Showing NP-Card for Trichokonin V (NP0022428)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:36:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022428 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Trichokonin V | ||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | Trichokonin V is found in Trichoderma koningii. It was first documented in 1995 (PMID: 7728928). Based on a literature review very few articles have been published on 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-N-{1-[(1-{[1-({[(1-{[1-(2-{[1-({1-[(1-{[1-({1-[(1-hydroxy-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-1-methylethyl}pentanediimidic acid (PMID: 8882456). | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022428 (Trichokonin V)Mrv1652307042108073D 276277 0 0 0 0 999 V2000 -11.5315 -0.4585 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2645 1.0205 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8675 1.7330 -0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3323 1.5533 1.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0487 2.9713 1.2864 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3147 3.7734 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4810 3.5023 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0078 3.2495 2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1783 2.5821 3.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9516 4.1563 2.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 4.4627 3.0831 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8911 3.2589 3.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 5.6349 2.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 6.5891 2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 5.6953 2.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 6.8537 2.4593 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3368 8.0384 3.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 7.0929 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 6.4815 2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 5.7862 3.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 6.7928 1.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 6.3298 2.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0515 4.8578 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 7.0285 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 8.1046 0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 6.4103 1.2984 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 6.8168 0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1264 6.9561 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 8.0829 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 5.7196 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 4.6366 1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 5.6366 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 4.3963 0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4512 4.5925 1.6839 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6538 4.9473 2.9094 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5391 5.1363 4.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 5.5142 5.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 4.9824 4.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 3.8418 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 4.5802 -1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1775 2.4420 -0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8783 1.7429 -1.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3384 1.6899 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 2.6107 -3.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2435 0.4430 -2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 0.4805 -2.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8642 -0.8111 -2.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 -2.0000 -2.6757 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8302 -2.8273 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5757 -2.5853 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 -3.8360 -1.3611 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -4.6580 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8284 -5.4991 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -3.8334 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -5.5990 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -6.3124 -1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 -5.6725 0.3912 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -6.5525 0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1831 -6.1869 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -5.2095 1.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -6.7731 1.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 -6.2161 2.3418 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8265 -6.6918 3.7450 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0349 -8.1528 3.9964 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0879 -9.0623 3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -8.3875 5.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -6.2376 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -7.0869 1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -5.2966 2.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -5.1196 2.3901 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5001 -6.2518 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 -5.1064 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1705 -3.8352 2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 -3.1166 3.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 -3.2349 2.9079 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7494 -3.7444 2.5564 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5910 -3.0865 3.6871 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0828 -1.6599 3.5553 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6489 -1.8241 3.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2335 -0.8997 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1881 -0.2141 1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 -0.8987 1.7241 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 -0.8941 1.2988 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6149 -0.5021 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 0.5430 2.9438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 -1.3531 2.