Showing NP-Card for [D-Val1]MC‐LR (NP0011727)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:19:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:09:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011727 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [D-Val1]MC‐LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [D-Val1]MC‐LR is found in Phormidium sp. DVL1003c. It was first documented in 2013 (PMID: 23601305). Based on a literature review very few articles have been published on [D-Val1]MC-LR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011727 ([D-Val1]MC‐LR)Mrv1652307012121563D 151152 0 0 0 0 999 V2000 -7.0940 -6.3372 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 -5.5868 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 -4.1456 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 -3.6032 -2.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 -3.1835 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -2.9517 0.9653 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8680 -3.0159 1.1364 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6132 -2.0258 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4357 -4.3816 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 -1.7150 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 -1.9265 2.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0340 -0.3855 1.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 0.3258 -0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7519 1.4481 -0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6087 2.2557 -1.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6720 3.3489 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0135 1.3356 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 0.7011 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 -0.3540 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 1.8367 -0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 3.1068 0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9437 3.1391 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 2.0665 2.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 4.2384 2.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 3.5214 0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9242 4.8322 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 3.7025 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 3.8930 -2.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 3.6916 -1.6087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 2.8779 -1.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2937 3.4113 -1.6168 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7491 4.6824 -1.0401 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8899 5.8795 -1.2694 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5273 7.0816 -0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 7.9275 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 9.0888 0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 7.7710 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 2.5527 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 3.5746 0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 1.2651 0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 0.1691 0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2327 0.3643 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 0.0173 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6739 0.1627 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8467 0.7052 2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 -0.2026 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1014 -0.0675 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7831 0.7427 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7659 -1.3977 0.6613 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1493 -1.4871 1.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2118 -0.7680 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6156 0.5054 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6376 1.1242 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3080 0.5336 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8728 -0.7334 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8611 -1.3950 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 -2.0354 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 -3.2174 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -1.0974 1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2867 -2.2073 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -1.3886 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -0.3211 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -2.5949 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -3.6421 0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0583 -3.5914 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -2.7046 2.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -4.6008 2.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 -3.7038 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2141 -5.0574 0.5204 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5530 -5.7571 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -5.8802 -1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -6.2915 -1.