 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 -0.0952 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 -0.3691 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 0.5422 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2503 1.8121 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2712 2.7857 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 3.6927 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8902 4.6051 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1638 4.6040 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5184 3.7133 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5406 2.8302 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6656 -0.1071 -0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0180 -0.5548 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.2052 -1.4383 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0332 -1.9005 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7640 -2.1101 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5040 -2.3683 -2.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 1.9015 1.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6827 1.8829 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 2.6110 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 -1.1970 -2.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3108 -2.2598 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0607 -0.6516 -3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7419 1.6496 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7335 0.9756 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9962 2.7249 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1621 3.0434 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9226 2.0416 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2821 1.4715 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7221 -0.5398 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 -0.6127 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 0.8795 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 0.4681 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -1.1630 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -2.6649 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -3.1237 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -2.1003 4.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 0.1351 5.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -0.3778 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.6811 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -1.2624 5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -0.0077 4.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -1.6936 4.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -3.5457 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9618 -2.6650 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -3.0117 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -1.2841 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -1.7274 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.4365 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -2.9415 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -3.3934 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -3.8045 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -0.8797 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 0.8839 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 1.6366 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 2.2960 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 3.6974 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 5.3378 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8858 5.3327 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5064 3.7158 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 2.1176 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 0.6546 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -0.1563 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4990 -0.8100 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9511 -1.9605 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5201 -2.3827 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 2.5745 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 0.8761 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5485 2.5860 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 2.1384 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 2.4033 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 2.3770 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 3.7353 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3405 -1.7383 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3071 -2.5927 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -3.1602 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -1.8902 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5485 0.2888 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 -0.5881 -3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4335 -1.4145 -4.3738 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 10 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 6 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 37 32 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 0 0 0 0 2 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 1 0 0 0 9 57 1 0 0 0 0 10 58 1 6 0 0 0 13 59 1 0 0 0 0 14 60 1 1 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 63 1 1 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 1 0 0 0 20 71 1 0 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 1 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 6 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 6 0 0 0 39 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 6 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 47100 1 6 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 49104 1 0 0 0 0 49105 1 0 0 0 0 49106 1 0 0 0 0 M END 3D MOL for NP0012974 (Ahpatinin Pr)RDKit 3D 106106 0 0 0 0 0 0 0 0999 V2000 -11.8369 1.8661 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6060 2.0289 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5860 1.0398 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7472 0.3064 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4102 0.8785 -1.5711 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4016 -0.1234 -1.1854 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0624 0.4779 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6796 1.3413 -1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 0.0824 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.6026 0.3062 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0702 -0.4663 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -1.5850 1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -0.4331 1.