Showing NP-Card for Koranimine (NP0009971)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:38:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:04:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009971 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Koranimine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Koranimine is found in Bacillus. It was first documented in 2011 (PMID: 21520944). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009971 (Koranimine)Mrv1652307012120353D 123125 0 0 0 0 999 V2000 -1.9756 -6.2136 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -5.1736 0.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1969 -5.8735 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -3.9642 0.9242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5922 -3.0649 0.3917 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3103 -3.6117 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -4.0376 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -5.2891 -0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -3.4960 -1.7788 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9095 -4.5244 -2.9122 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5866 -5.8369 -2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -4.5279 -2.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -3.6604 -1.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -3.2431 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.3399 -0.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0543 -2.9226 1.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9857 -1.9761 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -4.2479 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.2377 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 0.0531 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 0.3579 1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 1.1046 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3180 0.7066 -0.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2123 1.8729 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 2.3668 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7548 3.4553 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 4.0555 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2756 3.5508 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 2.4728 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 2.0542 -0.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 3.2748 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 4.2980 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 3.5738 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8537 3.8425 1.2935 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8073 5.0611 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 4.2711 2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 2.6168 -0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 2.2402 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.9928 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 2.9933 0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0073 4.2076 -0.6025 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2562 4.9449 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 4.7580 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 5.4780 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 6.4277 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 6.6461 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 5.9227 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 2.2723 0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 0.9954 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 0.8551 -1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -0.2989 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7885 -0.5502 1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0757 -0.6056 0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4984 0.6462 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1419 -0.8315 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -1.3419 -0.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -2.1556 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -2.0628 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -7.2527 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -6.1300 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -4.7415 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -4.1783 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -4.9520 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -1.3652 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.6378 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.1024 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 0.2304 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 1.9284 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2713 3.8341 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 4.8959 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 3.9947 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 2.0752 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 1.6998 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 4.5578 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 2.9897 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 4.6588 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 5.8610 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 5.4407 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 3.4000 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 4.8867 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 4.9156 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 2.0361 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 3.3386 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 4.9154 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 3.7936 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 4.0295 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 5.3076 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4620 6.9984 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 7.4036 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 6.1126 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 2.9131 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -0.3528 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -1.3962 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 0.3395 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 -1.4994 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5577 0.8951 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 0.4538 