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -7.7366 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0318 -7.4082 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0542 -5.9146 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -2.5009 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -3.8431 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0760 -2.8120 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6321 -2.4020 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7328 -1.1028 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0246 -1.7865 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9237 -4.3812 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2615 -4.6265 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6536 -5.1536 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 0.2222 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0576 -0.3823 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7505 0.9528 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8357 2.0654 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 2.7477 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8314 3.6381 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2499 4.2765 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 3.0242 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5883 0.4609 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6632 1.8653 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 0.9090 -3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 1.7976 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 3.9299 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 4.9450 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 2.6928 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 5.4338 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 5.3717 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 4.7185 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 4.4051 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 1.8859 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 3.5218 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 2.6032 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 4.5824 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 4.9317 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 5.7083 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 6.1182 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 9.0102 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 10.0070 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 7.6058 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 7.8180 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 1.1208 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 0.0466 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 0.7990 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 -0.4098 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 0.2591 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 0.3678 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 1.7921 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -0.6206 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2277 0.5049 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 1.6280 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 1.0580 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5138 0.1199 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 -2.0949 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 -1.0896 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4055 -2.5914 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1068 0.9998 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9509 2.1322 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1144 1.0190 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3893 -1.2112 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5519 -2.3975 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -2.9708 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0927 -3.6439 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4882 -3.9330 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -0.7542 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -3.1738 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -2.2951 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -2.0924 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 -2.8147 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -4.6212 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -5.0572 3.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -2.8972 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -3.4771 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -5.6952 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -5.1045 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 -8.2667 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -7.7962 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -8.1634 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 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 15 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 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 21 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 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 3 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 30 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 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 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 49 57 1 0 0 0 0 57 58 1 0 0 0 0 41 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 64 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 72 2 1 0 0 0 0 56 51 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 5 76 1 0 0 0 0 6 77 1 1 0 0 0 7 78 1 1 0 0 0 8 79 1 0 0 0 0 8 80 1 0 0 0 0 8 81 1 0 0 0 0 9 82 1 0 0 0 0 9 83 1 0 0 0 0 9 84 1 0 0 0 0 12 85 1 0 0 0 0 13 86 1 6 0 0 0 14 87 1 0 0 0 0 14 88 1 0 0 0 0 15 89 1 6 0 0 0 16 90 1 0 0 0 0 16 91 1 0 0 0 0 16 92 1 0 0 0 0 17 93 1 0 0 0 0 17 94 1 0 0 0 0 17 95 1 0 0 0 0 20 96 1 0 0 0 0 21 97 1 6 0 0 0 24 98 1 0 0 0 0 25 99 1 1 0 0 0 26100 1 0 0 0 0 26101 1 0 0 0 0 26102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 6 0 0 0 31105 1 0 0 0 0 31106 1 0 0 0 0 32107 1 0 0 0 0 32108 1 0 0 0 0 33109 1 0 0 0 0 33110 1 0 0 0 0 36111 1 0 0 0 0 36112 1 0 0 0 0 37113 1 0 0 0 0 37114 1 0 0 0 0 40115 1 0 0 0 0 41116 1 6 0 0 0 42117 1 0 0 0 0 43118 1 0 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 46122 1 0 0 0 0 47123 1 1 0 0 0 48124 1 0 0 0 0 48125 1 0 0 0 0 48126 1 0 0 0 0 49127 1 1 0 0 0 50128 1 0 0 0 0 50129 1 0 0 0 0 52130 1 0 0 0 0 53131 1 0 0 0 0 54132 1 0 0 0 0 55133 1 0 0 0 0 56134 1 0 0 0 0 58135 1 0 0 0 0 58136 1 0 0 0 0 58137 1 0 0 0 0 59138 1 1 0 0 0 60139 1 0 0 0 0 60140 1 0 0 0 0 60141 1 0 0 0 0 63142 1 0 0 0 0 64143 1 6 0 0 0 67144 1 0 0 0 0 68145 1 0 0 0 0 68146 1 0 0 0 0 69147 1 0 0 0 0 69148 1 0 0 0 0 73149 1 0 0 0 0 73150 1 0 0 0 0 73151 1 0 0 0 0 M END 3D MOL for NP0011727 ([D-Val1]MC‐LR)RDKit 3D 151152 0 0 0 0 0 0 0 0999 V2000 -7.0940 -6.3372 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 -5.5868 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 -4.1456 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 -3.6032 -2.