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -1.0976 3.3711 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6367 -0.4302 4.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 -2.5829 3.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 -0.6621 2.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -1.2571 1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 0.2577 2.8739 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7561 0.4733 1.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6397 1.6037 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.7883 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 0.7825 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 1.0857 0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 0.7650 -0.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 1.0846 -1.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4418 2.3775 -2.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8692 3.1125 -3.4627 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4434 3.4602 -3.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 4.5613 -3.9313 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 2.7634 -2.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -0.0975 -2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -1.1023 -2.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 -0.1180 -3.9693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -1.1269 -4.9793 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5511 -2.5393 -4.4152 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5159 -2.8827 -3.3921 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6781 -4.2342 -2.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -4.6731 -1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 -5.0062 -3.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.9459 -6.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -0.5314 -5.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -1.1682 -7.4737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -0.9820 -8.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7435 0.5240 -9.0007 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1596 1.3384 -7.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -1.7263 -9.8244 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4889 -3.1868 -9.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -3.8465 -9.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 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H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2914 4.3988 4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 3.4166 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 3.3334 3.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 2.3208 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 4.8954 3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 8.4204 3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 7.7482 3.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 8.8335 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 8.0279 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 6.2829 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 7.0702 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 7.3650 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 6.2674 3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 4.8612 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 4.3154 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 4.4479 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 5.4863 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 7.2443 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 7.6972 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 6.0112 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 8.0240 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H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 8.8738 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 6.4123 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 3.6469 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0720 3.6994 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0929 5.4448 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 5.8970 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9788 4.0953 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 6.4660 5.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 4.7911 5.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5155 1.8846 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8716 1.1051 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7173 2.7168 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5043 1.2129 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 3.4728 -3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6994 2.9525 -3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 2.0156 -4.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8727 -0.9610 -2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 -1.6096 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -4.0369 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 -6.3203 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -4.8617 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59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 62 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 70 73 1 1 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 80 82 1 0 82 83 1 0 83 84 1 0 84 85 2 0 84 86 1 0 86 87 1 0 87 88 1 0 87 89 1 0 87 90 1 6 90 91 2 0 90 92 1 0 92 93 1 0 93 94 1 0 93 95 1 0 93 96 1 6 96 97 2 0 96 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 102104 2 0 99105 1 0 105106 2 0 105107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 111113 2 0 108114 1 0 114115 2 0 114116 1 0 116117 1 0 117118 1 0 118119 1 0 117120 1 0 120121 1 0 121122 2 0 122123 1 0 123124 2 0 124125 1 0 125126 2 0 83127 1 0 127128 1 0 127129 1 0 48130 1 0 130131 1 0 130132 1 0 79 75 1 0 126121 1 0 1133 1 0 1134 1 0 1135 1 0 4136 1 0 6137 1 0 6138 1 0 6139 1 0 7140 1 0 7141 1 0 7142 1 0 10143 1 0 11144 1 1 12145 1 0 12146 1 0 12147 1 0 15148 1 0 17149 1 0 17150 1 0 17151 1 0 18152 1 0 18153 1 0 18154 1 0 21155 1 0 22156 1 1 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119255 1 0 120256 1 0 120257 1 0 122258 1 0 123259 1 0 124260 1 0 125261 1 0 126262 1 0 127263 1 6 128264 1 0 128265 1 0 128266 1 0 129267 1 0 129268 1 0 129269 1 0 130270 1 1 131271 1 0 131272 1 0 131273 1 0 132274 1 0 132275 1 0 132276 1 0 M END 3D SDF for NP0022428 (Trichokonin V)Mrv1652307042108073D 276277 0 0 0 0 999 V2000 -11.5315 -0.4585 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2645 1.0205 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8675 1.7330 -0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3323 1.5533 1.