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9122 1.5342 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0195 -0.0382 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -1.8570 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1461 -0.7130 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 2 62 1 6 0 0 0 3 63 1 0 0 0 0 3 64 1 0 0 0 0 3 65 1 0 0 0 0 4 66 1 0 0 0 0 4 67 1 0 0 0 0 5 68 1 1 0 0 0 6 69 1 0 0 0 0 9 70 1 6 0 0 0 10 71 1 6 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 11 74 1 0 0 0 0 12 75 1 0 0 0 0 14 76 1 0 0 0 0 15 77 1 6 0 0 0 16 78 1 6 0 0 0 17 79 1 0 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 18 84 1 0 0 0 0 19 85 1 0 0 0 0 22 86 1 1 0 0 0 23 87 1 0 0 0 0 23 88 1 0 0 0 0 25 89 1 0 0 0 0 26 90 1 0 0 0 0 27 91 1 0 0 0 0 28 92 1 0 0 0 0 29 93 1 0 0 0 0 30 94 1 0 0 0 0 33 95 1 6 0 0 0 34 96 1 1 0 0 0 35 97 1 0 0 0 0 35 98 1 0 0 0 0 35 99 1 0 0 0 0 36100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 37103 1 0 0 0 0 40104 1 1 0 0 0 41105 1 0 0 0 0 41106 1 0 0 0 0 43107 1 0 0 0 0 44108 1 0 0 0 0 45109 1 0 0 0 0 46110 1 0 0 0 0 47111 1 0 0 0 0 48112 1 0 0 0 0 51113 1 1 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 53116 1 6 0 0 0 54117 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 55122 1 0 0 0 0 56123 1 0 0 0 0 M END 3D MOL for NP0009971 (Koranimine)RDKit 3D 123125 0 0 0 0 0 0 0 0999 V2000 -1.9756 -6.2136 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -5.1736 0.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1969 -5.8735 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -3.9642 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -3.0649 0.3917 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3103 -3.6117 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -4.0376 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -5.2891 -0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -3.4960 -1.7788 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9095 -4.5244 -2.9122 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5866 -5.8369 -2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -4.5279 -2.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -3.6604 -1.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -3.2431 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.3399 -0.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0543 -2.9226 1.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9857 -1.9761 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -4.2479 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.2377 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 0.0531 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 0.3579 1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 1.1046 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3180 0.7066 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 1.8729 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 2.3668 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7548 3.4553 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 4.0555 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2756 3.5508 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 2.4728 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 2.0542 -0.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 3.2748 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 4.2980 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 3.5738 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8537 3.8425 1.2935 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8073 5.0611 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 4.2711 2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 2.6168 -0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 2.2402 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.9928 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 2.9933 0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0073 4.2076 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 4.9449 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 4.7580 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 5.4780 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 6.4277 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 6.6461 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 5.9227 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 2.2723 0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 0.9954 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 0.8551 -1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -0.2989 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7885 -0.5502 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -0.6056 0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4984 0.6462 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1419 -0.8315 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -1.3419 -0.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -2.1556 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -2.0628 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -7.2527 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -6.1300 0.8133 H 0 0 0 0 0 0 0 0 0 0 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2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -4.7415 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -4.1783 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -4.9520 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -1.3652 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.6378 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.1024 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 0.2304 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 1.9284 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2713 3.8341 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 4.8959 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 3.9947 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 2.0752 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 1.6998 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 4.5578 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 2.9897 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 4.6588 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 5.8610 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 5.4407 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 3.4000 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 4.8867 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 4.9156 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 2.0361 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 3.3386 