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 -3.1835 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -2.9517 0.9653 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8680 -3.0159 1.1364 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6132 -2.0258 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4357 -4.3816 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 -1.7150 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 -1.9265 2.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0340 -0.3855 1.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 0.3258 -0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7519 1.4481 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6087 2.2557 -1.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6720 3.3489 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0135 1.3356 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 0.7011 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 -0.3540 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 1.8367 -0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 3.1068 0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9437 3.1391 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 2.0665 2.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 4.2384 2.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 3.5214 0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9242 4.8322 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 3.7025 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 3.8930 -2.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 3.6916 -1.6087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 2.8779 -1.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2937 3.4113 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 4.6824 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 5.8795 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 7.0816 -0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 7.9275 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 9.0888 0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 7.7710 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 2.5527 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 3.5746 0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 1.2651 0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 0.1691 0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2327 0.3643 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 0.0173 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6739 0.1627 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8467 0.7052 2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 -0.2026 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1014 -0.0675 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7831 0.7427 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7659 -1.3977 0.6613 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1493 -1.4871 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2118 -0.7680 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6156 0.5054 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6376 1.1242 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3080 0.5336 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8728 -0.7334 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8611 -1.3950 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 -2.0354 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 -3.2174 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -1.0974 1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2867 -2.2073 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -1.3886 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -0.3211 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -2.5949 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -3.6421 0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0583 -3.5914 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -2.7046 2.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -4.6008 2.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 -3.7038 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -5.0574 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -5.7571 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -5.8802 -1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -6.2915 -1.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -7.7366 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0318 -7.4082 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0542 -5.9146 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -2.5009 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -3.8431 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0760 -2.8120 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6321 -2.4020 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7328 -1.1028 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0246 -1.7865 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9237 -4.3812 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2615 -4.6265 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6536 -5.1536 1.0224 H 0 0 0 0 0 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1 0 5 76 1 0 6 77 1 1 7 78 1 1 8 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 9 84 1 0 12 85 1 0 13 86 1 6 14 87 1 0 14 88 1 0 15 89 1 6 16 