Showing NP-Card for POH 2 (NP0023874)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:54:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | POH 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | POH 2 is found in Pleurotus ostreatus. It was first documented in 1998 (PMID: 9846731). Based on a literature review very few articles have been published on POH 2 (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023874 (POH 2)Mrv1652307042108213D 151151 0 0 0 0 999 V2000 -10.0153 -5.1534 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4495 -4.6557 -2.5362 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3834 -3.1371 -2.5795 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5158 -2.6409 -1.4367 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4291 -1.1480 -1.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7210 -0.5564 -1.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5188 -0.3077 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1803 -0.6548 0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8465 0.3930 -0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5369 0.4922 -1.5285 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8578 1.2644 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1891 2.4710 -2.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8125 0.9632 -3.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6877 -0.1199 0.8056 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8117 0.6366 2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2209 1.7022 2.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7130 0.0601 3.0808 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.7638 0.8704 4.2487 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.4739 -0.6641 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9163 -0.1394 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -0.8846 -0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -0.4719 0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3238 0.6915 1.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5045 2.0443 0.5544 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4416 2.5257 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3169 2.1379 -1.8516 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9892 2.5956 -2.3022 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.4025 -1.6493 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 -2.7922 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -1.7532 1.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -3.0954 2.0998 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3921 -2.6526 3.4943 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6077 -1.4099 3.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2546 -0.8063 1.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2342 -0.6349 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -1.3101 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.2619 1.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 0.5458 0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1902 0.0445 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -1.1386 0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 0.7766 0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 0.3748 0.8411 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6591 1.4361 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 2.5365 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0393 1.2475 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1285 2.1381 0.4253 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3171 1.4502 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 0.2056 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5175 2.1527 -0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7076 1.5534 -0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1147 0.3406 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 0.3766 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5265 -0.8585 -0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9523 -2.0240 -0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7947 -2.9359 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0416 -4.1190 1.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6386 -2.6576 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0371 -2.8055 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6001 -3.3081 -2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2514 -1.8972 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7564 1.5244 -2.3252 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5566 0.8475 -2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6982 2.8847 -2.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 3.3967 -0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1568 4.4678 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 3.1911 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 0.2200 2.3876 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6102 1.5511 3.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 -0.7584 2.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 1.9803 -0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5961 2.3682 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 2.3816 -1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6281 -4.3542 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2132 -5.5328 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6869 -6.0077 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1007 -5.0522 -3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4695 -5.1283 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4288 -2.7471 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0201 -2.7865 -3.