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 4.9154 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 3.7936 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 4.0295 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 5.3076 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4620 6.9984 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 7.4036 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 6.1126 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 2.9131 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -0.3528 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -1.3962 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 0.3395 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 -1.4994 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5577 0.8951 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 0.4538 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9122 1.5342 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0195 -0.0382 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -1.8570 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1461 -0.7130 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -1.4329 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 15 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 22 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 33 37 1 0 37 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 2 0 45 46 1 0 46 47 2 0 40 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 51 56 1 0 56 57 1 0 57 58 2 0 57 5 1 0 29 24 1 0 47 42 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 6 3 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 1 6 69 1 0 9 70 1 6 10 71 1 6 11 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 14 76 1 0 15 77 1 6 16 78 1 6 17 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 22 86 1 1 23 87 1 0 23 88 1 0 25 89 1 0 26 90 1 0 27 91 1 0 28 92 1 0 29 93 1 0 30 94 1 0 33 95 1 6 34 96 1 1 35 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 36102 1 0 37103 1 0 40104 1 1 41105 1 0 41106 1 0 43107 1 0 44108 1 0 45109 1 0 46110 1 0 47111 1 0 48112 1 0 51113 1 1 52114 1 0 52115 1 0 53116 1 6 54117 1 0 54118 1 0 54119 1 0 55120 1 0 55121 1 0 55122 1 0 56123 1 0 M END 3D SDF for NP0009971 (Koranimine)Mrv1652307012120353D 123125 0 0 0 0 999 V2000 -1.9756 -6.2136 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -5.1736 0.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1969 -5.8735 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -3.9642 0.9242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5922 -3.0649 0.3917 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3103 -3.6117 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -4.0376 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -5.2891 -0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -3.4960 -1.7788 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9095 -4.5244 -2.9122 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5866 -5.8369 -2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -4.5279 -2.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -3.6604 -1.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -3.2431 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.3399 -0.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0543 -2.9226 1.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9857 -1.9761 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -4.2479 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.2377 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 0.0531 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 0.3579 1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 1.1046 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3180 0.7066 -0.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2123 1.8729 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 2.3668 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7548 3.4553 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 4.0555 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2756 3.5508 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 2.4728 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 2.0542 -0.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 3.2748 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 4.2980 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 3.5738 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8537 3.8425 1.2935 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8073 5.0611 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 4.2711 2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 2.6168 -0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 2.2402 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.9928 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 2.9933 0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0073 4.2076 -0.6025 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2562 4.9449 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 4.7580 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 5.4780 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 6.4277 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 6.6461 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 5.9227 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 2.2723 0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 0.9954 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 0.8551 -1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -0.2989 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7885 -0.5502 1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0757 -0.6056 0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4984 0.6462 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1419 -0.8315 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -1.3419 -0.