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 17 95 1 0 20 96 1 0 21 97 1 6 24 98 1 0 25 99 1 1 26100 1 0 26101 1 0 26102 1 0 29103 1 0 30104 1 6 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 40115 1 0 41116 1 6 42117 1 0 43118 1 0 45119 1 0 45120 1 0 45121 1 0 46122 1 0 47123 1 1 48124 1 0 48125 1 0 48126 1 0 49127 1 1 50128 1 0 50129 1 0 52130 1 0 53131 1 0 54132 1 0 55133 1 0 56134 1 0 58135 1 0 58136 1 0 58137 1 0 59138 1 1 60139 1 0 60140 1 0 60141 1 0 63142 1 0 64143 1 6 67144 1 0 68145 1 0 68146 1 0 69147 1 0 69148 1 0 73149 1 0 73150 1 0 73151 1 0 M END 3D SDF for NP0011727 ([D-Val1]MC‐LR)Mrv1652307012121563D 151152 0 0 0 0 999 V2000 -7.0940 -6.3372 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 -5.5868 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 -4.1456 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 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0 0 0 0 0 0 0 10.1237 -1.0896 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4055 -2.5914 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1068 0.9998 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9509 2.1322 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1144 1.0190 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3893 -1.2112 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5519 -2.3975 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -2.9708 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0927 -3.6439 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4882 -3.9330 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -0.7542 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -3.1738 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -2.2951 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -2.0924 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 -2.8147 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -4.6212 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -5.0572 3.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -2.8972 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -3.4771 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -5.6952 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 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0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 49 57 1 0 0 0 0 57 58 1 0 0 0 0 41 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 64 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 72 2 1 0 0 0 0 56 51 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 5 76 1 0 0 0 0 6 77 1 1 0 0 0 7 78 1 1 0 0 0 8 79 1 0 0 0 0 8 80 1 0 0 0 0 8 81 1 0 0 0 0 9 82 1 0 0 0 0 9 83 1 0 0 0 0 9 84 1 0 0 0 0 12 85 1 0 0 0 0 13 86 1 6 0 0 0 14 87 1 0 0 0 0 14 88 1 0 0 0 0 15 89 1 6 0 0 0 16 90 1 0 0 0 0 16 91 1 0 0 0 0 16 92 1 0 0 0 0 17 93 1 0 0 0 0 17 94 1 0 0 0 0 17 95 1 0 0 0 0 20 96 1 0 0 0 0 21 97 1 6 0 0 0 24 98 1 0 0 0 0 25 99 1 1 0 0 0 26100 1 0 0 0 0 26101 1 0 0 0 0 26102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 6 0 0 0 31105 1 0 0 0 0 31106 1 0 0 0 0 32107 1 0 0 0 0 32108 1 0 0 0 0 33109 1 0 0 0 0 33110 1 0 0 0 0 36111 1 0 0 0 0 36112 1 0 0 0 0 37113 1 0 0 0 0 37114 1 0 0 0 0 40115 1 0 0 0 0 41116 1 6 0 0 0 42117 1 0 0 0 0 43118 1 0 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 46122 1 0 0 0 0 47123 1 1 0 0 0 48124 1 0 0 0 0 48125 1 0 0 0 0 48126 1 0 0 0 0 49127 1 1 0 0 0 50128 1 0 0 0 0 50129 1 0 0 0 0 52130 1 0 0 0 0 53131 1 0 0 0 0 54132 1 0 0 0 0 55133 1 0 0 0 0 56134 1 0 0 0 0 58135 1 0 0 0 0 58136 1 0 0 0 0 58137 1 0 0 0 0 59138 1 1 0 0 0 60139 1 0 0 0 0 60140 1 0 0 0 0 60141 1 0 0 0 0 63142 1 0 0 0 0 64143 1 6 0 0 0 67144 1 0 0 0 0 68145 1 0 0 0 0 68146 1 0 0 0 0 69147 1 0 0 0 0 69148 1 0 0 0 0 73149 1 0 0 0 0 73150 1 0 0 0 0 73151 1 0 0 0 0 M END > <DATABASE_ID> NP0011727 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=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(=C([H])[H])N(C(=O)C([H])([H])C1([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(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C51H78N10O12/c1-27(2)24-38-47(67)60-42(50(71)72)32(8)44(64)56-36(18-15-23-54-51(52)53)46(66)55-35(20-19-29(5)25-30(6)39(73-11)26-34-16-13-12-14-17-34)31(7)43(63)57-37(49(69)70)21-22-40(62)61(10)33(9)45(65)59-41(28(3)4)48(68)58-38/h12-14,16-17,19-20,25,27-28,30-32,35-39,41-42H,9,15,18,21-24,26H2,1-8,10-11H3,(H,55,66)(H,56,64)(H,57,63)(H,58,68)(H,59,65)(H,60,67)(H,69,70)(H,71,72)(H4,52,53,54)/b20-19+,29-25+/t30-,31-,32-,35-,36-,37+,38-,39-,41+,42+/m0/s1 > <INCHI_KEY> QEBMEJHOLOTQNA-ZTAMYMMKSA-N > <FORMULA> C51H78N10O12 > <MOLECULAR_WEIGHT> 1023.243 > <EXACT_MASS> 1022.580067992 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 151 > <JCHEM_AVERAGE_POLARIZABILITY> 111.50300466700696 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-5-(propan-2-yl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 1.80 > <JCHEM_LOGP> -0.5441409458230739 > <ALOGPS_LOGS> -5.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.6675270514495146 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.0621394235483623 > <JCHEM_PKA_STRONGEST_BASIC> 10.824169367367102 > <JCHEM_POLAR_SURFACE_AREA> 343.14 > <JCHEM_REFRACTIVITY> 272.2773000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.99e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-isopropyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011727 ([D-Val1]MC‐LR)RDKit 3D 151152 0 0 0 0 0 0 0 0999 V2000 -7.0940 -6.3372 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 -5.5868 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 -4.1456 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 -3.6032 -2.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 -3.1835 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -2.9517 0.9653 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8680 -3.0159 1.1364 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6132 -2.0258 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4357 -4.3816 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 -1.7150 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 -1.9265 2.