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0519 -2.9378 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5334 -3.1327 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9308 -0.7974 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1209 -0.2709 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5972 1.5110 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5046 1.0654 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8743 -0.5086 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1853 2.4061 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7030 3.3715 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1888 -1.0024 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2984 -0.9465 3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7443 -0.0627 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9478 1.4664 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6975 1.3395 4.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8467 -1.3581 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 -0.0779 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2083 0.3962 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 0.7678 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 2.7555 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 2.4785 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4941 2.2734 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4708 3.6963 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0825 2.7840 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5439 1.1563 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 3.4181 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 1.7985 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -3.7983 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 -3.3999 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 -2.4493 4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -3.4594 3.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -0.7507 4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -1.6778 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 0.1922 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 0.8069 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.1265 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 1.7942 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -0.6064 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 0.2702 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4198 2.6318 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4861 3.1941 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5507 2.3165 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5207 -0.8797 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -1.6937 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3153 -4.8227 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0097 -4.3227 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3229 -3.6816 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8124 -4.0700 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4994 -3.8251 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3350 -2.4739 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9589 -0.8385 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6901 -2.0891 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0315 -2.1038 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6691 1.0442 -2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6675 1.4727 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4555 -0.2143 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7034 0.9582 -4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5881 3.2540 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8035 3.8785 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 4.9326 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8732 5.3133 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 4.0638 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4590 3.7763 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.1388 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 1.6003 3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 2.3402 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 1.8859 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 -1.6078 3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 2.6207 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 3.1758 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 1.5071 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 2.6945 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 3.3635 -1.2420 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 1 0 0 0 0 4 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 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 1 0 0 0 0 26 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 28 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 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 54 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 50 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 46 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 42 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 38 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 34 30 1 0 0 0 0 1 73 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 2 76 1 0 0 0 0 2 77 1 0 0 0 0 3 78 1 0 0 0 0 3 79 1 0 0 0 0 4 80 1 0 0 0 0 4 81 1 0 0 0 0 5 82 1 6 0 0 0 6 83 1 0 0 0 0 9 84 1 1 0 0 0 10 85 1 0 0 0 0 10 86 1 0 0 0 0 12 87 1 0 0 0 0 12 88 1 0 0 0 0 14 89 1 0 0 0 0 17 90 1 0 0 0 0 17 91 1 0 0 0 0 18 92 1 0 0 0 0 18 93 1 0 0 0 0 21 94 1 0 0 0 0 22 95 1 6 0 0 0 23 96 1 0 0 0 0 23 97 1 0 0 0 0 24 98 1 0 0 0 0 24 99 1 0 0 0 0 25100 1 0 0 0 0 25101 1 0 0 0 0 26102 1 0 0 0 0 26103 1 0 0 0 0 27104 1 0 0 0 0 27105 1 0 0 0 0 31106 1 0 0 0 0 31107 1 0 0 0 0 