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0487 2.9713 1.2864 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3147 3.7734 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4810 3.5023 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0078 3.2495 2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1783 2.5821 3.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9516 4.1563 2.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 4.4627 3.0831 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8911 3.2589 3.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 5.6349 2.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 6.5891 2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 5.6953 2.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 6.8537 2.4593 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3368 8.0384 3.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 7.0929 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 6.4815 2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 5.7862 3.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 6.7928 1.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 6.3298 2.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0515 4.8578 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 7.0285 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 8.1046 0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 6.4103 1.2984 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 6.8168 0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1264 6.9561 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 8.0829 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 5.7196 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 4.6366 1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 5.6366 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 4.3963 0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4512 4.5925 1.6839 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6538 4.9473 2.9094 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5391 5.1363 4.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 5.5142 5.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 4.9824 4.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 3.8418 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 4.5802 -1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1775 2.4420 -0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8783 1.7429 -1.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3384 1.6899 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 2.6107 -3.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2435 0.4430 -2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 0.4805 -2.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8642 -0.8111 -2.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 -2.0000 -2.6757 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8302 -2.8273 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5757 -2.5853 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 -3.8360 -1.3611 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -4.6580 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8284 -5.4991 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -3.8334 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -5.5990 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -6.3124 -1.5131 O 0 0 0 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[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C87H144N22O23/c1-44(2)40-55(95-60(115)42-91-72(125)80(10,11)106-71(124)62(46(5)6)100-77(130)84(18,19)104-67(120)54(35-38-59(90)114)98-75(128)83(16,17)103-64(117)48(8)93-74(127)82(14,15)102-63(116)47(7)92-73(126)81(12,13)101-49(9)111)68(121)105-87(24,25)79(132)109-39-29-32-56(109)69(122)99-61(45(3)4)70(123)107-86(22,23)78(131)108-85(20,21)76(129)97-53(34-37-58(89)113)66(119)96-52(33-36-57(88)112)65(118)94-51(43-110)41-50-30-27-26-28-31-50/h26-28,30-31,44-48,51-56,61-62,110H,29,32-43H2,1-25H3,(H2,88,112)(H2,89,113)(H2,90,114)(H,91,125)(H,92,126)(H,93,127)(H,94,118)(H,95,115)(H,96,119)(H,97,129)(H,98,128)(H,99,122)(H,100,130)(H,101,111)(H,102,116)(H,103,117)(H,104,120)(H,105,121)(H,106,124)(H,107,123)(H,108,131)/t47-,48-,51-,52+,53-,54+,55+,56+,61-,62-/m0/s1 > <INCHI_KEY> MJBZRGWWWCKDOB-UHFFFAOYSA-N > <FORMULA> C87H144N22O23 > <MOLECULAR_WEIGHT> 1866.24 > <EXACT_MASS> 1865.077468985 > <JCHEM_ACCEPTOR_COUNT> 23 > <JCHEM_ATOM_COUNT> 276 > <JCHEM_AVERAGE_POLARIZABILITY> 197.84827442040023 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]-2-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide > <JCHEM_LOGP> -6.366305767666665 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.754541861544435 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.382950513240939 > <JCHEM_POLAR_SURFACE_AREA> 693.6099999999999 > <JCHEM_REFRACTIVITY> 476.4501000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 52 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]-2-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022428 (Trichokonin V)RDKit 3D 276277 0 0 0 0 0 0 0 0999 V2000 -11.5315 -0.4585 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2645 1.0205 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8675 1.7330 -0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3323 1.5533 1.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0487 2.9713 1.2864 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3147 3.7734 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4810 3.5023 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0078 3.2495 2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1783 2.5821 3.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9516 4.1563 2.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 4.4627 3.0831 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8911 3.2589 3.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 5.6349 2.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 6.5891 2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 5.6953 2.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 6.8537 2.4593 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3368 8.0384 3.