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0340 -0.3855 1.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 0.3258 -0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7519 1.4481 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6087 2.2557 -1.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6720 3.3489 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0135 1.3356 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 0.7011 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 -0.3540 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 1.8367 -0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 3.1068 0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9437 3.1391 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 2.0665 2.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 4.2384 2.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 3.5214 0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9242 4.8322 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 3.7025 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 3.8930 -2.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 3.6916 -1.6087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 2.8779 -1.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2937 3.4113 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 4.6824 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 5.8795 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 7.0816 -0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 7.9275 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 9.0888 0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 7.7710 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 2.5527 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 3.5746 0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 1.2651 0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 0.1691 0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2327 0.3643 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 0.0173 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6739 0.1627 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8467 0.7052 2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 -0.2026 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1014 -0.0675 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7831 0.7427 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7659 -1.3977 0.6613 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1493 -1.4871 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2118 -0.7680 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6156 0.5054 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6376 1.1242 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3080 0.5336 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8728 -0.7334 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8611 -1.3950 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 -2.0354 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 -3.2174 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -1.0974 1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2867 -2.2073 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -1.3886 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -0.3211 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -2.5949 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -3.6421 0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0583 -3.5914 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -2.7046 2.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -4.6008 2.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 -3.7038 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -5.0574 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -5.7571 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -5.8802 -1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -6.2915 -1.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -7.7366 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0318 -7.4082 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0542 -5.9146 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -2.5009 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -3.8431 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0760 -2.8120 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6321 -2.4020 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7328 -1.1028 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0246 -1.7865 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9237 -4.3812 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2615 -4.6265 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6536 -5.1536 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 0.2222 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0576 -0.3823 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7505 0.9528 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8357 2.0654 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 2.7477 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8314 3.6381 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2499 4.2765 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 3.0242 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5883 0.4609 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6632 1.8653 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 0.9090 -3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 1.7976 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 3.9299 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 4.9450 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 2.6928 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 5.4338 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 5.3717 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 4.7185 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 