32108 1 0 0 0 0 32109 1 0 0 0 0 33110 1 0 0 0 0 33111 1 0 0 0 0 34112 1 1 0 0 0 37113 1 0 0 0 0 38114 1 6 0 0 0 41115 1 0 0 0 0 42116 1 6 0 0 0 45117 1 0 0 0 0 46118 1 1 0 0 0 49119 1 0 0 0 0 50120 1 1 0 0 0 53121 1 0 0 0 0 54122 1 1 0 0 0 56123 1 0 0 0 0 56124 1 0 0 0 0 58125 1 1 0 0 0 59126 1 0 0 0 0 59127 1 0 0 0 0 59128 1 0 0 0 0 60129 1 0 0 0 0 60130 1 0 0 0 0 60131 1 0 0 0 0 61132 1 1 0 0 0 62133 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 63136 1 0 0 0 0 64137 1 6 0 0 0 65138 1 0 0 0 0 65139 1 0 0 0 0 65140 1 0 0 0 0 66141 1 0 0 0 0 67142 1 6 0 0 0 68143 1 0 0 0 0 68144 1 0 0 0 0 68145 1 0 0 0 0 69146 1 0 0 0 0 70147 1 1 0 0 0 71148 1 0 0 0 0 71149 1 0 0 0 0 71150 1 0 0 0 0 72151 1 0 0 0 0 M END 3D MOL for NP0023874 (POH 2)RDKit 3D 151151 0 0 0 0 0 0 0 0999 V2000 -10.0153 -5.1534 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4495 -4.6557 -2.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3834 -3.1371 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5158 -2.6409 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4291 -1.1480 -1.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7210 -0.5564 -1.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5188 -0.3077 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1803 -0.6548 0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8465 0.3930 -0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5369 0.4922 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8578 1.2644 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1891 2.4710 -2.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8125 0.9632 -3.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6877 -0.1199 0.8056 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8117 0.6366 2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2209 1.7022 2.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7130 0.0601 3.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7638 0.8704 4.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4739 -0.6641 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9163 -0.1394 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -0.8846 -0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -0.4719 0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3238 0.6915 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 2.0443 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4416 2.5257 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3169 2.1379 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 2.5956 -2.3022 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4025 -1.6493 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 -2.7922 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -1.7532 1.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -3.0954 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -2.6526 3.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -1.4099 3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 -0.8063 1.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2342 -0.6349 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -1.3101 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.2619 1.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 0.5458 0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1902 0.0445 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -1.1386 0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 0.7766 0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 0.3748 0.8411 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6591 1.4361 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 2.5365 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0393 1.2475 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1285 2.1381 0.4253 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3171 1.4502 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 0.2056 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5175 2.1527 -0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7076 1.5534 -0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1147 0.3406 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 0.3766 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5265 -0.8585 -0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9523 -2.0240 -0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7947 -2.9359 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0416 -4.1190 1.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6386 -2.6576 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0371 -2.8055 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6001 -3.3081 -2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2514 -1.8972 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7564 1.5244 -2.3252 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5566 0.8475 -2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6982 2.8847 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-0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8124 -4.0700 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4994 -3.8251 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3350 -2.4739 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9589 -0.8385 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6901 -2.0891 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0315 -2.1038 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6691 1.0442 -2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6675 1.4727 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4555 -0.2143 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7034 0.9582 -4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5881 3.2540 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8035 3.8785 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 