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -1.5570 1.7160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5751 -2.1871 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.4097 4.1363 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5783 -0.1871 4.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -1.0811 4.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -2.5714 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8386 -3.0387 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -2.2741 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -2.1231 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -2.2593 1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -1.8401 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -1.6960 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8904 -3.0645 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -0.6821 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 -0.0952 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 -0.3691 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 0.5422 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2503 1.8121 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2712 2.7857 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 3.6927 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8902 4.6051 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1638 4.6040 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5184 3.7133 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5406 2.8302 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6656 -0.1071 -0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0180 -0.5548 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.2052 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0332 -1.9005 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7640 -2.1101 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5040 -2.3683 -2.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 1.9015 1.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6827 1.8829 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 2.6110 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 -1.1970 -2.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3108 -2.2598 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0607 -0.6516 -3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7419 1.6496 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7335 0.9756 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9962 2.7249 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1621 3.0434 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9226 2.0416 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2821 1.4715 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7221 -0.5398 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 -0.6127 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 0.8795 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 0.4681 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -1.1630 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -2.6649 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -3.1237 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -2.1003 4.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 0.1351 5.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -0.3778 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.6811 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -1.2624 5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -0.0077 4.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -1.6936 4.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -3.5457 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9618 -2.6650 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -3.0117 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -1.2841 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -1.7274 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.4365 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -2.9415 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -3.3934 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -3.8045 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -0.8797 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 0.8839 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 1.6366 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 2.2960 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 3.6974 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 5.3378 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8858 5.3327 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5064 3.7158 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 2.1176 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 0.6546 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -0.1563 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4990 -0.8100 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9511 -1.9605 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5201 -2.3827 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 2.5745 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 0.8761 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5485 2.5860 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 2.1384 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 2.4033 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 2.3770 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 3.7353 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3405 -1.7383 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3071 -2.5927 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -3.1602 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -1.8902 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5485 0.2888 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 -0.5881 -3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4335 -1.4145 -4.3738 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 14 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 30 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 10 44 1 0 44 45 1 0 44 46 1 0 6 47 1 0 47 48 1 0 47 49 1 0 37 32 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 5 55 1 0 6 56 1 1 9 57 1 0 10 58 1 6 13 59 1 0 14 60 1 1 15 61 1 0 15 62 1 0 16 63 1 1 17 64 1 0 17 65 1 0 17 66 1 0 18 67 1 0 18 68 1 0 18 69 1 0 19 70 1 1 20 71 1 0 21 72 1 0 21 73 1 0 24 74 1 0 25 75 1 1 26 76 1 0 26 77 1 0 26 78 1 0 29 79 1 0 30 80 1 6 31 81 1 0 31 82 1 0 33 83 1 0 34 84 1 0 35 85 1 0 36 86 1 0 37 87 1 0 38 88 1 6 39 89 1 0 40 90 1 0 40 91 1 0 43 92 1 0 