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 7.0929 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 6.4815 2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 5.7862 3.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 6.7928 1.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 6.3298 2.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0515 4.8578 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 7.0285 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 8.1046 0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 6.4103 1.2984 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 6.8168 0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1264 6.9561 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 8.0829 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 5.7196 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 4.6366 1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 5.6366 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 4.3963 0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4512 4.5925 1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 4.9473 2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 5.1363 4.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 5.5142 5.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 4.9824 4.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 3.8418 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 4.5802 -1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1775 2.4420 -0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8783 1.7429 -1.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3384 1.6899 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 2.6107 -3.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2435 0.4430 -2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 0.4805 -2.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8642 -0.8111 -2.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 -2.0000 -2.6757 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8302 -2.8273 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5757 -2.5853 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 -3.8360 -1.3611 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -4.6580 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8284 -5.4991 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -3.8334 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -5.5990 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -6.3124 -1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 -5.6725 0.3912 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -6.5525 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -6.1869 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -5.2095 1.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -6.7731 1.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 -6.2161 2.3418 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8265 -6.6918 3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 -8.1528 3.9964 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0879 -9.0623 3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -8.3875 5.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -6.2376 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -7.0869 1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -5.2966 2.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -5.1196 2.3901 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5001 -6.2518 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 -5.1064 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1705 -3.8352 2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 -3.1166 3.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 -3.2349 2.9079 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7494 -3.7444 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5910 -3.0865 3.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0828 -1.6599 3.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -1.8241 3.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2335 -0.8997 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1881 -0.2141 1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 -0.8987 1.7241 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 -0.8941 1.2988 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6149 -0.5021 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 0.5430 2.9438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 -1.3531 2.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -1.0976 3.3711 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6367 -0.4302 4.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 -2.5829 3.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 -0.6621 2.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -1.2571 1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 0.2577 2.8739 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7561 0.4733 1.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6397 1.6037 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.7883 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 0.7825 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 1.0857 0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 0.7650 -0.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 1.0846 -1.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4418 2.3775 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 3.1125 -3.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 3.4602 -3.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 4.5613 -3.9313 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 2.7634 -2.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -0.0975 -2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -1.1023 -2.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 -0.1180 -3.9693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -1.1269 -4.9793 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5511 -2.5393 -4.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -2.8827 -3.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 -4.2342 -2.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -4.6731 -1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 -5.0062 -3.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.9459 -6.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -0.5314 -5.