4.4051 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 1.8859 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 3.5218 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 2.6032 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 4.5824 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 4.9317 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 5.7083 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 6.1182 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 9.0102 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 10.0070 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 7.6058 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 7.8180 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 1.1208 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 0.0466 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 0.7990 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 -0.4098 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 0.2591 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 0.3678 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 1.7921 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -0.6206 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2277 0.5049 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 1.6280 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 1.0580 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5138 0.1199 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 -2.0949 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 -1.0896 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4055 -2.5914 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1068 0.9998 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9509 2.1322 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1144 1.0190 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3893 -1.2112 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5519 -2.3975 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -2.9708 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0927 -3.6439 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4882 -3.9330 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -0.7542 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -3.1738 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -2.2951 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -2.0924 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 -2.8147 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -4.6212 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -5.0572 3.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -2.8972 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -3.4771 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -5.6952 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -5.1045 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 -8.2667 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -7.7962 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -8.1634 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 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 1 0 33 34 1 0 34 35 2 3 35 36 1 0 35 37 1 0 30 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 49 57 1 0 57 58 1 0 41 59 1 0 59 60 1 0 59 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 64 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 72 2 1 0 56 51 1 0 1 74 1 0 1 75 1 0 5 76 1 0 6 77 1 1 7 78 1 1 8 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 9 84 1 0 12 85 1 0 13 86 1 6 14 87 1 0 14 88 1 0 15 89 1 6 16 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 17 95 1 0 20 96 1 0 21 97 1 6 24 98 1 0 25 99 1 1 26100 1 0 26101 1 0 26102 1 0 29103 1 0 30104 1 6 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 40115 1 0 41116 1 6 42117 1 0 43118 1 0 45119 1 0 45120 1 0 45121 1 0 46122 1 0 47123 1 1 48124 1 0 48125 1 0 48126 1 0 49127 1 1 50128 1 0 50129 1 0 52130 1 0 53131 1 0 54132 1 0 55133 1 0 56134 1 0 58135 1 0 58136 1 0 58137 1 0 59138 1 1 60139 1 0 60140 1 0 60141 1 0 63142 1 0 64143 1 6 67144 1 0 68145 1 0 68146 1 0 69147 1 0 69148 1 0 73149 1 0 73150 1 0 73151 1 0 M END PDB for NP0011727 ([D-Val1]MC‐LR)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 -7.094 -6.337 -1.519 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.024 -5.587 -1.319 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.196 -4.146 -1.320 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.748 -3.603 -2.389 0.00 0.00 O+0 HETATM 5 N UNK 0 -5.861 -3.184 -0.336 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.367 -2.952 0.965 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.868 -3.016 1.136 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.613 -2.026 0.273 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.436 -4.382 0.890 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.810 -1.715 1.559 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.992 -1.927 2.550 0.00 0.00 O+0 HETATM 12 N UNK 0 -6.034 -0.386 1.218 0.00 0.00 N+0 HETATM 13 C UNK 0 -5.770 0.326 -0.012 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.752 1.448 -0.147 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.609 2.256 -1.387 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.672 3.349 -1.365 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.013 1.336 -2.550 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.352 0.701 -0.140 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.633 -0.354 0.115 0.00 0.00 O+0 HETATM 20 N UNK 0 -3.657 1.837 -0.449 0.00 0.00 N+0 HETATM 21 C UNK 0 -3.476 3.107 0.219 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.944 3.139 1.595 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.396 2.067 2.136 0.00 0.00 O+0 HETATM 24 O UNK 0 -3.966 4.238 2.436 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.991 3.521 0.212 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.924 4.832 0.982 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.480 