44 93 1 6 45 94 1 0 45 95 1 0 45 96 1 0 46 97 1 0 46 98 1 0 46 99 1 0 47100 1 6 48101 1 0 48102 1 0 48103 1 0 49104 1 0 49105 1 0 49106 1 0 M END 3D SDF for NP0012974 (Ahpatinin Pr)Mrv1652307012122013D 106106 0 0 0 0 999 V2000 -11.8369 1.8661 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6060 2.0289 -1.1406 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5860 1.0398 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7472 0.3064 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4102 0.8785 -1.5711 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4016 -0.1234 -1.1854 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0624 0.4779 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6796 1.3413 -1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 0.0824 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.6026 0.3062 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0702 -0.4663 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -1.5850 1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -0.4331 1.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -1.5570 1.7160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5751 -2.1871 2.8936 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7470 -1.4097 4.1363 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5783 -0.1871 4.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -1.0811 4.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -2.5714 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8386 -3.0387 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -2.2741 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7096 -2.1231 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -2.2593 1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -1.8401 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -1.6960 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8904 -3.0645 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -0.6821 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 -0.0952 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 -0.3691 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 0.5422 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2503 1.8121 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2712 2.7857 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 3.6927 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8902 4.6051 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1638 4.6040 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5184 3.7133 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5406 2.8302 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6656 -0.1071 -0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0180 -0.5548 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.2052 -1.4383 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0332 -1.9005 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7640 -2.1101 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5040 -2.3683 -2.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 1.9015 1.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6827 1.8829 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 2.6110 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 -1.1970 -2.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3108 -2.2598 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0607 -0.6516 -3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7419 1.6496 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7335 0.9756 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9962 2.7249 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1621 3.0434 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9226 2.0416 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2821 1.4715 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7221 -0.5398 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 -0.6127 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 0.8795 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 0.4681 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -1.1630 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -2.6649 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -3.1237 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -2.1003 4.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 0.1351 5.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -0.3778 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.6811 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -1.2624 5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -0.0077 4.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -1.6936 4.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -3.5457 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9618 -2.6650 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -3.0117 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -1.2841 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -1.7274 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.4365 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -2.9415 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -3.3934 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -3.8045 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -0.8797 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 0.8839 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 1.6366 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 2.2960 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 3.6974 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 5.3378 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8858 5.3327 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5064 3.7158 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 2.1176 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 0.6546 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -0.1563 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4990 -0.8100 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9511 -1.9605 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5201 -2.3827 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 2.5745 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 0.8761 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5485 2.5860 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 2.1384 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 2.4033 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 2.3770 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 3.7353 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3405 -1.7383 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3071 -2.5927 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -3.1602 