4.9326 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8732 5.3133 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 4.0638 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4590 3.7763 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.1388 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 1.6003 3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 2.3402 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 1.8859 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 -1.6078 3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 2.6207 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 3.1758 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 1.5071 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 2.6945 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 3.3635 -1.2420 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 1 0 0 0 0 4 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 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 1 0 0 0 0 26 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 28 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 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 54 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 50 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 46 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 42 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 38 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 34 30 1 0 0 0 0 1 73 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 2 76 1 0 0 0 0 2 77 1 0 0 0 0 3 78 1 0 0 0 0 3 79 1 0 0 0 0 4 80 1 0 0 0 0 4 81 1 0 0 0 0 5 82 1 6 0 0 0 6 83 1 0 0 0 0 9 84 1 1 0 0 0 10 85 1 0 0 0 0 10 86 1 0 0 0 0 12 87 1 0 0 0 0 12 88 1 0 0 0 0 14 89 1 0 0 0 0 17 90 1 0 0 0 0 17 91 1 0 0 0 0 18 92 1 0 0 0 0 18 93 1 0 0 0 0 21 94 1 0 0 0 0 22 95 1 6 0 0 0 23 96 1 0 0 0 0 23 97 1 0 0 0 0 24 98 1 0 0 0 0 24 99 1 0 0 0 0 25100 1 0 0 0 0 25101 1 0 0 0 0 26102 1 0 0 0 0 26103 1 0 0 0 0 27104 1 0 0 0 0 27105 1 0 0 0 0 31106 1 0 0 0 0 31107 1 0 0 0 0 32108 1 0 0 0 0 32109 1 0 0 0 0 33110 1 0 0 0 0 33111 1 0 0 0 0 34112 1 1 0 0 0 37113 1 0 0 0 0 38114 1 6 0 0 0 41115 1 0 0 0 0 42116 1 6 0 0 0 45117 1 0 0 0 0 46118 1 1 0 0 0 49119 1 0 0 0 0 50120 1 1 0 0 0 53121 1 0 0 0 0 54122 1 1 0 0 0 56123 1 0 0 0 0 56124 1 0 0 0 0 58125 1 1 0 0 0 59126 1 0 0 0 0 59127 1 0 0 0 0 59128 1 0 0 0 0 60129 1 0 0 0 0 60130 1 0 0 0 0 60131 1 0 0 0 0 61132 1 1 0 0 0 62133 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 63136 1 0 0 0 0 64137 1 6 0 0 0 65138 1 0 0 0 0 65139 1 0 0 0 0 65140 1 0 0 0 0 66141 1 0 0 0 0 67142 1 6 0 0 0 68143 1 0 0 0 0 68144 1 0 0 0 0 68145 1 0 0 0 0 69146 1 0 0 0 0 70147 1 1 0 0 0 71148 1 0 0 0 0 71149 1 0 0 0 0 71150 1 0 0 0 0 72151 1 0 0 0 0 M END > <DATABASE_ID> NP0023874 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C44H79N13O15/c1-8-9-13-25(50-38(66)27(18-29(47)62)49-30(63)19-46)37(65)51-26(14-10-11-16-45)44(72)57-17-12-15-28(57)39(67)53-32(21(4)58)41(69)55-34(23(6)60)43(71)56-35(24(7)61)42(70)54-33(22(5)59)40(68)52-31(20(2)3)36(48)64/h20-28,31-35,58-61H,8-19,45-46H2,1-7H3,(H2,47,62)(H2,48,64)(H,49,63)(H,50,66)(H,51,65)(H,52,68)(H,53,67)(H,54,70)(H,55,69)(H,56,71)/t21-,22+,23+,24-,25+,26-,27+,28-,31+,32-,33+,34+,35+/m0/s1 > <INCHI_KEY> CEKDMLGHRPVOHS-SLDJXUKOSA-N > <FORMULA> C44H79N13O15 > <MOLECULAR_WEIGHT> 1030.192 > <EXACT_MASS> 1029.581858896 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 151 > <JCHEM_AVERAGE_POLARIZABILITY> 108.37961837406536 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-N-[(1R)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S,2S)-1-{[(1R,2R)-1-{[(1R,2S)-1-{[(1R,2R)-1-{[(1R)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}pentyl]-2-(2-aminoacetamido)butanediamide > <ALOGPS_LOGP> -1.11 > <JCHEM_LOGP> -8.603816904412751 > <ALOGPS_LOGS> -3.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 11.605406695414535 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.22011361895599 > <JCHEM_PKA_STRONGEST_BASIC> 10.16206456047305 > <JCHEM_POLAR_SURFACE_AREA> 472.24999999999994 > <JCHEM_REFRACTIVITY> 252.9327000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 32 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.83e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-N-[(1R)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S,2S)-1-{[(1R,2R)-1-{[(1R,2S)-1-{[(1R,2R)-1-{[(1R)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}pentyl]-2-(2-aminoacetamido)succinamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023874 (POH 2)RDKit 3D 151151 0 0 0 0 0 0 0 0999 V2000 -10.0153 -5.1534 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4495 -4.6557 -2.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3834 -3.1371 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5158 -2.6409 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4291 -1.1480 -1.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7210 -0.5564 -1.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5188 -0.3077 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1803 -0.6548 0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8465 0.3930 -0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5369 0.4922 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8578 1.2644 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1891 2.4710 -2.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8125 0.9632 -3.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6877 -0.1199 0.8056 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8117 0.6366 2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2209 1.7022 2.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7130 0.0601 3.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7638 0.8704 4.