3.703 -1.168 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.415 3.893 -2.044 0.00 0.00 O+0 HETATM 29 N UNK 0 -0.155 3.692 -1.609 0.00 0.00 N+0 HETATM 30 C UNK 0 0.952 2.878 -1.232 0.00 0.00 C+0 HETATM 31 C UNK 0 2.294 3.411 -1.617 0.00 0.00 C+0 HETATM 32 C UNK 0 2.749 4.682 -1.040 0.00 0.00 C+0 HETATM 33 C UNK 0 1.890 5.880 -1.269 0.00 0.00 C+0 HETATM 34 N UNK 0 2.527 7.082 -0.674 0.00 0.00 N+0 HETATM 35 C UNK 0 1.761 7.928 -0.108 0.00 0.00 C+0 HETATM 36 N UNK 0 2.324 9.089 0.474 0.00 0.00 N+0 HETATM 37 N UNK 0 0.345 7.771 -0.026 0.00 0.00 N+0 HETATM 38 C UNK 0 1.007 2.553 0.221 0.00 0.00 C+0 HETATM 39 O UNK 0 1.072 3.575 0.995 0.00 0.00 O+0 HETATM 40 N UNK 0 0.996 1.265 0.784 0.00 0.00 N+0 HETATM 41 C UNK 0 1.888 0.169 0.381 0.00 0.00 C+0 HETATM 42 C UNK 0 3.233 0.364 0.996 0.00 0.00 C+0 HETATM 43 C UNK 0 4.288 0.017 0.329 0.00 0.00 C+0 HETATM 44 C UNK 0 5.674 0.163 0.836 0.00 0.00 C+0 HETATM 45 C UNK 0 5.847 0.705 2.184 0.00 0.00 C+0 HETATM 46 C UNK 0 6.693 -0.203 0.105 0.00 0.00 C+0 HETATM 47 C UNK 0 8.101 -0.068 0.585 0.00 0.00 C+0 HETATM 48 C UNK 0 8.783 0.743 -0.538 0.00 0.00 C+0 HETATM 49 C UNK 0 8.766 -1.398 0.661 0.00 0.00 C+0 HETATM 50 C UNK 0 10.149 -1.487 1.172 0.00 0.00 C+0 HETATM 51 C UNK 0 11.212 -0.768 0.474 0.00 0.00 C+0 HETATM 52 C UNK 0 11.616 0.505 0.848 0.00 0.00 C+0 HETATM 53 C UNK 0 12.638 1.124 0.175 0.00 0.00 C+0 HETATM 54 C UNK 0 13.308 0.534 -0.887 0.00 0.00 C+0 HETATM 55 C UNK 0 12.873 -0.733 -1.225 0.00 0.00 C+0 HETATM 56 C UNK 0 11.861 -1.395 -0.588 0.00 0.00 C+0 HETATM 57 O UNK 0 8.772 -2.035 -0.613 0.00 0.00 O+0 HETATM 58 C UNK 0 8.037 -3.217 -0.592 0.00 0.00 C+0 HETATM 59 C UNK 0 1.290 -1.097 1.048 0.00 0.00 C+0 HETATM 60 C UNK 0 2.287 -2.207 1.054 0.00 0.00 C+0 HETATM 61 C UNK 0 0.044 -1.389 0.319 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.604 -0.321 -0.034 0.00 0.00 O+0 HETATM 63 N UNK 0 -0.539 -2.595 -0.049 0.00 0.00 N+0 HETATM 64 C UNK 0 -1.164 -3.642 0.709 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.058 -3.591 2.149 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.469 -2.705 2.767 0.00 0.00 O+0 HETATM 67 O UNK 0 -1.654 -4.601 2.895 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.654 -3.704 0.271 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.214 -5.057 0.520 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.553 -5.757 -0.739 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.549 -5.880 -1.540 0.00 0.00 O+0 HETATM 72 N UNK 0 -4.773 -6.292 -1.172 0.00 0.00 N+0 HETATM 73 C UNK 0 -4.778 -7.737 -1.546 0.00 0.00 C+0 HETATM 74 H UNK 0 -7.032 -7.408 -1.528 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.054 -5.915 -1.689 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.076 -2.501 -0.644 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.003 -3.843 1.585 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.076 -2.812 2.224 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.632 -2.402 0.004 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.733 -1.103 0.881 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.025 -1.787 -0.623 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.924 -4.381 -0.102 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.261 -4.627 1.609 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.654 -5.154 1.022 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.461 0.222 1.993 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.058 -0.382 -0.844 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.750 0.953 -0.220 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.836 2.065 0.782 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.665 2.748 -1.571 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.831 3.638 -2.440 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.250 4.277 -0.888 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.623 3.024 -0.950 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.588 0.461 -2.184 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.663 1.865 -3.275 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.099 0.909 -3.025 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.111 1.798 -1.381 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.981 3.930 -0.324 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.676 4.945 2.304 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.459 2.693 0.712 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.112 5.434 0.496 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.870 5.372 0.781 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.776 4.718 2.053 0.00 0.00 H+0 HETATM 103 H UNK 0 0.063 4.405 -2.385 0.00 0.00 H+0 HETATM 104 H UNK 0 0.858 1.886 -1.768 0.00 0.00 H+0 HETATM 105 H UNK 0 2.378 3.522 -2.749 0.00 0.00 H+0 HETATM 106 H UNK 0 3.073 2.603 -1.422 0.00 0.00 H+0 HETATM 107 H UNK 0 3.036 4.582 0.047 0.00 0.00 H+0 HETATM 108 H UNK 0 3.747 4.932 -1.540 0.00 0.00 H+0 HETATM 109 H UNK 0 0.924 5.708 -0.730 0.00 0.00 H+0 HETATM 110 H UNK 0 1.720 6.118 -2.324 0.00 0.00 H+0 HETATM 111 H UNK 0 3.187 9.010 1.045 0.00 0.00 H+0 HETATM 112 H UNK 0 1.891 10.007 0.339 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.053 7.606 0.920 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.267 7.818 -0.865 0.00 0.00 H+0 HETATM 115 H UNK 0 0.274 1.121 1.566 0.00 0.00 H+0 HETATM 116 H UNK 0 1.953 0.047 -0.694 0.00 0.00 H+0 HETATM 117 H UNK 0 3.306 0.799 1.996 0.00 0.00 H+0 HETATM 118 H UNK 0 4.174 -0.410 -0.669 0.00 0.00 H+0 HETATM 119 H UNK 0 5.005 0.259 2.805 0.00 0.00 H+0 HETATM 120 H UNK 0 6.758 0.368 2.723 0.00 0.00 H+0 HETATM 121 H UNK 0 5.820 1.792 2.232 0.00 0.00 H+0 HETATM 122 H UNK 0 6.535 -0.621 -0.893 0.00 0.00 H+0 HETATM 123 H UNK 0 8.228 0.505 1.487 0.00 0.00 H+0 HETATM 124 H UNK 0 9.240 1.628 -0.109 0.00 0.00 H+0 HETATM 125 H UNK 0 8.026 1.058 -1.307 0.00 0.00 H+0 HETATM 126 H UNK 0 9.514 0.120 -1.052 0.00 0.00 H+0 HETATM 127 H UNK 0 8.132 -2.095 1.309 0.00 0.00 H+0 HETATM 128 H UNK 0 10.124 -1.090 