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -1.8902 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5485 0.2888 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 -0.5881 -3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4335 -1.4145 -4.3738 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 10 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 6 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 37 32 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 0 0 0 0 2 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 1 0 0 0 9 57 1 0 0 0 0 10 58 1 6 0 0 0 13 59 1 0 0 0 0 14 60 1 1 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 63 1 1 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 1 0 0 0 20 71 1 0 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 1 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 6 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 6 0 0 0 39 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 6 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 47100 1 6 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 49104 1 0 0 0 0 49105 1 0 0 0 0 49106 1 0 0 0 0 M END > <DATABASE_ID> NP0012974 > <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])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[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])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C35H57N5O9/c1-9-28(43)39-31(20(4)5)35(49)40-32(21(6)7)34(48)38-24(15-19(2)3)26(41)17-29(44)36-22(8)33(47)37-25(27(42)18-30(45)46)16-23-13-11-10-12-14-23/h10-14,19-22,24-27,31-32,41-42H,9,15-18H2,1-8H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)/t22-,24-,25-,26-,27-,31-,32-/m0/s1 > <INCHI_KEY> INJPRCNVIPVODC-HEBMBFTFSA-N > <FORMULA> C35H57N5O9 > <MOLECULAR_WEIGHT> 691.867 > <EXACT_MASS> 691.415628435 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 76.35768437483682 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-propanamidobutanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoic acid > <ALOGPS_LOGP> 1.27 > <JCHEM_LOGP> 1.388999265999999 > <ALOGPS_LOGS> -4.34 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.20928575054367 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.247986596700967 > <JCHEM_PKA_STRONGEST_BASIC> -3.0795567782112707 > <JCHEM_POLAR_SURFACE_AREA> 223.26 > <JCHEM_REFRACTIVITY> 181.2150000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.19e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-propanamidobutanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012974 (Ahpatinin Pr)RDKit 3D 106106 0 0 0 0 0 0 0 0999 V2000 -11.8369 1.8661 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6060 2.0289 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5860 1.0398 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7472 0.3064 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4102 0.8785 -1.5711 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4016 -0.1234 -1.1854 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0624 0.4779 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6796 1.3413 -1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 0.0824 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.6026 0.3062 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0702 -0.4663 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -1.5850 1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -0.4331 1.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -1.5570 1.7160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5751 -2.1871 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.4097 4.1363 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5783 -0.1871 4.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -1.0811 4.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -2.5714 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8386 -3.0387 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -2.2741 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -2.1231 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -2.2593 1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -1.8401 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -1.6960 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8904 -3.0645 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -0.6821 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 -0.0952 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 -0.3691 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 0.5422 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2503 1.8121 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2712 2.7857 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 3.6927 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8902 4.6051 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1638 4.6040 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5184 3.7133 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5406 2.8302 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6656 -0.1071 -0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0180 -0.5548 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.2052 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0332 -1.9005 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7640 -2.1101 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5040 -2.3683 -2.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 1.9015 1.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6827 1.8829 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 2.6110 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 -1.1970 -2.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3108 -2.2598 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0607 -0.6516 -3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7419 1.6496 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7335 0.9756 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9962 2.7249 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1621 3.0434 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9226 2.0416 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2821 1.4715 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7221 -0.5398 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 -0.6127 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 0.8795 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 0.4681 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -1.1630 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -2.6649 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -3.1237 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -2.1003 4.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 0.1351 5.