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -2.1556 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -2.0628 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -7.2527 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -6.1300 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -6.1627 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -5.0019 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -5.3044 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -6.1280 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -6.8471 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 -3.2955 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -4.2701 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -2.3109 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -3.7840 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -2.5970 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 -4.0961 -3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -6.6462 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -5.8208 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -6.2757 -3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -4.3064 -3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -3.6180 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 -1.7002 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -3.2034 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -2.3813 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -1.8334 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -0.9690 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -4.7415 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -4.1783 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -4.9520 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -1.3652 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.6378 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.1024 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 0.2304 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 1.9284 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2713 3.8341 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 4.8959 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 3.9947 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 2.0752 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 1.6998 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 4.5578 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 2.9897 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 4.6588 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 5.8610 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 5.4407 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 3.4000 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 4.8867 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 4.9156 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 2.0361 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 3.3386 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 4.9154 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 3.7936 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 4.0295 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 5.3076 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4620 6.9984 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 7.4036 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 6.1126 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 2.9131 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -0.3528 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -1.3962 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 0.3395 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 -1.4994 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5577 0.8951 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 0.4538 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9122 1.5342 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0195 -0.0382 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -1.8570 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1461 -0.7130 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -1.4329 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 37 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 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 40 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 5 1 0 0 0 0 29 24 1 0 0 0 0 47 42 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 2 62 1 6 0 0 0 3 63 1 0 0 0 0 3 64 1 0 0 0 0 3 65 1 0 0 0 0 4 66 1 0 0 0 0 4 67 1 0 0 0 0 5 68 1 1 0 0 0 6 69 1 0 0 0 0 9 70 1 6 0 0 0 10 71 1 6 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 11 74 1 0 0 0 0 12 75 1 0 0 0 0 14 76 1 0 0 0 0 15 77 1 6 0 0 0 16 78 1 6 0 0 0 17 79 1 0 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 18 84 1 0 0 0 0 19 85 1 0 0 0 0 22 86 1 1 0 0 0 23 87 1 0 0 0 0 23 88 1 0 0 0 0 25 89 1 0 0 0 0 26 90 1 0 0 0 0 27 91 1 0 0 0 0 28 92 1 0 0 0 0 29 93 1 0 0 0 0 30 94 1 0 0 0 0 33 95 1 6 0 0 0 34 96 1 1 0 0 0 35 97 1 0 0 0 0 35 98 1 0 0 0 0 35 99 1 0 0 0 0 36100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 37103 1 0 0 0 0 40104 1 1 0 0 0 41105 1 0 0 0 0 41106 1 0 0 0 0 43107 1 0 0 0 0 44108 1 0 0 0 0 45109 1 0 0 0 0 46110 1 0 0 0 0 47111 1 0 0 0 0 48112 1 0 0 0 0 51113 1 1 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 53116 1 6 0 0 0 54117 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 55122 1 0 0 0 0 56123 1 0 0 0 0 M END > <DATABASE_ID> NP0009971 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])[H])[C@]1([H])\N=C([H])/[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C44H65N7O7/c1-25(2)20-32-39(53)47-35(23-31-18-14-11-15-19-31)42(56)51-37(28(7)8)43(57)49-34(22-30-16-12-10-13-17-30)41(55)50-36(27(5)6)24-45-38(29(9)52)44(58)48-33(21-26(3)4)40(54)46-32/h10-19,24-29,32-38,52H,20-23H2,1-9H3,(H,46,54)(H,47,53)(H,48,58)(H,49,57)(H,50,55)(H,51,56)/b45-24-/t29-,32-,33-,34-,35-,36-,37+,38+/m1/s1 > <INCHI_KEY> HLSBKABOQXRVQW-FKQLNZNTSA-N > <FORMULA> C44H65N7O7 > <MOLECULAR_WEIGHT> 804.046 > <EXACT_MASS> 803.494547461 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 123 > <JCHEM_AVERAGE_POLARIZABILITY> 89.68630794682869 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,6S,9R,12R,18S,19Z)-3,9-dibenzyl-18-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-6,21-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicos-19-ene-2,5,8,11,14,17-hexone > <ALOGPS_LOGP> 3.03 > <JCHEM_LOGP> 3.870883442 > <ALOGPS_LOGS> -4.95 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.139462638668423 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.719455332486417 > <JCHEM_PKA_STRONGEST_BASIC> 3.01957364108999 > <JCHEM_POLAR_SURFACE_AREA> 207.18999999999997 > <JCHEM_REFRACTIVITY> 220.9302000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.12e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,6S,9R,12R,18S,19Z)-3,9-dibenzyl-18-[(1R)-1-hydroxyethyl]-6,21-diisopropyl-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicos-19-ene-2,5,8,11,14,17-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009971 (Koranimine)RDKit 3D 123125 0 0 0 0 0 0 0 0999 V2000 -1.9756 -6.2136 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -5.1736 0.