2.230 0.00 0.00 H+0 HETATM 129 H UNK 0 10.406 -2.591 1.276 0.00 0.00 H+0 HETATM 130 H UNK 0 11.107 1.000 1.680 0.00 0.00 H+0 HETATM 131 H UNK 0 12.951 2.132 0.478 0.00 0.00 H+0 HETATM 132 H UNK 0 14.114 1.019 -1.419 0.00 0.00 H+0 HETATM 133 H UNK 0 13.389 -1.211 -2.060 0.00 0.00 H+0 HETATM 134 H UNK 0 11.552 -2.397 -0.891 0.00 0.00 H+0 HETATM 135 H UNK 0 6.991 -2.971 -0.312 0.00 0.00 H+0 HETATM 136 H UNK 0 8.093 -3.644 -1.609 0.00 0.00 H+0 HETATM 137 H UNK 0 8.488 -3.933 0.148 0.00 0.00 H+0 HETATM 138 H UNK 0 1.144 -0.754 2.098 0.00 0.00 H+0 HETATM 139 H UNK 0 1.754 -3.174 1.224 0.00 0.00 H+0 HETATM 140 H UNK 0 2.815 -2.295 0.079 0.00 0.00 H+0 HETATM 141 H UNK 0 2.990 -2.092 1.915 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.561 -2.815 -1.120 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.763 -4.621 0.295 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.175 -5.057 3.675 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.178 -2.897 0.808 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.648 -3.477 -0.816 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.392 -5.695 0.977 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.015 -5.104 1.276 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.309 -8.267 -0.743 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.337 -7.796 -2.526 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.802 -8.163 -1.689 0.00 0.00 H+0 CONECT 1 2 74 75 CONECT 2 1 3 72 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 76 CONECT 6 5 7 10 77 CONECT 7 6 8 9 78 CONECT 8 7 79 80 81 CONECT 9 7 82 83 84 CONECT 10 6 11 12 CONECT 11 10 CONECT 12 10 13 85 CONECT 13 12 14 18 86 CONECT 14 13 15 87 88 CONECT 15 14 16 17 89 CONECT 16 15 90 91 92 CONECT 17 15 93 94 95 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 96 CONECT 21 20 22 25 97 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 98 CONECT 25 21 26 27 99 CONECT 26 25 100 101 102 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 103 CONECT 30 29 31 38 104 CONECT 31 30 32 105 106 CONECT 32 31 33 107 108 CONECT 33 32 34 109 110 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 111 112 CONECT 37 35 113 114 CONECT 38 30 39 40 CONECT 39 38 CONECT 40 38 41 115 CONECT 41 40 42 59 116 CONECT 42 41 43 117 CONECT 43 42 44 118 CONECT 44 43 45 46 CONECT 45 44 119 120 121 CONECT 46 44 47 122 CONECT 47 46 48 49 123 CONECT 48 47 124 125 126 CONECT 49 47 50 57 127 CONECT 50 49 51 128 129 CONECT 51 50 52 56 CONECT 52 51 53 130 CONECT 53 52 54 131 CONECT 54 53 55 132 CONECT 55 54 56 133 CONECT 56 55 51 134 CONECT 57 49 58 CONECT 58 57 135 136 137 CONECT 59 41 60 61 138 CONECT 60 59 139 140 141 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 142 CONECT 64 63 65 68 143 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 144 CONECT 68 64 69 145 146 CONECT 69 68 70 147 148 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 2 CONECT 73 72 149 150 151 CONECT 74 1 CONECT 75 1 CONECT 76 5 CONECT 77 6 CONECT 78 7 CONECT 79 8 CONECT 80 8 CONECT 81 8 CONECT 82 9 CONECT 83 9 CONECT 84 9 CONECT 85 12 CONECT 86 13 CONECT 87 14 CONECT 88 14 CONECT 89 15 CONECT 90 16 CONECT 91 16 CONECT 92 16 CONECT 93 17 CONECT 94 17 CONECT 95 17 CONECT 96 20 CONECT 97 21 CONECT 98 24 CONECT 99 25 CONECT 100 26 CONECT 101 26 CONECT 102 26 CONECT 103 29 CONECT 104 30 CONECT 105 31 CONECT 106 31 CONECT 107 32 CONECT 108 32 CONECT 109 33 CONECT 110 33 CONECT 111 36 CONECT 112 36 CONECT 113 37 CONECT 114 37 CONECT 115 40 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 45 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 47 CONECT 124 48 CONECT 125 48 CONECT 126 48 CONECT 127 49 CONECT 128 50 CONECT 129 50 CONECT 130 52 CONECT 131 53 CONECT 132 54 CONECT 133 55 CONECT 134 56 CONECT 135 58 CONECT 136 58 CONECT 137 58 CONECT 138 59 CONECT 139 60 CONECT 140 60 CONECT 141 60 CONECT 142 63 CONECT 143 64 CONECT 144 67 CONECT 145 68 CONECT 146 68 CONECT 147 69 CONECT 148 69 CONECT 149 73 CONECT 150 73 CONECT 151 73 MASTER 0 0 0 0 0 0 0 0 151 0 304 0 END SMILES for NP0011727 ([D-Val1]MC‐LR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=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(=C([H])[H])N(C(=O)C([H])([H])C1([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(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0011727 ([D-Val1]MC‐LR)InChI=1S/C51H78N10O12/c1-27(2)24-38-47(67)60-42(50(71)72)32(8)44(64)56-36(18-15-23-54-51(52)53)46(66)55-35(20-19-29(5)25-30(6)39(73-11)26-34-16-13-12-14-17-34)31(7)43(63)57-37(49(69)70)21-22-40(62)61(10)33(9)45(65)59-41(28(3)4)48(68)58-38/h12-14,16-17,19-20,25,27-28,30-32,35-39,41-42H,9,15,18,21-24,26H2,1-8,10-11H3,(H,55,66)(H,56,64)(H,57,63)(H,58,68)(H,59,65)(H,60,67)(H,69,70)(H,71,72)(H4,52,53,54)/b20-19+,29-25+/t30-,31-,32-,35-,36-,37+,38-,39-,41+,42+/m0/s1 3D Structure for NP0011727 ([D-Val1]MC‐LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C51H78N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1023.2430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1022.58007 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-5-(propan-2-yl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-isopropyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C51H78N10O12/c1-27(2)24-38-47(67)60-42(50(71)72)32(8)44(64)56-36(18-15-23-54-51(52)53)46(66)55-35(20-19-29(5)25-30(6)39(73-11)26-34-16-13-12-14-17-34)31(7)43(63)57-37(49(69)70)21-22-40(62)61(10)33(9)45(65)59-41(28(3)4)48(68)58-38/h12-14,16-17,19-20,25,27-28,30-32,35-39,41-42H,9,15,18,21-24,26H2,1-8,10-11H3,(H,55,66)(H,56,64)(H,57,63)(H,58,68)(H,59,65)(H,60,67)(H,69,70)(H,71,72)(H4,52,53,54)/b20-19+,29-25+/t30-,31-,32-,35-,36-,37+,38-,39-,41+,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QEBMEJHOLOTQNA-ZTAMYMMKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA028738 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146684764 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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