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4739 -0.6641 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9163 -0.1394 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -0.8846 -0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -0.4719 0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3238 0.6915 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 2.0443 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4416 2.5257 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3169 2.1379 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 2.5956 -2.3022 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4025 -1.6493 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 -2.7922 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -1.7532 1.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -3.0954 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -2.6526 3.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -1.4099 3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 -0.8063 1.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2342 -0.6349 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -1.3101 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.2619 1.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 0.5458 0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1902 0.0445 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -1.1386 0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 0.7766 0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 0.3748 0.8411 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6591 1.4361 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 2.5365 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0393 1.2475 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1285 2.1381 0.4253 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3171 1.4502 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 0.2056 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5175 2.1527 -0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7076 1.5534 -0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1147 0.3406 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 0.3766 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5265 -0.8585 -0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9523 -2.0240 -0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7947 -2.9359 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0416 -4.1190 1.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6386 -2.6576 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0371 -2.8055 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6001 -3.3081 -2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2514 -1.8972 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7564 1.5244 -2.3252 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5566 0.8475 -2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6982 2.8847 -2.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 3.3967 -0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1568 4.4678 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 3.1911 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 0.2200 2.3876 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6102 1.5511 3.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 -0.7584 2.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 1.9803 -0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5961 2.3682 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 2.3816 -1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6281 -4.3542 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2132 -5.5328 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6869 -6.0077 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1007 -5.0522 -3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4695 -5.1283 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4288 -2.7471 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0201 -2.7865 -3.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0519 -2.9378 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5334 -3.1327 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9308 -0.7974 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1209 -0.2709 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5972 1.5110 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5046 1.0654 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8743 -0.5086 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1853 2.4061 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7030 3.3715 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1888 -1.0024 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2984 -0.9465 3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7443 -0.0627 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9478 1.4664 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6975 1.3395 4.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8467 -1.3581 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 -0.0779 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2083 0.3962 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 0.7678 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 2.7555 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 2.4785 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4941 2.2734 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4708 3.6963 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0825 2.7840 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5439 1.1563 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 3.4181 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 1.7985 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -3.7983 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 -3.3999 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 -2.4493 4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -3.4594 3.