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -1.1682 -7.4737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -0.9820 -8.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7435 0.5240 -9.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 1.3384 -7.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -1.7263 -9.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 -3.1868 -9.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -3.8465 -9.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -5.2174 -9.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -5.9791 -9.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5464 -5.2956 -10.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -3.9242 -10.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -0.0460 0.0235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7255 1.3713 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 -0.6277 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5554 -2.7285 -3.8748 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5508 -1.7693 -5.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8076 -3.9656 -4.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2092 -0.8905 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6115 -0.6259 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9518 -0.9671 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8458 0.9415 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4691 3.7619 2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1906 4.8042 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1827 3.3079 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0963 3.1988 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4272 3.2171 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5836 4.6249 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9242 4.6442 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2914 4.3988 4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 3.4166 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 3.3334 3.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 2.3208 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 4.8954 3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 8.4204 3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 7.7482 3.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 8.8335 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 8.0279 0.9088 H 0 0 0 0 0 0 0 0 0 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HETATM 1 C UNK 0 -11.531 -0.459 0.322 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.264 1.020 0.323 0.00 0.00 C+0 HETATM 3 O UNK 0 -11.867 1.733 -0.500 0.00 0.00 O+0 HETATM 4 N UNK 0 -10.332 1.553 1.261 0.00 0.00 N+0 HETATM 5 C UNK 0 -10.049 2.971 1.286 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.315 3.773 1.613 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.481 3.502 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.008 3.249 2.345 0.00 0.00 C+0 HETATM 9 O UNK 0 -9.178 2.582 3.418 0.00 0.00 O+0 HETATM 10 N UNK 0 -7.952 4.156 2.128 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.900 4.463 3.083 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.891 3.259 3.030 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.117 5.635 2.686 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.726 6.589 2.161 0.00 0.00 O+0 HETATM 15 N UNK 0 -4.726 5.695 2.880 0.00 0.00 N+0 HETATM 16 C UNK 0 -3.907 6.854 2.459 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.337 8.038 3.274 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.286 7.093 1.003 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.488 6.481 2.642 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.251 5.786 3.705 0.00 0.00 O+0 HETATM 21 N UNK 0 -1.434 6.793 1.793 0.00 0.00 N+0 HETATM 22 C UNK 0 -0.098 6.330 2.092 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.052 4.858 1.620 0.00 0.00 C+0 HETATM 24 C UNK 0 0.980 7.029 1.331 0.00 0.00 C+0 HETATM 25 O UNK 0 0.697 8.105 0.771 0.00 0.00 O+0 HETATM 26 N UNK 0 2.242 6.410 1.298 0.00 0.00 N+0 HETATM 27 C UNK 0 3.446 6.817 0.649 0.00 0.00 C+0 HETATM 28 C UNK 0 3.126 6.956 -0.840 0.00 0.00 C+0 HETATM 29 C UNK 0 4.046 8.083 1.124 0.00 0.00 C+0 HETATM 30 C UNK 0 4.447 5.720 0.727 0.00 0.00 C+0 HETATM 31 O UNK 0 4.026 4.637 1.336 0.00 0.00 O+0 HETATM 32 N UNK 0 5.762 5.637 0.268 0.00 0.00 N+0 HETATM 33 C UNK 0 6.492 4.396 0.498 0.00 0.00 C+0 HETATM 34 C UNK 0 7.451 4.593 1.684 0.00 0.00 C+0 HETATM 35 C UNK 0 6.654 4.947 2.909 0.00 0.00 C+0 HETATM 36 C UNK 0 7.539 5.136 4.065 0.00 0.00 C+0 HETATM 37 N UNK 0 6.969 5.514 5.300 0.00 0.00 N+0 HETATM 38 O UNK 0 8.787 4.982 4.034 0.00 0.00 O+0 HETATM 39 C UNK 0 7.258 3.842 -0.615 0.00 0.00 C+0 HETATM 40 O UNK 0 7.984 4.580 -1.296 0.00 0.00 O+0 HETATM 41 N UNK 0 7.178 2.442 -0.935 0.00 0.00 N+0 HETATM 42 C UNK 0 7.878 1.743 -1.965 0.00 0.00 C+0 HETATM 43 C UNK 0 9.338 1.690 -1.689 0.00 0.00 C+0 HETATM 44 C UNK 0 7.692 2.611 -3.237 0.00 0.00 C+0 HETATM 45 C UNK 0 7.244 0.443 -2.213 0.00 0.00 C+0 HETATM 46 O UNK 0 5.952 0.481 -2.253 0.00 0.00 O+0 HETATM 47 N UNK 0 7.864 -0.811 -2.410 0.00 0.00 N+0 HETATM 48 C UNK 0 7.011 -2.000 -2.676 0.00 0.00 C+0 HETATM 49 C UNK 0 6.830 -2.827 -1.471 0.00 0.00 C+0 HETATM 50 O UNK 0 7.576 -2.585 -0.484 0.00 0.00 O+0 HETATM 51 N UNK 0 5.881 -3.836 -1.361 0.00 0.00 N+0 HETATM 52 C UNK 0 5.630 -4.658 -0.197 0.00 0.00 C+0 HETATM 53 C UNK 0 6.828 -5.499 0.165 0.00 0.00 C+0 HETATM 54 C UNK 0 5.233 -3.833 1.028 0.00 0.00 C+0 HETATM 55 C UNK 0 4.489 -5.599 -0.487 0.00 0.00 C+0 HETATM 56 O UNK 0 4.511 -6.312 -1.513 0.00 0.00 O+0 HETATM 57 N UNK 0 3.383 -5.673 0.391 0.00 0.00 N+0 HETATM 58 C UNK 0 2.211 -6.553 0.193 0.00 0.00 C+0 HETATM 59 C UNK 0 1.183 -6.187 1.165 0.00 0.00 C+0 HETATM 60 O UNK 0 1.480 -5.210 1.940 0.00 0.00 O+0 HETATM 61 N UNK 0 -0.102 -6.773 1.363 0.00 0.00 N+0 HETATM 62 C UNK 0 -0.967 -6.216 2.342 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.827 -6.692 3.745 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.035 -8.153 3.996 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.088 -9.062 3.256 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.868 -8.387 5.494 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.418 -6.238 1.979 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.821 -7.087 1.161 0.00 0.00 O+0 HETATM 69 N UNK 0 -3.271 -5.297 2.561 0.00 0.00 N+0 HETATM 70 C UNK 0 -4.668 -5.120 2.390 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.500 -6.252 2.927 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.937 -5.106 0.863 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.170 -3.835 2.881 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.185 -3.117 3.410 0.00 0.00 O+0 HETATM 75 N UNK 0 -6.391 -3.235 2.908 0.00 0.00 N+0 HETATM 76 C UNK 0 -7.749 -3.744 2.556 0.00 0.00 C+0 HETATM 77 C UNK 0 -8.591 -3.087 3.687 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.083 -1.660 3.555 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.649 -1.824 3.278 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.234 -0.900 2.135 0.00 0.00 C+0 HETATM 81 O UNK 0 -7.188 -0.214 1.699 0.00 0.00 O+0 HETATM 82 N UNK 0 -4.954 -0.899 1.724 0.00 0.00 N+0 HETATM 83 C UNK 0 -3.643 -0.894 1.299 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.615 -0.502 2.305 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.744 0.543 2.944 0.00 0.00 O+0 HETATM 86 N UNK 0 -1.506 -1.353 2.500 0.00 0.00 N+0 HETATM 87 C UNK 0 -0.390 -1.098 3.371 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.637 -0.430 4.650 0.00 0.00 C+0 HETATM 89 C UNK 0 0.008 -2.583 3.862 0.00 0.00 C+0 HETATM 90 C UNK 0 0.732 -0.662 2.578 0.00 0.00 C+0 HETATM 91 O UNK 0 0.791 -1.257 1.405 0.00 0.00 O+0 HETATM 92 N UNK 0 1.710 0.258 2.874 0.00 0.00 N+0 HETATM 93 C UNK 0 2.756 0.473 1.852 0.00 0.00 C+0 HETATM 94 C UNK 0 3.640 1.604 2.365 0.00 0.00 C+0 HETATM 95 C UNK 0 3.599 -0.788 1.746 0.00 0.00 C+0 HETATM 96 C UNK 0 2.109 0.783 0.595 0.00 0.00 C+0 HETATM 97 O UNK 0 0.873 1.086 0.593 0.00 0.00 O+0 HETATM 98 N UNK 0 2.763 0.765 -0.665 0.00 0.00 N+0 HETATM 99 C UNK 0 1.961 1.085 -1.880 0.00 0.00 C+0 HETATM 100 C UNK 0 2.442 2.377 -2.324 0.00 0.00 C+0 HETATM 101 C UNK 0 1.869 3.112 -3.463 0.00 0.00 C+0 HETATM 102 C UNK 0 0.443 3.460 -3.285 0.00 0.00 C+0 HETATM 103 N UNK 0 -0.144 4.561 -3.931 0.00 0.00 N+0 HETATM 104 O UNK 0 -0.281 2.763 -2.540 0.00 0.00 O+0 HETATM 105 C UNK 0 2.083 -0.098 -2.755 0.00 0.00 C+0 HETATM 106 O UNK 0 2.791 -1.102 -2.470 0.00 0.00 O+0 HETATM 107 N UNK 0 1.393 -0.118 -3.969 0.00 0.00 N+0 HETATM 108 C UNK 0 1.315 -1.127 -4.979 0.00 0.00 C+0 HETATM 109 C UNK 0 1.551 -2.539 -4.415 0.00 0.00 C+0 HETATM 110 C UNK 0 0.516 -2.883 -3.392 0.00 0.00 C+0 HETATM 111 C UNK 0 0.678 -4.234 -2.833 0.00 0.00 C+0 HETATM 112 N UNK 0 -0.186 -4.673 -1.800 0.00 0.00 N+0 HETATM 113 O UNK 0 1.565 -5.006 -3.256 0.00 0.00 O+0 HETATM 114 C UNK 0 2.194 -0.946 -6.145 0.00 0.00 C+0 HETATM 115 O UNK 0 3.384 -0.531 -5.864 0.00 0.00 O+0 HETATM 116 N UNK 0 1.875 -1.168 -7.474 0.00 0.00 N+0 HETATM 117 C UNK 0 2.757 -0.982 -8.592 0.00 0.00 C+0 HETATM 118 C UNK 0 2.744 0.524 -9.001 0.00 0.00 C+0 HETATM 119 O UNK 0 3.160 1.338 -7.984 0.00 0.00 O+0 HETATM 120 C UNK 0 2.476 -1.726 -9.824 0.00 0.00 C+0 HETATM 121 C UNK 0 2.489 -3.187 -9.797 0.00 0.00 C+0 HETATM 122 C UNK 0 1.336 -3.846 -9.479 0.00 0.00 C+0 HETATM 123 C UNK 0 1.287 -5.217 -9.477 0.00 0.00 C+0 HETATM 124 C UNK 0 2.382 -5.979 -9.789 0.00 0.00 C+0 HETATM 125 C UNK 0 3.546 -5.296 -10.113 0.00 0.00 C+0 HETATM 126 C UNK 0 3.612 -3.924 -10.121 0.00 0.00 C+0 HETATM 127 C UNK 0 -3.346 -0.046 0.024 0.00 0.00 C+0 HETATM 128 C UNK 0 -3.725 1.371 0.257 0.00 0.00 C+0 HETATM 129 C UNK 0 -4.079 -0.628 -1.152 0.00 0.00 C+0 HETATM 130 C UNK 0 7.555 -2.728 -3.875 0.00 0.00 C+0 HETATM 131 C UNK 0 7.551 -1.769 -5.075 0.00 0.00 C+0 HETATM 132 C UNK 0 6.808 -3.966 -4.222 0.00 0.00 C+0 HETATM 133 H UNK 0 -11.209 -0.891 -0.640 0.00 0.00 H+0 HETATM 134 H UNK 0 -12.611 -0.626 0.440 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.952 -0.967 1.103 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.846 0.942 1.950 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.469 3.762 2.729 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.191 4.804 1.291 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.183 3.308 1.153 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.096 3.199 -0.857 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.427 3.217 -0.123 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.584 4.625 0.045 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.924 4.644 1.201 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.291 4.399 4.078 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.236 3.417 2.167 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.332 3.333 3.988 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.437 2.321 3.043 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.266 4.895 3.337 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.497 8.420 3.890 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.158 7.748 3.955 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.640 8.834 2.570 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.883 8.028 0.909 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.952 6.283 0.684 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.402 7.070 0.352 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.549 7.365 0.934 0.00 0.00 H+0 HETATM 156 H UNK 0 0.054 6.267 3.172 0.00 0.00 H+0 HETATM 157 H UNK 0 0.464 4.861 0.654 0.00 0.00 H+0 HETATM 158 H UNK 0 0.566 4.315 2.349 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.063 4.448 1.560 0.00 0.00 H+0 HETATM 160 H UNK 0 2.334 5.486 1.855 0.00 0.00 H+0 HETATM 161 H UNK 0 2.022 7.244 -0.899 0.00 0.00 H+0 HETATM 162 H UNK 0 3.795 7.697 -1.251 0.00 0.00 H+0 HETATM 163 H UNK 0 3.235 6.011 -1.369 0.00 0.00 H+0 HETATM 164 H UNK 0 4.783 8.024 1.937 0.00 0.00 H+0 HETATM 165 H UNK 0 4.622 8.540 0.264 0.00 0.00 H+0 HETATM 166 H UNK 0 3.272 8.874 1.330 0.00 0.00 H+0 HETATM 167 H UNK 0 6.223 6.412 -0.219 0.00 0.00 H+0 HETATM 168 H UNK 0 5.736 3.647 0.830 0.00 0.00 H+0 HETATM 169 H UNK 0 8.072 3.699 1.831 0.00 0.00 H+0 HETATM 170 H UNK 0 8.093 5.445 1.426 0.00 0.00 H+0 HETATM 171 H UNK 0 6.139 5.897 2.727 0.00 0.00 H+0 HETATM 172 H UNK 0 5.979 4.095 3.166 0.00 0.00 H+0 HETATM 173 H UNK 0 7.023 6.466 5.736 0.00 0.00 H+0 HETATM 174 H UNK 0 6.427 4.791 5.854 0.00 0.00 H+0 HETATM 175 H UNK 0 6.516 1.885 -0.338 0.00 0.00 H+0 HETATM 176 H UNK 0 9.872 1.105 -2.463 0.00 0.00 H+0 HETATM 177 H UNK 0 9.717 2.717 -1.627 0.00 0.00 H+0 HETATM 178 H UNK 0 9.504 1.213 -0.688 0.00 0.00 H+0 HETATM 179 H UNK 0 7.029 3.473 -3.044 0.00 0.00 H+0 HETATM 180 H UNK 0 8.699 2.953 -3.579 0.00 0.00 H+0 HETATM 181 H UNK 0 7.227 2.016 -4.017 0.00 0.00 H+0 HETATM 182 H UNK 0 8.873 -0.961 -2.383 0.00 0.00 H+0 HETATM 183 H UNK 0 6.009 -1.610 -2.970 0.00 0.00 H+0 HETATM 184 H UNK 0 5.250 -4.037 -2.181 0.00 0.00 H+0 HETATM 185 H UNK 0 6.539 -6.320 0.862 0.00 0.00 H+0 HETATM 186 H UNK 0 7.533 -4.862 0.747 0.00 0.00 H+0 HETATM 187 H UNK 0 7.358 -5.920 -0.682 0.00 0.00 H+0 HETATM 188 H UNK 0 4.271 -3.351 0.849 0.00 0.00 H+0 HETATM 189 H UNK 0 5.189 -4.500 1.924 0.00 0.00 H+0 HETATM 190 H UNK 0 5.995 -3.032 1.222 0.00 0.00 H+0 HETATM 191 H UNK 0 3.366 -5.069 1.260 0.00 0.00 H+0 HETATM 192 H UNK 0 1.908 -6.439 -0.840 0.00 0.00 H+0 HETATM 193 H UNK 0 2.585 -7.567 0.362 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.386 -7.614 0.804 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.697 -5.114 2.389 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.634 -6.160 4.340 0.00 0.00 H+0 HETATM 197 H UNK 0 0.165 -6.365 4.135 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.096 -8.419 3.776 0.00 0.00 H+0 HETATM 199 H UNK 0 0.760 -8.462 2.860 0.00 0.00 H+0 HETATM 200 H UNK 0 0.331 -9.825 3.974 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.539 -9.579 2.404 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.787 -8.497 6.053 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.293 -7.527 5.934 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.256 -9.296 5.672 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.815 -4.598 3.244 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.228 -6.607 2.173 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.076 -5.936 3.839 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.817 -7.134 3.152 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.046 -4.678 0.398 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.118 -6.158 0.520 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.798 -4.456 0.662 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.113 -3.344 1.624 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.843 -4.809 2.719 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.314 -3.540 4.646 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.663 -3.119 3.492 0.00 0.00 H+0 HETATM 216 H UNK 0 -8.627 -1.115 2.760 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.173 -1.089 4.529 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.954 -1.648 4.136 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.226 0.088 0.801 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.409 -1.930 0.849 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.453 -2.264 1.956 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.307 -1.014 5.322 0.00 0.00 H+0 HETATM 223 H UNK 0 0.307 -0.304 5.263 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.053 0.620 4.556 0.00 0.00 H+0 HETATM 225 H UNK 0 0.351 -3.095 2.978 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.948 -2.967 4.220 0.00 0.00 H+0 HETATM 227 H UNK 0 0.694 -2.430 4.686 0.00 0.00 H+0 HETATM 228 H UNK 0 1.766 0.818 3.766 0.00 0.00 H+0 HETATM 229 H UNK 0 4.181 1.317 3.264 0.00 0.00 H+0 HETATM 230 H UNK 0 3.018 2.502 2.673 0.00 0.00 H+0 HETATM 231 H UNK 0 4.343 1.952 1.599 0.00 0.00 H+0 HETATM 232 H UNK 0 4.182 -0.764 0.816 0.00 0.00 H+0 HETATM 233 H UNK 0 4.307 -0.868 2.606 0.00 0.00 H+0 HETATM 234 H UNK 0 2.929 -1.649 1.786 0.00 0.00 H+0 HETATM 235 H UNK 0 3.761 0.519 -0.704 0.00 0.00 H+0 HETATM 236 H UNK 0 0.916 1.129 -1.506 0.00 0.00 H+0 HETATM 237 H UNK 0 2.366 3.092 -1.428 0.00 0.00 H+0 HETATM 238 H UNK 0 3.566 2.363 -2.479 0.00 0.00 H+0 HETATM 239 H UNK 0 2.070 2.684 -4.475 0.00 0.00 H+0 HETATM 240 H UNK 0 2.409 4.106 -3.507 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.081 5.542 -3.505 0.00 0.00 H+0 HETATM 242 H UNK 0 -0.639 4.497 -4.832 0.00 0.00 H+0 HETATM 243 H UNK 0 0.779 0.764 -4.240 0.00 0.00 H+0 HETATM 244 H UNK 0 0.224 -1.201 -5.259 0.00 0.00 H+0 HETATM 245 H UNK 0 2.554 -2.705 -4.049 0.00 0.00 H+0 HETATM 246 H UNK 0 1.412 -3.284 -5.256 0.00 0.00 H+0 HETATM 247 H UNK 0 0.420 -2.122 -2.571 0.00 0.00 H+0 HETATM 248 H UNK 0 -0.476 -2.896 -3.943 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.739 -5.568 -1.897 0.00 0.00 H+0 HETATM 250 H UNK 0 -0.338 -4.155 -0.890 0.00 0.00 H+0 HETATM 251 H UNK 0 0.877 -1.510 -7.694 0.00 0.00 H+0 HETATM 252 H UNK 0 3.827 -1.111 -8.278 0.00 0.00 H+0 HETATM 253 H UNK 0 3.464 0.582 -9.847 0.00 0.00 H+0 HETATM 254 H UNK 0 1.744 0.761 -9.394 0.00 0.00 H+0 HETATM 255 H UNK 0 4.139 1.548 -8.121 0.00 0.00 H+0 HETATM 256 H UNK 0 3.282 -1.418 -10.564 0.00 0.00 H+0 HETATM 257 H UNK 0 1.541 -1.345 -10.357 0.00 0.00 H+0 HETATM 258 H UNK 0 0.416 -3.274 -9.220 0.00 0.00 H+0 HETATM 259 H UNK 0 0.330 -5.674 -9.219 0.00 0.00 H+0 HETATM 260 H UNK 0 2.346 -7.067 -9.786 0.00 0.00 H+0 HETATM 261 H UNK 0 4.435 -5.903 -10.366 0.00 0.00 H+0 HETATM 262 H UNK 0 4.548 -3.382 -10.373 0.00 0.00 H+0 HETATM 263 H UNK 0 -2.263 -0.189 -0.173 0.00 0.00 H+0 HETATM 264 H UNK 0 -4.582 1.623 -0.392 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.986 1.601 1.315 0.00 0.00 H+0 HETATM 266 H UNK 0 -2.860 2.047 0.044 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.576 -0.328 -2.090 0.00 0.00 H+0 HETATM 268 H UNK 0 -5.157 -0.331 -1.175 0.00 0.00 H+0 HETATM 269 H UNK 0 -4.011 -1.755 -1.111 0.00 0.00 H+0 HETATM 270 H UNK 0 8.633 -3.027 -3.748 0.00 0.00 H+0 HETATM 271 H UNK 0 8.206 -2.215 -5.823 0.00 0.00 H+0 HETATM 272 H UNK 0 7.942 -0.815 -4.743 0.00 0.00 H+0 HETATM 273 H UNK 0 6.529 -1.738 -5.511 0.00 0.00 H+0 HETATM 274 H UNK 0 6.924 -4.804 -3.541 0.00 0.00 H+0 HETATM 275 H UNK 0 7.154 -4.354 -5.226 0.00 0.00 H+0 HETATM 276 H UNK 0 5.710 -3.785 -4.394 0.00 0.00 H+0 CONECT 1 2 133 134 135 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 136 CONECT 5 4 6 7 8 CONECT 6 5 137 138 139 CONECT 7 5 140 141 142 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 143 CONECT 11 10 12 13 144 CONECT 12 11 145 146 147 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 148 CONECT 16 15 17 18 19 CONECT 17 16 149 150 151 CONECT 18 16 152 153 154 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 155 CONECT 22 21 23 24 156 CONECT 23 22 157 158 159 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 160 CONECT 27 26 28 29 30 CONECT 28 27 161 162 163 CONECT 29 27 164 165 166 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 167 CONECT 33 32 34 39 168 CONECT 34 33 35 169 170 CONECT 35 34 36 171 172 CONECT 36 35 37 38 CONECT 37 36 173 174 CONECT 38 36 CONECT 39 33 40 41 CONECT 40 39 CONECT 41 39 42 175 CONECT 42 41 43 44 45 CONECT 43 42 176 177 178 CONECT 44 42 179 180 181 