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1969 -5.8735 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -3.9642 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -3.0649 0.3917 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3103 -3.6117 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -4.0376 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -5.2891 -0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -3.4960 -1.7788 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9095 -4.5244 -2.9122 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5866 -5.8369 -2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -4.5279 -2.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -3.6604 -1.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -3.2431 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.3399 -0.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0543 -2.9226 1.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9857 -1.9761 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -4.2479 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.2377 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 0.0531 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 0.3579 1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 1.1046 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3180 0.7066 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 1.8729 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 2.3668 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7548 3.4553 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 4.0555 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2756 3.5508 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 2.4728 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 2.0542 -0.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 3.2748 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 4.2980 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 3.5738 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8537 3.8425 1.2935 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8073 5.0611 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 4.2711 2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 2.6168 -0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 2.2402 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.9928 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 2.9933 0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0073 4.2076 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 4.9449 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 4.7580 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 5.4780 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 6.4277 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 6.6461 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 5.9227 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 2.2723 0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 0.9954 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 0.8551 -1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -0.2989 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7885 -0.5502 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -0.6056 0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4984 0.6462 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1419 -0.8315 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -1.3419 -0.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -2.1556 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -2.0628 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -7.2527 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -6.1300 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -6.1627 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -5.0019 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -5.3044 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -6.1280 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -6.8471 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 -3.2955 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -4.2701 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -2.3109 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -3.7840 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -2.5970 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 -4.0961 -3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -6.6462 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -5.8208 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -6.2757 -3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -4.3064 -3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -3.6180 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 -1.7002 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -3.2034 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -2.3813 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -1.8334 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -0.9690 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -4.7415 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -4.1783 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -4.9520 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -1.3652 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.6378 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.1024 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 0.2304 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 1.9284 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2713 3.8341 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 4.8959 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 3.9947 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 2.0752 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 1.6998 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 4.5578 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 2.9897 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 4.6588 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 5.8610 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 5.4407 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 3.4000 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 4.8867 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 4.9156 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 2.0361 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 3.3386 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 4.9154 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 3.7936 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 4.0295 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 5.3076 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4620 6.9984 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 7.4036 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 