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -0.7507 4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -1.6778 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 0.1922 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 0.8069 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.1265 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 1.7942 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -0.6064 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 0.2702 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4198 2.6318 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4861 3.1941 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5507 2.3165 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5207 -0.8797 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -1.6937 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3153 -4.8227 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0097 -4.3227 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3229 -3.6816 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8124 -4.0700 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4994 -3.8251 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3350 -2.4739 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9589 -0.8385 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6901 -2.0891 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0315 -2.1038 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6691 1.0442 -2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6675 1.4727 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4555 -0.2143 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7034 0.9582 -4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5881 3.2540 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8035 3.8785 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 4.9326 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8732 5.3133 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 4.0638 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4590 3.7763 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.1388 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 1.6003 3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 2.3402 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 1.8859 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 -1.6078 3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 2.6207 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 3.1758 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 1.5071 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 2.6945 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 3.3635 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 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 1 0 11 13 2 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 2 0 54 58 1 0 58 59 1 0 58 60 1 0 50 61 1 0 61 62 1 0 61 63 1 0 46 64 1 0 64 65 1 0 64 66 1 0 42 67 1 0 67 68 1 0 67 69 1 0 38 70 1 0 70 71 1 0 70 72 1 0 34 30 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 6 6 83 1 0 9 84 1 1 10 85 1 0 10 86 1 0 12 87 1 0 12 88 1 0 14 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 21 94 1 0 22 95 1 6 23 96 1 0 23 97 1 0 24 98 1 0 24 99 1 0 25100 1 0 25101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 1 37113 1 0 38114 1 6 41115 1 0 42116 1 6 45117 1 0 46118 1 1 49119 1 0 50120 1 1 53121 1 0 54122 1 1 56123 1 0 56124 1 0 58125 1 1 59126 1 0 59127 1 0 59128 1 0 60129 1 0 60130 1 0 60131 1 0 61132 1 1 62133 1 0 62134 1 0 62135 1 0 63136 1 0 64137 1 6 65138 1 0 65139 1 0 65140 1 0 66141 1 0 67142 1 6 68143 1 0 68144 1 0 68145 1 0 69146 1 0 70147 1 1 71148 1 0 71149 1 0 71150 1 0 72151 1 0 M END PDB for NP0023874 (POH 2)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 -10.015 -5.153 -1.248 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.450 -4.656 -2.536 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.383 -3.137 -2.579 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.516 -2.641 -1.437 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.429 -1.148 -1.429 0.00 0.00 C+0 HETATM 6 N UNK 0 -9.721 -0.556 -1.288 0.00 0.00 N+0 HETATM 7 C UNK 0 -10.519 -0.308 -0.187 0.00 0.00 C+0 HETATM 8 O UNK 0 -10.180 -0.655 0.978 0.00 0.00 O+0 HETATM 9 C UNK 0 -11.847 0.393 -0.237 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.537 0.492 -1.529 0.00 0.00 C+0 HETATM 11 C UNK 0 -11.858 1.264 -2.583 0.00 0.00 C+0 HETATM 12 N UNK 0 -11.189 2.471 -2.167 0.00 0.00 N+0 HETATM 13 O UNK 0 -11.813 0.963 -3.802 0.00 0.00 O+0 HETATM 14 N UNK 0 -12.688 -0.120 0.806 0.00 0.00 N+0 HETATM 15 C UNK 0 -12.812 0.637 2.021 0.00 0.00 C+0 HETATM 16 O UNK 0 -12.221 1.702 2.207 0.00 0.00 O+0 HETATM 17 C UNK 0 -13.713 0.060 3.081 0.00 0.00 C+0 HETATM 18 N UNK 0 -13.764 0.870 4.249 0.00 0.00 N+0 HETATM 19 C UNK 0 -7.474 -0.664 -0.366 0.00 0.00 C+0 HETATM 20 O UNK 0 -7.916 -0.139 0.647 0.00 0.00 O+0 HETATM 21 N UNK 0 -6.105 -0.885 -0.692 0.00 0.00 N+0 HETATM 22 C UNK 0 -5.016 -0.472 0.201 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.324 0.692 1.042 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.505 2.044 0.554 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.442 2.526 -0.425 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.317 2.138 -1.852 0.00 0.00 C+0 HETATM 27 N UNK 0 -4.989 2.596 -2.302 0.00 0.00 N+0 HETATM 28 C UNK 0 -4.402 -1.649 0.807 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.023 -2.792 0.627 0.00 0.00 O+0 HETATM 30 N UNK 0 -3.234 -1.753 1.554 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.768 -3.095 2.100 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.392 -2.653 3.494 