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 182 CONECT 48 47 49 130 183 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 184 CONECT 52 51 53 54 55 CONECT 53 52 185 186 187 CONECT 54 52 188 189 190 CONECT 55 52 56 57 CONECT 56 55 CONECT 57 55 58 191 CONECT 58 57 59 192 193 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 194 CONECT 62 61 63 67 195 CONECT 63 62 64 196 197 CONECT 64 63 65 66 198 CONECT 65 64 199 200 201 CONECT 66 64 202 203 204 CONECT 67 62 68 69 CONECT 68 67 CONECT 69 67 70 205 CONECT 70 69 71 72 73 CONECT 71 70 206 207 208 CONECT 72 70 209 210 211 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 76 79 CONECT 76 75 77 212 213 CONECT 77 76 78 214 215 CONECT 78 77 79 216 217 CONECT 79 78 80 75 218 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 219 CONECT 83 82 84 127 220 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 221 CONECT 87 86 88 89 90 CONECT 88 87 222 223 224 CONECT 89 87 225 226 227 CONECT 90 87 91 92 CONECT 91 90 CONECT 92 90 93 228 CONECT 93 92 94 95 96 CONECT 94 93 229 230 231 CONECT 95 93 232 233 234 CONECT 96 93 97 98 CONECT 97 96 CONECT 98 96 99 235 CONECT 99 98 100 105 236 CONECT 100 99 101 237 238 CONECT 101 100 102 239 240 CONECT 102 101 103 104 CONECT 103 102 241 242 CONECT 104 102 CONECT 105 99 106 107 CONECT 106 105 CONECT 107 105 108 243 CONECT 108 107 109 114 244 CONECT 109 108 110 245 246 CONECT 110 109 111 247 248 CONECT 111 110 112 113 CONECT 112 111 249 250 CONECT 113 111 CONECT 114 108 115 116 CONECT 115 114 CONECT 116 114 117 251 CONECT 117 116 118 120 252 CONECT 118 117 119 253 254 CONECT 119 118 255 CONECT 120 117 121 256 257 CONECT 121 120 122 126 CONECT 122 121 123 258 CONECT 123 122 124 259 CONECT 124 123 125 260 CONECT 125 124 126 261 CONECT 126 125 121 262 CONECT 127 83 128 129 263 CONECT 128 127 264 265 266 CONECT 129 127 267 268 269 CONECT 130 48 131 132 270 CONECT 131 130 271 272 273 CONECT 132 130 274 275 276 CONECT 133 1 CONECT 134 1 CONECT 135 1 CONECT 136 4 CONECT 137 6 CONECT 138 6 CONECT 139 6 CONECT 140 7 CONECT 141 7 CONECT 142 7 CONECT 143 10 CONECT 144 11 CONECT 145 12 CONECT 146 12 CONECT 147 12 CONECT 148 15 CONECT 149 17 CONECT 150 17 CONECT 151 17 CONECT 152 18 CONECT 153 18 CONECT 154 18 CONECT 155 21 CONECT 156 22 CONECT 157 23 CONECT 158 23 CONECT 159 23 CONECT 160 26 CONECT 161 28 CONECT 162 28 CONECT 163 28 CONECT 164 29 CONECT 165 29 CONECT 166 29 CONECT 167 32 CONECT 168 33 CONECT 169 34 CONECT 170 34 CONECT 171 35 CONECT 172 35 CONECT 173 37 CONECT 174 37 CONECT 175 41 CONECT 176 43 CONECT 177 43 CONECT 178 43 CONECT 179 44 CONECT 180 44 CONECT 181 44 CONECT 182 47 CONECT 183 48 CONECT 184 51 CONECT 185 53 CONECT 186 53 CONECT 187 53 CONECT 188 54 CONECT 189 54 CONECT 190 54 CONECT 191 57 CONECT 192 58 CONECT 193 58 CONECT 194 61 CONECT 195 62 CONECT 196 63 CONECT 197 63 CONECT 198 64 CONECT 199 65 CONECT 200 65 CONECT 201 65 CONECT 202 66 CONECT 203 66 CONECT 204 66 CONECT 205 69 CONECT 206 71 CONECT 207 71 CONECT 208 71 CONECT 209 72 CONECT 210 72 CONECT 211 72 CONECT 212 76 CONECT 213 76 CONECT 214 77 CONECT 215 77 CONECT 216 78 CONECT 217 78 CONECT 218 79 CONECT 219 82 CONECT 220 83 CONECT 221 86 CONECT 222 88 CONECT 223 88 CONECT 224 88 CONECT 225 89 CONECT 226 89 CONECT 227 89 CONECT 228 92 CONECT 229 94 CONECT 230 94 CONECT 231 94 CONECT 232 95 CONECT 233 95 CONECT 234 95 CONECT 235 98 CONECT 236 99 CONECT 237 100 CONECT 238 100 CONECT 239 101 CONECT 240 101 CONECT 241 103 CONECT 242 103 CONECT 243 107 CONECT 244 108 CONECT 245 109 CONECT 246 109 CONECT 247 110 CONECT 248 110 CONECT 249 112 CONECT 250 112 CONECT 251 116 CONECT 252 117 CONECT 253 118 CONECT 254 118 CONECT 255 119 CONECT 256 120 CONECT 257 120 CONECT 258 122 CONECT 259 123 CONECT 260 124 CONECT 261 125 CONECT 262 126 CONECT 263 127 CONECT 264 128 CONECT 265 128 CONECT 266 128 CONECT 267 129 CONECT 268 129 CONECT 269 129 CONECT 270 130 CONECT 271 131 CONECT 272 131 CONECT 273 131 CONECT 274 132 CONECT 275 132 CONECT 276 132 MASTER 0 0 0 0 0 0 0 0 276 0 554 0 END SMILES for NP0022428 (Trichokonin V)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0022428 (Trichokonin V)InChI=1S/C87H144N22O23/c1-44(2)40-55(95-60(115)42-91-72(125)80(10,11)106-71(124)62(46(5)6)100-77(130)84(18,19)104-67(120)54(35-38-59(90)114)98-75(128)83(16,17)103-64(117)48(8)93-74(127)82(14,15)102-63(116)47(7)92-73(126)81(12,13)101-49(9)111)68(121)105-87(24,25)79(132)109-39-29-32-56(109)69(122)99-61(45(3)4)70(123)107-86(22,23)78(131)108-85(20,21)76(129)97-53(34-37-58(89)113)66(119)96-52(33-36-57(88)112)65(118)94-51(43-110)41-50-30-27-26-28-31-50/h26-28,30-31,44-48,51-56,61-62,110H,29,32-43H2,1-25H3,(H2,88,112)(H2,89,113)(H2,90,114)(H,91,125)(H,92,126)(H,93,127)(H,94,118)(H,95,115)(H,96,119)(H,97,129)(H,98,128)(H,99,122)(H,100,130)(H,101,111)(H,102,116)(H,103,117)(H,104,120)(H,105,121)(H,106,124)(H,107,123)(H,108,131)/t47-,48-,51-,52+,53-,54+,55+,56+,61-,62-/m0/s1 3D Structure for NP0022428 (Trichokonin V) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C87H144N22O23 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1866.2400 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1865.07747 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]-2-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]-2-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C87H144N22O23/c1-44(2)40-55(95-60(115)42-91-72(125)80(10,11)106-71(124)62(46(5)6)100-77(130)84(18,19)104-67(120)54(35-38-59(90)114)98-75(128)83(16,17)103-64(117)48(8)93-74(127)82(14,15)102-63(116)47(7)92-73(126)81(12,13)101-49(9)111)68(121)105-87(24,25)79(132)109-39-29-32-56(109)69(122)99-61(45(3)4)70(123)107-86(22,23)78(131)108-85(20,21)76(129)97-53(34-37-58(89)113)66(119)96-52(33-36-57(88)112)65(118)94-51(43-110)41-50-30-27-26-28-31-50/h26-28,30-31,44-48,51-56,61-62,110H,29,32-43H2,1-25H3,(H2,88,112)(H2,89,113)(H2,90,114)(H,91,125)(H,92,126)(H,93,127)(H,94,118)(H,95,115)(H,96,119)(H,97,129)(H,98,128)(H,99,122)(H,100,130)(H,101,111)(H,102,116)(H,103,117)(H,104,120)(H,105,121)(H,106,124)(H,107,123)(H,108,131) | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MJBZRGWWWCKDOB-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
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 | NPA016992 | ||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444353 | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587824 | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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