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -0.3778 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.6811 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -1.2624 5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -0.0077 4.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -1.6936 4.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -3.5457 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9618 -2.6650 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -3.0117 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -1.2841 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -1.7274 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.4365 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -2.9415 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -3.3934 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -3.8045 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -0.8797 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 0.8839 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 1.6366 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 2.2960 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 3.6974 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 5.3378 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8858 5.3327 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5064 3.7158 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 2.1176 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 0.6546 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -0.1563 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4990 -0.8100 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9511 -1.9605 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5201 -2.3827 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 2.5745 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 0.8761 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5485 2.5860 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 2.1384 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 2.4033 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 2.3770 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 3.7353 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3405 -1.7383 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3071 -2.5927 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -3.1602 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -1.8902 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5485 0.2888 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 -0.5881 -3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4335 -1.4145 -4.3738 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 14 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 30 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 10 44 1 0 44 45 1 0 44 46 1 0 6 47 1 0 47 48 1 0 47 49 1 0 37 32 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 5 55 1 0 6 56 1 1 9 57 1 0 10 58 1 6 13 59 1 0 14 60 1 1 15 61 1 0 15 62 1 0 16 63 1 1 17 64 1 0 17 65 1 0 17 66 1 0 18 67 1 0 18 68 1 0 18 69 1 0 19 70 1 1 20 71 1 0 21 72 1 0 21 73 1 0 24 74 1 0 25 75 1 1 26 76 1 0 26 77 1 0 26 78 1 0 29 79 1 0 30 80 1 6 31 81 1 0 31 82 1 0 33 83 1 0 34 84 1 0 35 85 1 0 36 86 1 0 37 87 1 0 38 88 1 6 39 89 1 0 40 90 1 0 40 91 1 0 43 92 1 0 44 93 1 6 45 94 1 0 45 95 1 0 45 96 1 0 46 97 1 0 46 98 1 0 46 99 1 0 47100 1 6 48101 1 0 48102 1 0 48103 1 0 49104 1 0 49105 1 0 49106 1 0 M END PDB for NP0012974 (Ahpatinin Pr)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -11.837 1.866 -0.274 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.606 2.029 -1.141 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.586 1.040 -0.793 0.00 0.00 C+0 HETATM 4 O UNK 0 -9.747 0.306 0.219 0.00 0.00 O+0 HETATM 5 N UNK 0 -8.410 0.879 -1.571 0.00 0.00 N+0 HETATM 6 C UNK 0 -7.402 -0.123 -1.185 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.062 0.478 -1.029 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.680 1.341 -1.886 0.00 0.00 O+0 HETATM 9 N UNK 0 -5.265 0.082 0.049 0.00 0.00 N+0 HETATM 10 C UNK 0 -3.887 0.603 0.306 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.070 -0.466 0.858 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.722 -1.585 1.045 0.00 0.00 O+0 HETATM 13 N UNK 0 -1.703 -0.433 1.196 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.960 -1.557 1.716 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.575 -2.187 2.894 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.747 -1.410 4.136 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.578 -0.187 4.105 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.375 -1.081 4.758 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.697 -2.571 0.653 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.839 -3.039 0.027 0.00 0.00 O+0 HETATM 21 C UNK 0 0.357 -2.274 -0.340 0.00 0.00 C+0 HETATM 22 C UNK 0 1.710 -2.123 0.210 0.00 0.00 C+0 HETATM 23 O UNK 0 1.854 -2.259 1.467 0.00 0.00 O+0 HETATM 24 N UNK 0 2.896 -1.840 -0.510 0.00 0.00 N+0 HETATM 25 C UNK 0 4.170 -1.696 0.131 0.00 0.00 C+0 HETATM 26 C UNK 0 4.890 -3.064 0.113 0.00 0.00 C+0 HETATM 27 C UNK 0 5.063 -0.682 -0.520 0.00 0.00 C+0 HETATM 28 O UNK 0 4.736 -0.095 -1.564 0.00 0.00 O+0 HETATM 29 N UNK 0 6.316 -0.369 0.049 0.00 0.00 N+0 HETATM 30 C UNK 0 7.295 0.542 -0.430 0.00 0.00 C+0 HETATM 31 C UNK 0 7.250 1.812 0.403 0.00 0.00 C+0 HETATM 32 C UNK 0 8.271 2.786 -0.060 0.00 0.00 C+0 HETATM 33 C UNK 0 7.971 3.693 -1.050 0.00 0.00 C+0 HETATM 34 C UNK 0 8.890 4.605 -1.507 0.00 0.00 C+0 HETATM 35 C UNK 0 10.164 4.604 -0.942 0.00 0.00 C+0 HETATM 36 C UNK 0 10.518 3.713 0.058 0.00 0.00 C+0 HETATM 37 C UNK 0 9.541 2.830 0.460 0.00 0.00 C+0 HETATM 38 C UNK 0 8.666 -0.107 -0.424 0.00 0.00 C+0 HETATM 39 O UNK 0 9.018 -0.555 0.839 0.00 0.00 O+0 HETATM 40 C UNK 0 8.762 -1.205 -1.438 0.00 0.00 C+0 HETATM 41 C UNK 0 10.033 -1.901 -1.483 0.00 0.00 C+0 HETATM 42 O UNK 0 10.764 -2.110 -0.458 0.00 0.00 O+0 HETATM 43 O UNK 0 10.504 -2.368 -2.744 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.000 1.902 1.019 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.683 1.883 2.342 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.680 2.611 1.101 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.348 -1.197 -2.264 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.311 -2.260 -1.960 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.061 -0.652 -3.633 0.00 0.00 C+0 HETATM 50 H UNK 0 -12.742 1.650 -0.895 0.00 0.00 H+0 HETATM 51 H UNK 0 -11.733 0.976 0.389 0.00 0.00 H+0 HETATM 52 H UNK 0 -11.996 2.725 0.380 0.00 0.00 H+0 HETATM 53 H UNK 0 -10.162 3.043 -0.932 0.00 0.00 H+0 HETATM 54 H UNK 0 -10.923 2.042 -2.200 0.00 0.00 H+0 HETATM 55 H UNK 0 -8.282 1.472 -2.409 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.722 -0.540 -0.216 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.613 -0.613 0.738 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.551 0.880 -0.746 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.153 0.468 1.057 0.00 0.00 H+0 HETATM 60 H UNK 0 0.085 -1.163 1.996 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.543 -2.665 2.591 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.984 -3.124 3.219 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.223 -2.100 4.902 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.713 0.135 5.190 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.618 -0.378 3.774 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.124 0.681 3.641 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.373 -1.262 5.847 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.207 -0.008 4.594 0.00 0.00 H+0 HETATM 69 H UNK 0 0.417 -1.694 4.276 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.330 -3.546 1.202 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.962 -2.665 -0.858 0.00 0.00 H+0 HETATM 72 H UNK 0 0.317 -3.012 -1.166 0.00 0.00 H+0 HETATM 73 H UNK 0 0.074 -1.284 -0.824 0.00 0.00 H+0 HETATM 74 H UNK 0 2.834 -1.727 -1.542 0.00 0.00 H+0 HETATM 75 H UNK 0 4.097 -1.437 1.203 0.00 0.00 H+0 HETATM 76 H UNK 0 5.939 -2.942 -0.239 0.00 0.00 H+0 HETATM 77 H UNK 0 4.986 -3.393 1.165 0.00 0.00 H+0 HETATM 78 H UNK 0 4.300 -3.805 -0.443 0.00 0.00 H+0 HETATM 79 H UNK 0 6.544 -0.880 0.951 0.00 0.00 H+0 HETATM 80 H UNK 0 7.068 0.884 -1.472 0.00 0.00 H+0 HETATM 81 H UNK 0 7.350 1.637 1.491 0.00 0.00 H+0 HETATM 82 H UNK 0 6.244 2.296 0.284 0.00 0.00 H+0 HETATM 83 H UNK 0 6.987 3.697 -1.477 0.00 0.00 H+0 HETATM 84 H UNK 0 8.661 5.338 -2.307 0.00 0.00 H+0 HETATM 85 H UNK 0 10.886 5.333 -1.310 0.00 0.00 H+0 HETATM 86 H UNK 0 11.506 3.716 0.509 0.00 0.00 H+0 HETATM 87 H UNK 0 9.824 2.118 1.253 0.00 0.00 H+0 HETATM 88 H UNK 0 9.450 0.655 -0.700 0.00 0.00 H+0 HETATM 89 H UNK 0 8.387 -0.156 1.523 0.00 0.00 H+0 HETATM 90 H UNK 0 8.499 -0.810 -2.458 0.00 0.00 H+0 HETATM 91 H UNK 0 7.951 -1.960 -1.214 0.00 0.00 H+0 HETATM 92 H UNK 0 11.520 -2.383 -2.886 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.681 2.575 0.370 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.120 0.876 2.547 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.548 2.586 2.410 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.034 2.138 3.195 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.049 2.403 0.207 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.086 2.377 2.007 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.839 3.735 1.033 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.341 -1.738 -2.307 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.307 -2.593 -0.919 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.514 -3.160 -2.576 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.319 -1.890 -2.313 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.548 0.289 -3.874 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.965 -0.588 -3.832 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.434 -1.415 -4.374 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 53 54 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 55 CONECT 6 5 7 47 56 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 57 CONECT 10 9 11 44 58 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 59 CONECT 14 13 15 19 60 CONECT 15 14 16 61 62 CONECT 16 15 17 18 63 CONECT 17 16 64 65 66 CONECT 18 16 67 68 69 CONECT 19 14 20 21 70 CONECT 20 19 71 CONECT 21 19 22 72 73 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 74 CONECT 25 24 26 27 75 CONECT 26 25 76 77 78 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 79 CONECT 30 29 31 38 80 CONECT 31 30 32 81 82 CONECT 32 31 33 37 CONECT 33 32 34 83 CONECT 34 33 35 84 CONECT 35 34 36 85 CONECT 36 35 37 86 CONECT 37 36 32 87 CONECT 38 30 39 40 88 CONECT 39 38 89 CONECT 40 38 41 90 91 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 92 CONECT 44 10 45 46 93 CONECT 45 44 94 95 96 CONECT 46 44 97 98 99 CONECT 47 6 48 49 100 CONECT 48 47 101 102 103 CONECT 49 47 104 105 106 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 2 CONECT 54 2 CONECT 55 5 CONECT 56 6 CONECT 57 9 CONECT 58 10 CONECT 59 13 CONECT 60 14 CONECT 61 15 CONECT 62 15 CONECT 63 16 CONECT 64 17 CONECT 65 17 CONECT 66 17 CONECT 67 18 CONECT 68 18 CONECT 69 18 CONECT 70 19 CONECT 71 20 CONECT 72 21 CONECT 73 21 CONECT 74 24 CONECT 75 25 CONECT 76 26 CONECT 77 26 CONECT 78 26 CONECT 79 29 CONECT 80 30 CONECT 81 31 CONECT 82 31 CONECT 83 33 CONECT 84 34 CONECT 85 35 CONECT 86 36 CONECT 87 37 CONECT 88 38 CONECT 89 39 CONECT 90 40 CONECT 91 40 CONECT 92 43 CONECT 93 44 CONECT 94 45 CONECT 95 45 CONECT 96 45 CONECT 97 46 CONECT 98 46 CONECT 99 46 CONECT 100 47 CONECT 101 48 CONECT 102 48 CONECT 103 48 CONECT 104 49 CONECT 105 49 CONECT 106 49 MASTER 0 0 0 0 0 0 0 0 106 0 212 0 END SMILES for NP0012974 (Ahpatinin Pr)[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])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[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])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0012974 (Ahpatinin Pr)InChI=1S/C35H57N5O9/c1-9-28(43)39-31(20(4)5)35(49)40-32(21(6)7)34(48)38-24(15-19(2)3)26(41)17-29(44)36-22(8)33(47)37-25(27(42)18-30(45)46)16-23-13-11-10-12-14-23/h10-14,19-22,24-27,31-32,41-42H,9,15-18H2,1-8H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)/t22-,24-,25-,26-,27-,31-,32-/m0/s1 3D Structure for NP0012974 (Ahpatinin Pr) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H57N5O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 691.8670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 691.41563 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-propanamidobutanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-propanamidobutanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H57N5O9/c1-9-28(43)39-31(20(4)5)35(49)40-32(21(6)7)34(48)38-24(15-19(2)3)26(41)17-29(44)36-22(8)33(47)37-25(27(42)18-30(45)46)16-23-13-11-10-12-14-23/h10-14,19-22,24-27,31-32,41-42H,9,15-18H2,1-8H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)/t22-,24-,25-,26-,27-,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | INJPRCNVIPVODC-HEBMBFTFSA-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 | NPA018009 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 32674790 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 118707671 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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