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.608 -1.410 3.183 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.255 -0.806 1.948 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.234 -0.635 0.860 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.358 -1.310 -0.172 0.00 0.00 O+0 HETATM 37 N UNK 0 -0.171 0.262 1.003 0.00 0.00 N+0 HETATM 38 C UNK 0 0.867 0.546 0.056 0.00 0.00 C+0 HETATM 39 C UNK 0 2.190 0.045 0.492 0.00 0.00 C+0 HETATM 40 O UNK 0 2.225 -1.139 0.909 0.00 0.00 O+0 HETATM 41 N UNK 0 3.370 0.777 0.476 0.00 0.00 N+0 HETATM 42 C UNK 0 4.701 0.375 0.841 0.00 0.00 C+0 HETATM 43 C UNK 0 5.659 1.436 0.500 0.00 0.00 C+0 HETATM 44 O UNK 0 5.199 2.537 0.079 0.00 0.00 O+0 HETATM 45 N UNK 0 7.039 1.248 0.639 0.00 0.00 N+0 HETATM 46 C UNK 0 8.129 2.138 0.425 0.00 0.00 C+0 HETATM 47 C UNK 0 9.317 1.450 -0.072 0.00 0.00 C+0 HETATM 48 O UNK 0 9.288 0.206 -0.295 0.00 0.00 O+0 HETATM 49 N UNK 0 10.518 2.153 -0.321 0.00 0.00 N+0 HETATM 50 C UNK 0 11.708 1.553 -0.837 0.00 0.00 C+0 HETATM 51 C UNK 0 12.115 0.341 -0.141 0.00 0.00 C+0 HETATM 52 O UNK 0 12.096 0.377 1.125 0.00 0.00 O+0 HETATM 53 N UNK 0 12.527 -0.859 -0.748 0.00 0.00 N+0 HETATM 54 C UNK 0 12.952 -2.024 -0.029 0.00 0.00 C+0 HETATM 55 C UNK 0 11.795 -2.936 0.316 0.00 0.00 C+0 HETATM 56 N UNK 0 12.042 -4.119 1.061 0.00 0.00 N+0 HETATM 57 O UNK 0 10.639 -2.658 -0.046 0.00 0.00 O+0 HETATM 58 C UNK 0 14.037 -2.805 -0.716 0.00 0.00 C+0 HETATM 59 C UNK 0 13.600 -3.308 -2.087 0.00 0.00 C+0 HETATM 60 C UNK 0 15.251 -1.897 -0.855 0.00 0.00 C+0 HETATM 61 C UNK 0 11.756 1.524 -2.325 0.00 0.00 C+0 HETATM 62 C UNK 0 10.557 0.848 -2.940 0.00 0.00 C+0 HETATM 63 O UNK 0 11.698 2.885 -2.743 0.00 0.00 O+0 HETATM 64 C UNK 0 7.775 3.397 -0.368 0.00 0.00 C+0 HETATM 65 C UNK 0 7.157 4.468 0.459 0.00 0.00 C+0 HETATM 66 O UNK 0 7.178 3.191 -1.566 0.00 0.00 O+0 HETATM 67 C UNK 0 4.793 0.220 2.388 0.00 0.00 C+0 HETATM 68 C UNK 0 4.610 1.551 3.051 0.00 0.00 C+0 HETATM 69 O UNK 0 3.913 -0.758 2.844 0.00 0.00 O+0 HETATM 70 C UNK 0 0.822 1.980 -0.309 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.596 2.368 -0.672 0.00 0.00 C+0 HETATM 72 O UNK 0 1.740 2.382 -1.278 0.00 0.00 O+0 HETATM 73 H UNK 0 -10.628 -4.354 -0.756 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.213 -5.533 -0.561 0.00 0.00 H+0 HETATM 75 H UNK 0 -10.687 -6.008 -1.446 0.00 0.00 H+0 HETATM 76 H UNK 0 -10.101 -5.052 -3.374 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.470 -5.128 -2.705 0.00 0.00 H+0 HETATM 78 H UNK 0 -10.429 -2.747 -2.513 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.020 -2.787 -3.563 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.052 -2.938 -0.490 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.533 -3.133 -1.511 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.931 -0.797 -2.399 0.00 0.00 H+0 HETATM 83 H UNK 0 -10.121 -0.271 -2.281 0.00 0.00 H+0 HETATM 84 H UNK 0 -11.597 1.511 0.039 0.00 0.00 H+0 HETATM 85 H UNK 0 -13.505 1.065 -1.340 0.00 0.00 H+0 HETATM 86 H UNK 0 -12.874 -0.509 -1.926 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.185 2.406 -1.911 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.703 3.372 -2.123 0.00 0.00 H+0 HETATM 89 H UNK 0 -13.189 -1.002 0.686 0.00 0.00 H+0 HETATM 90 H UNK 0 -13.298 -0.947 3.323 0.00 0.00 H+0 HETATM 91 H UNK 0 -14.744 -0.063 2.662 0.00 0.00 H+0 HETATM 92 H UNK 0 -12.948 1.466 4.443 0.00 0.00 H+0 HETATM 93 H UNK 0 -14.697 1.339 4.398 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.847 -1.358 -1.612 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.175 -0.078 -0.526 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.208 0.396 1.763 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.492 0.768 1.848 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.674 2.756 1.494 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.427 2.478 0.282 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.494 2.273 -0.096 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.471 3.696 -0.388 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.082 2.784 -2.435 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.544 1.156 -2.128 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.077 3.418 -2.947 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.584 1.799 -2.864 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.599 -3.798 2.091 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.851 -3.400 1.585 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.285 -2.449 4.100 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.756 -3.459 3.918 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.675 -0.751 4.055 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.556 -1.678 3.037 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.568 0.192 2.238 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.110 0.807 1.913 0.00 0.00 H+0 HETATM 114 H UNK 0 0.624 -0.127 -0.837 0.00 0.00 H+0 HETATM 115 H UNK 0 3.297 1.794 0.159 0.00 0.00 H+0 HETATM 116 H UNK 0 5.015 -0.606 0.487 0.00 0.00 H+0 HETATM 117 H UNK 0 7.331 0.270 0.951 0.00 0.00 H+0 HETATM 118 H UNK 0 8.420 2.632 1.438 0.00 0.00 H+0 HETATM 119 H UNK 0 10.486 3.194 -0.062 0.00 0.00 H+0 HETATM 120 H UNK 0 12.551 2.317 -0.476 0.00 0.00 H+0 HETATM 121 H UNK 0 12.521 -0.880 -1.794 0.00 0.00 H+0 HETATM 122 H UNK 0 13.330 -1.694 0.969 0.00 0.00 H+0 HETATM 123 H UNK 0 11.315 -4.823 1.313 0.00 0.00 H+0 HETATM 124 H UNK 0 13.010 -4.323 1.399 0.00 0.00 H+0 HETATM 125 H UNK 0 14.323 -3.682 -0.120 0.00 0.00 H+0 HETATM 126 H UNK 0 12.812 -4.070 -1.939 0.00 0.00 H+0 HETATM 127 H UNK 0 14.499 -3.825 -2.546 0.00 0.00 H+0 HETATM 128 H UNK 0 13.335 -2.474 -2.730 0.00 0.00 H+0 HETATM 129 H UNK 0 14.959 -0.839 -0.726 0.00 0.00 H+0 HETATM 130 H UNK 0 15.690 -2.089 -1.860 0.00 0.00 H+0 HETATM 131 H UNK 0 