6.1126 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 2.9131 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -0.3528 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -1.3962 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 0.3395 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 -1.4994 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5577 0.8951 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 0.4538 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9122 1.5342 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0195 -0.0382 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -1.8570 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1461 -0.7130 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -1.4329 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 15 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 22 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 33 37 1 0 37 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 2 0 45 46 1 0 46 47 2 0 40 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 51 56 1 0 56 57 1 0 57 58 2 0 57 5 1 0 29 24 1 0 47 42 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 6 3 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 1 6 69 1 0 9 70 1 6 10 71 1 6 11 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 14 76 1 0 15 77 1 6 16 78 1 6 17 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 22 86 1 1 23 87 1 0 23 88 1 0 25 89 1 0 26 90 1 0 27 91 1 0 28 92 1 0 29 93 1 0 30 94 1 0 33 95 1 6 34 96 1 1 35 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 36102 1 0 37103 1 0 40104 1 1 41105 1 0 41106 1 0 43107 1 0 44108 1 0 45109 1 0 46110 1 0 47111 1 0 48112 1 0 51113 1 1 52114 1 0 52115 1 0 53116 1 6 54117 1 0 54118 1 0 54119 1 0 55120 1 0 55121 1 0 55122 1 0 56123 1 0 M END PDB for NP0009971 (Koranimine)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 -1.976 -6.214 0.029 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.045 -5.174 0.196 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.197 -5.874 0.936 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.691 -3.964 0.924 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.592 -3.065 0.392 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.310 -3.612 0.275 0.00 0.00 N+0 HETATM 7 C UNK 0 0.630 -4.038 -0.632 0.00 0.00 C+0 HETATM 8 O UNK 0 1.025 -5.289 -0.451 0.00 0.00 O+0 HETATM 9 C UNK 0 1.352 -3.496 -1.779 0.00 0.00 C+0 HETATM 10 C UNK 0 0.910 -4.524 -2.912 0.00 0.00 C+0 HETATM 11 C UNK 0 1.587 -5.837 -2.719 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.438 -4.528 -2.900 0.00 0.00 O+0 HETATM 13 N UNK 0 2.698 -3.660 -1.906 0.00 0.00 N+0 HETATM 14 C UNK 0 3.665 -3.243 -1.349 0.00 0.00 C+0 HETATM 15 C UNK 0 3.612 -2.340 -0.260 0.00 0.00 C+0 HETATM 16 C UNK 0 4.054 -2.923 1.084 0.00 0.00 C+0 HETATM 17 C UNK 0 3.986 -1.976 2.226 0.00 0.00 C+0 HETATM 18 C UNK 0 3.417 -4.248 1.405 0.00 0.00 C+0 HETATM 19 N UNK 0 2.722 -1.238 -0.176 0.00 0.00 N+0 HETATM 20 C UNK 0 2.964 0.053 0.327 0.00 0.00 C+0 HETATM 21 O UNK 0 2.099 0.358 1.276 0.00 0.00 O+0 HETATM 22 C UNK 0 3.926 1.105 0.046 0.00 0.00 C+0 HETATM 23 C UNK 0 5.318 0.707 -0.358 0.00 0.00 C+0 HETATM 24 C UNK 0 6.212 1.873 -0.585 0.00 0.00 C+0 HETATM 25 C UNK 0 6.885 2.367 0.515 0.00 0.00 C+0 HETATM 26 C UNK 0 7.755 3.455 0.408 0.00 0.00 C+0 HETATM 27 C UNK 0 7.950 4.056 -0.828 0.00 0.00 C+0 HETATM 28 C UNK 0 7.276 3.551 -1.901 0.00 0.00 C+0 HETATM 29 C UNK 0 6.415 2.473 -1.789 0.00 0.00 C+0 HETATM 30 N UNK 0 3.453 2.054 -0.968 0.00 0.00 N+0 HETATM 31 C UNK 0 2.833 3.275 -0.835 0.00 0.00 C+0 HETATM 32 O UNK 0 3.404 4.298 -1.368 0.00 0.00 O+0 HETATM 33 C UNK 0 1.531 3.574 -0.124 0.00 0.00 C+0 HETATM 34 C UNK 0 1.854 3.842 1.294 0.00 0.00 C+0 HETATM 35 C UNK 0 2.807 5.061 1.331 0.00 0.00 C+0 HETATM 36 C UNK 0 0.705 4.271 2.166 0.00 0.00 C+0 HETATM 37 N UNK 0 0.543 2.617 -0.454 0.00 0.00 N+0 HETATM 38 C UNK 0 -0.681 2.240 0.080 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.738 0.993 0.411 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.906 2.993 0.332 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.007 4.208 -0.603 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.256 4.945 -0.313 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.457 4.758 -0.960 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.593 5.478 -0.647 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.564 6.428 0.344 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.389 6.646 1.015 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.266 5.923 0.693 0.00 0.00 C+0 HETATM 48 N UNK 0 -3.147 2.272 0.178 0.00 0.00 N+0 HETATM 49 C UNK 0 -3.483 0.995 -0.234 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.836 0.855 -1.478 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.521 -0.299 0.498 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.789 -0.550 1.262 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.076 -0.606 0.569 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.498 0.646 -0.148 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.142 -0.832 1.664 0.00 0.00 C+0 HETATM 56 N UNK 0 -3.281 -1.342 -0.492 0.00 0.00 N+0 HETATM 57 C UNK 0 -2.134 -2.156 -0.634 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.568 -2.063 -1.736 0.00 0.00 O+0 HETATM 59 H UNK 0 -2.403 -7.253 0.067 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.198 -6.130 0.813 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.474 -6.163 -0.955 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.461 -5.002 -0.830 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.122 -5.304 0.871 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.869 -6.128 1.956 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.375 -6.847 0.398 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.562 -3.296 1.085 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.356 -4.270 1.965 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.535 -2.311 1.302 0.00 0.00 H+0 HETATM 69 H UNK 0 0.126 -3.784 1.313 0.00 0.00 H+0 HETATM 70 H UNK 0 0.911 -2.597 -2.265 0.00 0.00 H+0 HETATM 71 H UNK 0 1.311 -4.096 -3.866 0.00 0.00 H+0 HETATM 72 H UNK 0 0.913 -6.646 -2.310 0.00 0.00 H+0 HETATM 73 H UNK 0 2.513 -5.821 -2.128 0.00 0.00 H+0 HETATM 74 H UNK 0 1.918 -6.276 -3.716 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.817 -4.306 -3.790 0.00 0.00 H+0 HETATM 76 H UNK 0 4.659 -3.618 -1.741 0.00 0.00 H+0 HETATM 77 H UNK 0 4.579 -1.700 -0.481 0.00 0.00 H+0 HETATM 78 H UNK 0 5.162 -3.203 1.020 0.00 0.00 H+0 HETATM 79 H UNK 0 4.669 -2.381 3.033 0.00 0.00 H+0 HETATM 80 H UNK 0 2.979 -1.833 2.652 0.00 0.00 H+0 HETATM 81 H UNK 0 4.395 -0.969 2.020 0.00 0.00 H+0 HETATM 82 H UNK 0 4.013 -4.742 2.234 0.00 0.00 H+0 HETATM 83 H UNK 0 2.406 -4.178 1.821 0.00 0.00 H+0 HETATM 84 H UNK 0 3.536 -4.952 0.557 0.00 0.00 H+0 HETATM 85 H UNK 0 1.710 -1.365 -0.524 0.00 0.00 H+0 HETATM 86 H UNK 0 4.133 1.638 1.031 0.00 0.00 H+0 HETATM 87 H UNK 0 5.803 0.102 0.409 0.00 0.00 H+0 HETATM 88 H UNK 0 5.280 0.230 -1.386 0.00 0.00 H+0 HETATM 89 H UNK 0 6.763 1.928 1.506 0.00 0.00 H+0 HETATM 90 H UNK 0 8.271 3.834 1.256 0.00 0.00 H+0 HETATM 91 H UNK 0 8.622 4.896 -0.917 0.00 0.00 H+0 HETATM 92 H UNK 0 7.403 3.995 -2.886 0.00 0.00 H+0 HETATM 93 H UNK 0 5.893 2.075 -2.626 0.00 0.00 H+0 HETATM 94 H UNK 0 3.650 1.700 -1.962 0.00 0.00 H+0 HETATM 95 H UNK 0 1.129 4.558 -0.527 0.00 0.00 H+0 HETATM 96 H UNK 0 2.342 2.990 1.815 0.00 0.00 H+0 HETATM 97 H UNK 0 3.791 4.659 1.012 0.00 0.00 H+0 HETATM 98 H UNK 0 2.437 5.861 0.692 0.00 0.00 H+0 HETATM 99 H UNK 0 2.919 5.441 2.355 0.00 0.00 H+0 HETATM 100 H UNK 0 0.153 3.400 2.591 0.00 0.00 H+0 HETATM 101 H UNK 0 0.009 4.887 1.570 0.00 0.00 H+0 HETATM 102 H UNK 0 1.022 4.916 3.011 0.00 0.00 H+0 HETATM 103 H UNK 0 0.820 2.036 -1.342 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.906 3.339 1.393 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.188 4.915 -0.479 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.055 3.794 -1.634 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.515 4.029 -1.733 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.537 5.308 -1.180 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.462 6.998 0.593 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.393 7.404 1.795 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.361 6.113 1.232 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.977 2.913 0.441 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.750 -0.353 1.315 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.602 -1.396 1.963 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.856 0.340 1.986 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.215 -1.499 -0.089 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.558 0.895 0.134 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.469 0.454 -1.246 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.912 1.534 0.073 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.019 -0.038 2.429 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.045 -1.857 2.060 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.146 -0.713 1.209 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.110 -1.433 -1.167 0.00 0.00 H+0 CONECT 1 2 59 60 61 CONECT 2 1 3 4 62 CONECT 3 2 63 64 65 CONECT 4 2 5 66 67 CONECT 5 4 6 57 68 CONECT 6 5 7 69 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 70 CONECT 10 9 11 12 71 CONECT 11 10 72 73 74 CONECT 12 10 75 CONECT 13 9 14 CONECT 14 13 15 76 CONECT 15 14 16 19 77 CONECT 16 15 17 18 78 CONECT 17 16 79 80 81 CONECT 18 16 82 83 84 CONECT 19 15 20 85 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 86 CONECT 23 22 24 87 88 CONECT 24 23 25 29 CONECT 25 24 26 89 CONECT 26 25 27 90 CONECT 27 26 28 91 CONECT 28 27 29 92 CONECT 29 28 24 93 CONECT 30 22 31 94 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 37 95 CONECT 34 33 35 36 96 CONECT 35 34 97 98 99 CONECT 36 34 100 101 102 CONECT 37 33 38 103 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 48 104 CONECT 41 40 42 105 106 CONECT 42 41 43 47 CONECT 43 42 44 107 CONECT 44 43 45 108 CONECT 45 44 46 109 CONECT 46 45 47 110 CONECT 47 46 42 111 CONECT 48 40 49 112 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 56 113 CONECT 52 51 53 114 115 CONECT 53 52 54 55 116 CONECT 54 53 117 118 119 CONECT 55 53 120 121 122 CONECT 56 51 57 123 CONECT 57 56 58 5 CONECT 58 57 CONECT 59 1 CONECT 60 1 CONECT 61 1 CONECT 62 2 CONECT 63 3 CONECT 64 3 CONECT 65 3 CONECT 66 4 CONECT 67 4 CONECT 68 5 CONECT 69 6 CONECT 70 9 CONECT 71 10 CONECT 72 11 CONECT 73 11 CONECT 74 11 CONECT 75 12 CONECT 76 14 CONECT 77 15 CONECT 78 16 CONECT 79 17 CONECT 80 17 CONECT 81 17 CONECT 82 18 CONECT 83 18 CONECT 84 18 CONECT 85 19 CONECT 86 22 CONECT 87 23 CONECT 88 23 CONECT 89 25 CONECT 90 26 CONECT 91 27 CONECT 92 28 CONECT 93 29 CONECT 94 30 CONECT 95 33 CONECT 96 34 CONECT 97 35 CONECT 98 35 CONECT 99 35 CONECT 100 36 CONECT 101 36 CONECT 102 36 CONECT 103 37 CONECT 104 40 CONECT 105 41 CONECT 106 41 CONECT 107 43 CONECT 108 44 CONECT 109 45 CONECT 110 46 CONECT 111 47 CONECT 112 48 CONECT 113 51 CONECT 114 52 CONECT 115 52 CONECT 116 53 CONECT 117 54 CONECT 118 54 CONECT 119 54 CONECT 120 55 CONECT 121 55 CONECT 122 55 CONECT 123 56 MASTER 0 0 0 0 0 0 0 0 123 0 250 0 END SMILES for NP0009971 (Koranimine)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])\N=C([H])/[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0009971 (Koranimine)InChI=1S/C44H65N7O7/c1-25(2)20-32-39(53)47-35(23-31-18-14-11-15-19-31)42(56)51-37(28(7)8)43(57)49-34(22-30-16-12-10-13-17-30)41(55)50-36(27(5)6)24-45-38(29(9)52)44(58)48-33(21-26(3)4)40(54)46-32/h10-19,24-29,32-38,52H,20-23H2,1-9H3,(H,46,54)(H,47,53)(H,48,58)(H,49,57)(H,50,55)(H,51,56)/b45-24-/t29-,32-,33-,34-,35-,36-,37+,38+/m1/s1 3D Structure for NP0009971 (Koranimine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C44H65N7O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 804.0460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 803.49455 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,6S,9R,12R,18S,19Z)-3,9-dibenzyl-18-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-6,21-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicos-19-ene-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,6S,9R,12R,18S,19Z)-3,9-dibenzyl-18-[(1R)-1-hydroxyethyl]-6,21-diisopropyl-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicos-19-ene-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](\N=C/[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)C)C(C)C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H65N7O7/c1-25(2)20-32-39(53)47-35(23-31-18-14-11-15-19-31)42(56)51-37(28(7)8)43(57)49-34(22-30-16-12-10-13-17-30)41(55)50-36(27(5)6)24-45-38(29(9)52)44(58)48-33(21-26(3)4)40(54)46-32/h10-19,24-29,32-38,52H,20-23H2,1-9H3,(H,46,54)(H,47,53)(H,48,58)(H,49,57)(H,50,55)(H,51,56)/b45-24-/t29-,32-,33-,34-,35-,36-,37+,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HLSBKABOQXRVQW-FKQLNZNTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA000689 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439995 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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