16.032 -2.104 -0.104 0.00 0.00 H+0 HETATM 132 H UNK 0 12.669 1.044 -2.721 0.00 0.00 H+0 HETATM 133 H UNK 0 9.668 1.473 -2.723 0.00 0.00 H+0 HETATM 134 H UNK 0 10.456 -0.214 -2.708 0.00 0.00 H+0 HETATM 135 H UNK 0 10.703 0.958 -4.055 0.00 0.00 H+0 HETATM 136 H UNK 0 12.588 3.254 -2.499 0.00 0.00 H+0 HETATM 137 H UNK 0 8.803 3.878 -0.672 0.00 0.00 H+0 HETATM 138 H UNK 0 6.263 4.933 -0.014 0.00 0.00 H+0 HETATM 139 H UNK 0 7.873 5.313 0.709 0.00 0.00 H+0 HETATM 140 H UNK 0 6.838 4.064 1.447 0.00 0.00 H+0 HETATM 141 H UNK 0 7.459 3.776 -2.316 0.00 0.00 H+0 HETATM 142 H UNK 0 5.808 -0.139 2.592 0.00 0.00 H+0 HETATM 143 H UNK 0 3.797 1.600 3.801 0.00 0.00 H+0 HETATM 144 H UNK 0 4.466 2.340 2.255 0.00 0.00 H+0 HETATM 145 H UNK 0 5.517 1.886 3.592 0.00 0.00 H+0 HETATM 146 H UNK 0 4.378 -1.608 3.113 0.00 0.00 H+0 HETATM 147 H UNK 0 1.084 2.621 0.596 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.986 3.176 -0.005 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.278 1.507 -0.558 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.566 2.695 -1.744 0.00 0.00 H+0 HETATM 151 H UNK 0 1.832 3.364 -1.242 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 78 79 CONECT 4 3 5 80 81 CONECT 5 4 6 19 82 CONECT 6 5 7 83 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 84 CONECT 10 9 11 85 86 CONECT 11 10 12 13 CONECT 12 11 87 88 CONECT 13 11 CONECT 14 9 15 89 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 90 91 CONECT 18 17 92 93 CONECT 19 5 20 21 CONECT 20 19 CONECT 21 19 22 94 CONECT 22 21 23 28 95 CONECT 23 22 24 96 97 CONECT 24 23 25 98 99 CONECT 25 24 26 100 101 CONECT 26 25 27 102 103 CONECT 27 26 104 105 CONECT 28 22 29 30 CONECT 29 28 CONECT 30 28 31 34 CONECT 31 30 32 106 107 CONECT 32 31 33 108 109 CONECT 33 32 34 110 111 CONECT 34 33 35 30 112 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 113 CONECT 38 37 39 70 114 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 115 CONECT 42 41 43 67 116 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 117 CONECT 46 45 47 64 118 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 119 CONECT 50 49 51 61 120 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 121 CONECT 54 53 55 58 122 CONECT 55 54 56 57 CONECT 56 55 123 124 CONECT 57 55 CONECT 58 54 59 60 125 CONECT 59 58 126 127 128 CONECT 60 58 129 130 131 CONECT 61 50 62 63 132 CONECT 62 61 133 134 135 CONECT 63 61 136 CONECT 64 46 65 66 137 CONECT 65 64 138 139 140 CONECT 66 64 141 CONECT 67 42 68 69 142 CONECT 68 67 143 144 145 CONECT 69 67 146 CONECT 70 38 71 72 147 CONECT 71 70 148 149 150 CONECT 72 70 151 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 6 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 12 CONECT 88 12 CONECT 89 14 CONECT 90 17 CONECT 91 17 CONECT 92 18 CONECT 93 18 CONECT 94 21 CONECT 95 22 CONECT 96 23 CONECT 97 23 CONECT 98 24 CONECT 99 24 CONECT 100 25 CONECT 101 25 CONECT 102 26 CONECT 103 26 CONECT 104 27 CONECT 105 27 CONECT 106 31 CONECT 107 31 CONECT 108 32 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 34 CONECT 113 37 CONECT 114 38 CONECT 115 41 CONECT 116 42 CONECT 117 45 CONECT 118 46 CONECT 119 49 CONECT 120 50 CONECT 121 53 CONECT 122 54 CONECT 123 56 CONECT 124 56 CONECT 125 58 CONECT 126 59 CONECT 127 59 CONECT 128 59 CONECT 129 60 CONECT 130 60 CONECT 131 60 CONECT 132 61 CONECT 133 62 CONECT 134 62 CONECT 135 62 CONECT 136 63 CONECT 137 64 CONECT 138 65 CONECT 139 65 CONECT 140 65 CONECT 141 66 CONECT 142 67 CONECT 143 68 CONECT 144 68 CONECT 145 68 CONECT 146 69 CONECT 147 70 CONECT 148 71 CONECT 149 71 CONECT 150 71 CONECT 151 72 MASTER 0 0 0 0 0 0 0 0 151 0 302 0 END SMILES for NP0023874 (POH 2)[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0023874 (POH 2)InChI=1S/C44H79N13O15/c1-8-9-13-25(50-38(66)27(18-29(47)62)49-30(63)19-46)37(65)51-26(14-10-11-16-45)44(72)57-17-12-15-28(57)39(67)53-32(21(4)58)41(69)55-34(23(6)60)43(71)56-35(24(7)61)42(70)54-33(22(5)59)40(68)52-31(20(2)3)36(48)64/h20-28,31-35,58-61H,8-19,45-46H2,1-7H3,(H2,47,62)(H2,48,64)(H,49,63)(H,50,66)(H,51,65)(H,52,68)(H,53,67)(H,54,70)(H,55,69)(H,56,71)/t21-,22+,23+,24-,25+,26-,27+,28-,31+,32-,33+,34+,35+/m0/s1 3D Structure for NP0023874 (POH 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C44H79N13O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1030.1920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1029.58186 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-N-[(1R)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S,2S)-1-{[(1R,2R)-1-{[(1R,2S)-1-{[(1R,2R)-1-{[(1R)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}pentyl]-2-(2-aminoacetamido)butanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-N-[(1R)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S,2S)-1-{[(1R,2R)-1-{[(1R,2S)-1-{[(1R,2R)-1-{[(1R)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}pentyl]-2-(2-aminoacetamido)succinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC(NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC([C@H](C)O)C(=O)NC([C@@H](C)O)C(=O)NC([C@H](C)O)C(=O)NC([C@@H](C)O)C(=O)NC(C(C)C)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H79N13O15/c1-8-9-13-25(50-38(66)27(18-29(47)62)49-30(63)19-46)37(65)51-26(14-10-11-16-45)44(72)57-17-12-15-28(57)39(67)53-32(21(4)58)41(69)55-34(23(6)60)43(71)56-35(24(7)61)42(70)54-33(22(5)59)40(68)52-31(20(2)3)36(48)64/h20-28,31-35,58-61H,8-19,45-46H2,1-7H3,(H2,47,62)(H2,48,64)(H,49,63)(H,50,66)(H,51,65)(H,52,68)(H,53,67)(H,54,70)(H,55,69)(H,56,71)/t21-,22+,23+,24-,25?,26?,27?,28?,31?,32?,33?,34?,35?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CEKDMLGHRPVOHS-SLDJXUKOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA006221 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445668 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |