Showing NP-Card for Neoefrapeptin H (NP0006490)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:29:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:54:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006490 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Neoefrapeptin H | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Neoefrapeptin H is found in Geotrichum candidum. It was first documented in 2006 (PMID: 16883776). Based on a literature review very few articles have been published on Neoefrapeptin H. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006490 (Neoefrapeptin H)Mrv1652307012119053D 184187 0 0 0 0 999 V2000 -8.5468 -2.4264 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5999 -1.2623 -2.0519 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3276 -0.9704 -0.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6931 -2.2299 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5201 -0.6442 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 0.4095 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1646 1.1272 -1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5837 0.6930 0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0731 1.3606 1.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5091 2.7969 1.9636 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1840 3.4999 0.6748 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1097 2.9059 -0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5214 1.5781 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8889 1.2034 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6582 2.0263 -0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4398 -0.0955 0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3702 -0.3318 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7768 -1.2556 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8543 -0.1513 -0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6431 -1.2778 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0735 -2.2428 0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0379 -1.4515 -0.3541 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.2357 -2.6609 -1.2749 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.7168 -2.8795 -1.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.3392 -1.6549 -2.1502 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.2888 -0.5525 -2.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.7043 -0.3359 -0.9497 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8529 0.9390 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5572 2.0557 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3859 1.1655 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3630 0.1295 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7968 1.2780 -0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 -0.0122 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 1.0853 -0.2809 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4039 1.7733 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 2.1328 -1.3273 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7095 1.6538 -2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 0.4783 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -0.7618 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 1.2933 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 0.9211 0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0917 -0.5495 1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8286 -0.8960 2.2486 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6466 -2.3709 2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 -0.0806 3.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 1.3309 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 1.7719 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 1.2053 0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.5883 -0.1768 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5367 1.4454 0.8155 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7443 0.0726 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -0.8781 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -0.1598 2.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -1.4530 3.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5142 -2.1372 2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 -3.3227 3.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5149 -1.6538 1.8877 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 -2.3953 1.5611 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7044 -1.7110 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8526 -2.2630 0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4931 -0.5193 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6185 0.0752 -0.7727 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2154 -0.9814 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 1.1347 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4887 0.7760 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9967 0.8571 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7446 1.3545 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3559 2.1111 1.0684 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1976 3.2415 0.5665 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5960 3.6912 -0.7698 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9876 2.6030 -1.7617 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5395 1.2615 -1.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7587 0.4709 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6568 -0.2565 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9804 0.4700 -1.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0513 -0.3593 -0.9614 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2412 0.1638 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6484 -1.8050 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2901 -0.1395 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3061 0.6435 -2.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4775 -0.8179 -1.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7357 -0.6553 -2.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7734 -1.4891 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4747 -2.2095 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1004 -1.5513 -1.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 -3.4004 2.5327 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5303 -3.8893 1.3369 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2553 -2.3424 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1825 -2.2645 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 -3.3968 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0561 -0.3948 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 -1.4941 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4109 -3.0770 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 -2.4961 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -1.9780 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 -1.2131 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0213 -0.2733 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4369 0.8025 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9463 1.2851 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0868 3.3018 2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6262 2.7987 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4043 4.5876 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1382 3.3175 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5735 2.8752 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9833 3.5848 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9106 0.5523 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4168 -0.3492 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9315 -1.3001 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4061 -2.0265 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4807 -1.8038 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8866 -0.9381 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2348 0.6656 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6709 -1.7224 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7795 -3.5568 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7728 -2.4962 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9130 -3.7909 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1992 -3.0029 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.2288 -1.3107 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6252 -1.9415 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8520 0.3563 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5350 -0.7651 -3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4964 2.9994 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1551 2.2307 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6162 1.7530 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 -0.9459 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 2.2451 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 1.0390 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 2.5738 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 2.5621 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 3.0320 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 0.6279 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 1.5824 -3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 2.3375 -3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 2.3419 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 1.4792 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -1.2039 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 -0.7254 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.6511 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 -2.9066 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -2.8249 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -2.4496 3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 0.9198 3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.6004 4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -0.1230 3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 0.8409 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 2.6200 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.8958 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.1451 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 1.7505 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 0.6892 3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 -1.3904 4.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -2.0970 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -0.7056 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6023 -0.0231 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2372 -0.6414 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5992 -1.9339 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2239 -1.3497 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3954 1.8147 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6589 1.6013 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1893 0.5580 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9905 1.4063 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5612 2.4725 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2400 2.9422 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 4.0768 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0964 4.6299 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5227 3.7829 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1056 2.6660 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6160 2.8214 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0662 0.7401 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1181 1.0256 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8488 1.1915 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7509 -0.4965 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3189 0.2035 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9497 -2.1227 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5779 -2.4256 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1928 -1.9966 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4438 -1.4747 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5834 -1.0082 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0501 0.4120 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8131 -1.0166 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8594 -3.5397 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 -3.5516 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5345 -4.3486 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 -4.2833 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 14 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 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 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 3 31 1 6 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 36 37 1 0 0 0 0 34 38 1 1 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 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 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0 0 0 0 82179 1 0 0 0 0 85180 1 0 0 0 0 86181 1 0 0 0 0 86182 1 0 0 0 0 87183 1 0 0 0 0 87184 1 0 0 0 0 M END 3D MOL for NP0006490 (Neoefrapeptin H)RDKit 3D 184187 0 0 0 0 0 0 0 0999 V2000 -8.5468 -2.4264 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5999 -1.2623 -2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3276 -0.9704 -0.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6931 -2.2299 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5201 -0.6442 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 0.4095 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1646 1.1272 -1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5837 0.6930 0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0731 1.3606 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5091 2.7969 1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1840 3.4999 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1097 2.9059 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5214 1.5781 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8889 1.2034 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6582 2.0263 -0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4398 -0.0955 0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3702 -0.3318 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7768 -1.2556 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8543 -0.1513 -0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6431 -1.2778 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0735 -2.2428 0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0379 -1.4515 -0.3541 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.2357 -2.6609 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7168 -2.8795 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3392 -1.6549 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2888 -0.5525 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7043 -0.3359 -0.9497 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8529 0.9390 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5572 2.0557 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3859 1.1655 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3630 0.1295 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7968 1.2780 -0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 -0.0122 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 1.0853 -0.2809 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4039 1.7733 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 2.1328 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 1.6538 -2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 0.4783 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -0.7618 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 1.2933 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 0.9211 0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0917 -0.5495 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -0.8960 2.2486 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6466 -2.3709 2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 -0.0806 3.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 1.3309 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 1.7719 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 1.2053 0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.5883 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 1.4454 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 0.0726 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -0.8781 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -0.1598 2.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -1.4530 3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5142 -2.1372 2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 -3.3227 3.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5149 -1.6538 1.8877 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 -2.3953 1.5611 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7044 -1.7110 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8526 -2.2630 0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4931 -0.5193 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6185 0.0752 -0.7727 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2154 -0.9814 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 1.1347 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4887 0.7760 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9967 0.8571 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7446 1.3545 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3559 2.1111 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1976 3.2415 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5960 3.6912 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9876 2.6030 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5395 1.2615 -1.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7587 0.4709 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6568 -0.2565 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9804 0.4700 -1.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0513 -0.3593 -0.9614 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2412 0.1638 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6484 -1.8050 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2901 -0.1395 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3061 0.6435 -2.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4775 -0.8179 -1.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7357 -0.6553 -2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7734 -1.4891 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4747 -2.2095 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1004 -1.5513 -1.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 -3.4004 2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5303 -3.8893 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2553 -2.3424 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1825 -2.2645 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 -3.3968 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0561 -0.3948 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 -1.4941 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4109 -3.0770 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 -2.4961 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -1.9780 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 -1.2131 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0213 -0.2733 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4369 0.8025 2.7807 H 0 0 0 0 0 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1 0 82178 1 0 82179 1 0 85180 1 0 86181 1 0 86182 1 0 87183 1 0 87184 1 0 M END 3D SDF for NP0006490 (Neoefrapeptin H)Mrv1652307012119053D 184187 0 0 0 0 999 V2000 -8.5468 -2.4264 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5999 -1.2623 -2.0519 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3276 -0.9704 -0.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6931 -2.2299 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5201 -0.6442 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 0.4095 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1646 1.1272 -1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5837 0.6930 0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0731 1.3606 1.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5091 2.7969 1.9636 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1840 3.4999 0.6748 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1097 2.9059 -0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5214 1.5781 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8889 1.2034 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6582 2.0263 -0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4398 -0.0955 0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3702 -0.3318 1.6152 C 0 0 0 0 0 0 0 0 0 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0 0 0 -2.6609 0.4783 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -0.7618 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 1.2933 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 0.9211 0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0917 -0.5495 1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8286 -0.8960 2.2486 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6466 -2.3709 2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 -0.0806 3.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 1.3309 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 1.7719 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 1.2053 0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.5883 -0.1768 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5367 1.4454 0.8155 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7443 0.0726 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -0.8781 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -0.1598 2.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -1.4530 3.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5142 -2.1372 2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 -3.3227 3.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5149 -1.6538 1.8877 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 -2.3953 1.5611 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7044 -1.7110 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8526 -2.2630 0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4931 -0.5193 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6185 0.0752 -0.7727 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2154 -0.9814 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 1.1347 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4887 0.7760 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9967 0.8571 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7446 1.3545 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3559 2.1111 1.0684 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1976 3.2415 0.5665 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5960 3.6912 -0.7698 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9876 2.6030 -1.7617 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5395 1.2615 -1.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7587 0.4709 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6568 -0.2565 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9804 0.4700 -1.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0513 -0.3593 -0.9614 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2412 0.1638 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6484 -1.8050 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2901 -0.1395 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3061 0.6435 -2.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4775 -0.8179 -1.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7357 -0.6553 -2.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7734 -1.4891 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4747 -2.2095 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1004 -1.5513 -1.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 -3.4004 2.5327 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5303 -3.8893 1.3369 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2553 -2.3424 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1825 -2.2645 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 -3.3968 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0561 -0.3948 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 -1.4941 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4109 -3.0770 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 -2.4961 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -1.9780 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 -1.2131 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0213 -0.2733 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4369 0.8025 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9463 1.2851 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0868 3.3018 2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6262 2.7987 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4043 4.5876 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1382 3.3175 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5735 2.8752 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9833 3.5848 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9106 0.5523 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4168 -0.3492 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9315 -1.3001 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4061 -2.0265 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4807 -1.8038 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8866 -0.9381 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2348 0.6656 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6709 -1.7224 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7795 -3.5568 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7728 -2.4962 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9130 -3.7909 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1992 -3.0029 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.2288 -1.3107 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6252 -1.9415 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8520 0.3563 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5350 -0.7651 -3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4964 2.9994 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1551 2.2307 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6162 1.7530 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 -0.9459 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 2.2451 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 1.0390 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 2.5738 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 2.5621 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 3.0320 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 0.6279 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 1.5824 -3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 2.3375 -3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 2.3419 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 1.4792 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -1.2039 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 -0.7254 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.6511 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 -2.9066 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -2.8249 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -2.4496 3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 0.9198 3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.6004 4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -0.1230 3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 0.8409 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 2.6200 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.8958 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.1451 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 1.7505 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 0.6892 3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 -1.3904 4.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -2.0970 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -0.7056 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6023 -0.0231 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2372 -0.6414 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5992 -1.9339 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2239 -1.3497 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3954 1.8147 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6589 1.6013 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1893 0.5580 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9905 1.4063 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5612 2.4725 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2400 2.9422 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 4.0768 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0964 4.6299 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5227 3.7829 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1056 2.6660 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6160 2.8214 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0662 0.7401 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1181 1.0256 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8488 1.1915 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7509 -0.4965 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3189 0.2035 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9497 -2.1227 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5779 -2.4256 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1928 -1.9966 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4438 -1.4747 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5834 -1.0082 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0501 0.4120 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8131 -1.0166 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8594 -3.5397 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 -3.5516 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5345 -4.3486 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 -4.2833 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 14 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 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 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 3 31 1 6 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 36 37 1 0 0 0 0 34 38 1 1 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 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 6 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 1 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 76 79 1 6 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 58 86 1 0 0 0 0 86 87 1 0 0 0 0 13 8 1 0 0 0 0 27 22 1 0 0 0 0 87 58 1 0 0 0 0 72 67 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 1 90 1 0 0 0 0 2 91 1 0 0 0 0 2 92 1 0 0 0 0 4 93 1 0 0 0 0 4 94 1 0 0 0 0 4 95 1 0 0 0 0 5 96 1 0 0 0 0 8 97 1 1 0 0 0 9 98 1 0 0 0 0 9 99 1 0 0 0 0 10100 1 0 0 0 0 10101 1 0 0 0 0 11102 1 0 0 0 0 11103 1 0 0 0 0 12104 1 0 0 0 0 12105 1 0 0 0 0 17106 1 0 0 0 0 17107 1 0 0 0 0 17108 1 0 0 0 0 18109 1 0 0 0 0 18110 1 0 0 0 0 18111 1 0 0 0 0 19112 1 0 0 0 0 22113 1 1 0 0 0 23114 1 0 0 0 0 23115 1 0 0 0 0 24116 1 0 0 0 0 24117 1 0 0 0 0 25118 1 0 0 0 0 25119 1 0 0 0 0 26120 1 0 0 0 0 26121 1 0 0 0 0 29122 1 0 0 0 0 29123 1 0 0 0 0 29124 1 0 0 0 0 33125 1 0 0 0 0 35126 1 0 0 0 0 35127 1 0 0 0 0 35128 1 0 0 0 0 36129 1 0 0 0 0 36130 1 0 0 0 0 37131 1 0 0 0 0 37132 1 0 0 0 0 37133 1 0 0 0 0 40134 1 0 0 0 0 41135 1 1 0 0 0 42136 1 0 0 0 0 42137 1 0 0 0 0 43138 1 6 0 0 0 44139 1 0 0 0 0 44140 1 0 0 0 0 44141 1 0 0 0 0 45142 1 0 0 0 0 45143 1 0 0 0 0 45144 1 0 0 0 0 48145 1 0 0 0 0 49146 1 0 0 0 0 49147 1 0 0 0 0 50148 1 0 0 0 0 50149 1 0 0 0 0 53150 1 0 0 0 0 54151 1 0 0 0 0 54152 1 0 0 0 0 57153 1 0 0 0 0 61154 1 0 0 0 0 63155 1 0 0 0 0 63156 1 0 0 0 0 63157 1 0 0 0 0 64158 1 0 0 0 0 64159 1 0 0 0 0 64160 1 0 0 0 0 68161 1 0 0 0 0 68162 1 0 0 0 0 69163 1 0 0 0 0 69164 1 0 0 0 0 70165 1 0 0 0 0 70166 1 0 0 0 0 71167 1 0 0 0 0 71168 1 0 0 0 0 72169 1 6 0 0 0 75170 1 0 0 0 0 77171 1 0 0 0 0 77172 1 0 0 0 0 77173 1 0 0 0 0 78174 1 0 0 0 0 78175 1 0 0 0 0 78176 1 0 0 0 0 81177 1 0 0 0 0 82178 1 0 0 0 0 82179 1 0 0 0 0 85180 1 0 0 0 0 86181 1 0 0 0 0 86182 1 0 0 0 0 87183 1 0 0 0 0 87184 1 0 0 0 0 M END > <DATABASE_ID> NP0006490 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C2(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@](N([H])C(=O)[C@]3([H])N(C(=O)C(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C59H97N13O15/c1-14-57(12,69-50(84)58(13,15-2)67-47(81)40-24-18-21-31-72(40)52(86)55(8,9)66-45(79)38-22-16-19-29-70(38)36(5)73)49(83)63-37(32-35(3)4)44(78)60-28-25-41(74)61-33-42(75)64-59(26-27-59)51(85)68-56(10,11)53(87)71-30-20-17-23-39(71)46(80)65-54(6,7)48(82)62-34-43(76)77/h35,37-40H,14-34H2,1-13H3,(H,60,78)(H,61,74)(H,62,82)(H,63,83)(H,64,75)(H,65,80)(H,66,79)(H,67,81)(H,68,85)(H,69,84)(H,76,77)/t37-,38-,39-,40+,57+,58-/m0/s1 > <INCHI_KEY> HEESDQJBDWZEDS-VGTOESSISA-N > <FORMULA> C59H97N13O15 > <MOLECULAR_WEIGHT> 1228.501 > <EXACT_MASS> 1227.722709475 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 184 > <JCHEM_AVERAGE_POLARIZABILITY> 133.44084779008585 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-[(2R)-2-[(2S)-2-{[(2R)-1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetic acid > <ALOGPS_LOGP> 1.93 > <JCHEM_LOGP> -1.9277381226666634 > <ALOGPS_LOGS> -4.32 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.475167406346843 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.6739328826487005 > <JCHEM_POLAR_SURFACE_AREA> 389.2299999999999 > <JCHEM_REFRACTIVITY> 314.64310000000023 > <JCHEM_ROTATABLE_BOND_COUNT> 28 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.93e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-[(2R)-2-[(2S)-2-{[(2R)-1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006490 (Neoefrapeptin H)RDKit 3D 184187 0 0 0 0 0 0 0 0999 V2000 -8.5468 -2.4264 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5999 -1.2623 -2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3276 -0.9704 -0.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6931 -2.2299 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5201 -0.6442 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 0.4095 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1646 1.1272 -1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5837 0.6930 0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0731 1.3606 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5091 2.7969 1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1840 3.4999 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1097 2.9059 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5214 1.5781 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8889 1.2034 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6582 2.0263 -0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4398 -0.0955 0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3702 -0.3318 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7768 -1.2556 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8543 -0.1513 -0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6431 -1.2778 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0735 -2.2428 0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0379 -1.4515 -0.3541 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.2357 -2.6609 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7168 -2.8795 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3392 -1.6549 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2888 -0.5525 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7043 -0.3359 -0.9497 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8529 0.9390 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5572 2.0557 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3859 1.1655 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3630 0.1295 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7968 1.2780 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1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 6 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 62 65 1 1 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 76 79 1 6 79 80 2 0 79 81 1 0 81 82 1 0 82 83 1 0 83 84 2 0 83 85 1 0 58 86 1 0 86 87 1 0 13 8 1 0 27 22 1 0 87 58 1 0 72 67 1 0 1 88 1 0 1 89 1 0 1 90 1 0 2 91 1 0 2 92 1 0 4 93 1 0 4 94 1 0 4 95 1 0 5 96 1 0 8 97 1 1 9 98 1 0 9 99 1 0 10100 1 0 10101 1 0 11102 1 0 11103 1 0 12104 1 0 12105 1 0 17106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 18111 1 0 19112 1 0 22113 1 1 23114 1 0 23115 1 0 24116 1 0 24117 1 0 25118 1 0 25119 1 0 26120 1 0 26121 1 0 29122 1 0 29123 1 0 29124 1 0 33125 1 0 35126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 37133 1 0 40134 1 0 41135 1 1 42136 1 0 42137 1 0 43138 1 6 44139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 53150 1 0 54151 1 0 54152 1 0 57153 1 0 61154 1 0 63155 1 0 63156 1 0 63157 1 0 64158 1 0 64159 1 0 64160 1 0 68161 1 0 68162 1 0 69163 1 0 69164 1 0 70165 1 0 70166 1 0 71167 1 0 71168 1 0 72169 1 6 75170 1 0 77171 1 0 77172 1 0 77173 1 0 78174 1 0 78175 1 0 78176 1 0 81177 1 0 82178 1 0 82179 1 0 85180 1 0 86181 1 0 86182 1 0 87183 1 0 87184 1 0 M END PDB for NP0006490 (Neoefrapeptin H)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 -8.547 -2.426 -2.136 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.600 -1.262 -2.052 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.328 -0.970 -0.579 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.693 -2.230 0.027 0.00 0.00 C+0 HETATM 5 N UNK 0 -8.520 -0.644 0.149 0.00 0.00 N+0 HETATM 6 C UNK 0 -9.371 0.410 -0.226 0.00 0.00 C+0 HETATM 7 O UNK 0 -9.165 1.127 -1.228 0.00 0.00 O+0 HETATM 8 C UNK 0 -10.584 0.693 0.606 0.00 0.00 C+0 HETATM 9 C UNK 0 -10.073 1.361 1.871 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.509 2.797 1.964 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.184 3.500 0.675 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.110 2.906 -0.374 0.00 0.00 C+0 HETATM 13 N UNK 0 -11.521 1.578 -0.005 0.00 0.00 N+0 HETATM 14 C UNK 0 -12.889 1.203 -0.269 0.00 0.00 C+0 HETATM 15 O UNK 0 -13.658 2.026 -0.857 0.00 0.00 O+0 HETATM 16 C UNK 0 -13.440 -0.096 0.119 0.00 0.00 C+0 HETATM 17 C UNK 0 -13.370 -0.332 1.615 0.00 0.00 C+0 HETATM 18 C UNK 0 -12.777 -1.256 -0.580 0.00 0.00 C+0 HETATM 19 N UNK 0 -14.854 -0.151 -0.289 0.00 0.00 N+0 HETATM 20 C UNK 0 -15.643 -1.278 -0.009 0.00 0.00 C+0 HETATM 21 O UNK 0 -15.073 -2.243 0.610 0.00 0.00 O+0 HETATM 22 C UNK 0 -17.038 -1.452 -0.354 0.00 0.00 C+0 HETATM 23 C UNK 0 -17.236 -2.661 -1.275 0.00 0.00 C+0 HETATM 24 C UNK 0 -18.717 -2.880 -1.499 0.00 0.00 C+0 HETATM 25 C UNK 0 -19.339 -1.655 -2.150 0.00 0.00 C+0 HETATM 26 C UNK 0 -18.289 -0.553 -2.277 0.00 0.00 C+0 HETATM 27 N UNK 0 -17.704 -0.336 -0.950 0.00 0.00 N+0 HETATM 28 C UNK 0 -17.853 0.939 -0.370 0.00 0.00 C+0 HETATM 29 C UNK 0 -18.557 2.056 -1.056 0.00 0.00 C+0 HETATM 30 O UNK 0 -17.386 1.165 0.763 0.00 0.00 O+0 HETATM 31 C UNK 0 -6.363 0.130 -0.393 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.797 1.278 -0.128 0.00 0.00 O+0 HETATM 33 N UNK 0 -4.946 -0.012 -0.486 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.042 1.085 -0.281 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.404 1.773 1.073 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.062 2.133 -1.327 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.709 1.654 -2.704 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.661 0.478 -0.052 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.529 -0.762 -0.156 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.575 1.293 0.282 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.265 0.921 0.611 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.092 -0.550 1.005 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.829 -0.896 2.249 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.647 -2.371 2.562 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.266 -0.081 3.431 0.00 0.00 C+0 HETATM 46 C UNK 0 0.886 1.331 -0.191 0.00 0.00 C+0 HETATM 47 O UNK 0 0.849 1.772 -1.357 0.00 0.00 O+0 HETATM 48 N UNK 0 2.157 1.205 0.482 0.00 0.00 N+0 HETATM 49 C UNK 0 3.373 1.588 -0.177 0.00 0.00 C+0 HETATM 50 C UNK 0 4.537 1.445 0.816 0.00 0.00 C+0 HETATM 51 C UNK 0 4.744 0.073 1.284 0.00 0.00 C+0 HETATM 52 O UNK 0 4.620 -0.878 0.464 0.00 0.00 O+0 HETATM 53 N UNK 0 5.070 -0.160 2.648 0.00 0.00 N+0 HETATM 54 C UNK 0 5.300 -1.453 3.183 0.00 0.00 C+0 HETATM 55 C UNK 0 6.514 -2.137 2.740 0.00 0.00 C+0 HETATM 56 O UNK 0 6.663 -3.323 3.216 0.00 0.00 O+0 HETATM 57 N UNK 0 7.515 -1.654 1.888 0.00 0.00 N+0 HETATM 58 C UNK 0 8.705 -2.395 1.561 0.00 0.00 C+0 HETATM 59 C UNK 0 9.704 -1.711 0.706 0.00 0.00 C+0 HETATM 60 O UNK 0 10.853 -2.263 0.617 0.00 0.00 O+0 HETATM 61 N UNK 0 9.493 -0.519 -0.003 0.00 0.00 N+0 HETATM 62 C UNK 0 10.618 0.075 -0.773 0.00 0.00 C+0 HETATM 63 C UNK 0 11.215 -0.981 -1.611 0.00 0.00 C+0 HETATM 64 C UNK 0 9.924 1.135 -1.684 0.00 0.00 C+0 HETATM 65 C UNK 0 11.489 0.776 0.186 0.00 0.00 C+0 HETATM 66 O UNK 0 10.997 0.857 1.397 0.00 0.00 O+0 HETATM 67 N UNK 0 12.745 1.355 -0.040 0.00 0.00 N+0 HETATM 68 C UNK 0 13.356 2.111 1.068 0.00 0.00 C+0 HETATM 69 C UNK 0 14.198 3.241 0.567 0.00 0.00 C+0 HETATM 70 C UNK 0 13.596 3.691 -0.770 0.00 0.00 C+0 HETATM 71 C UNK 0 13.988 2.603 -1.762 0.00 0.00 C+0 HETATM 72 C UNK 0 13.540 1.262 -1.227 0.00 0.00 C+0 HETATM 73 C UNK 0 14.759 0.471 -0.833 0.00 0.00 C+0 HETATM 74 O UNK 0 14.657 -0.257 0.224 0.00 0.00 O+0 HETATM 75 N UNK 0 15.980 0.470 -1.517 0.00 0.00 N+0 HETATM 76 C UNK 0 17.051 -0.359 -0.961 0.00 0.00 C+0 HETATM 77 C UNK 0 17.241 0.164 0.478 0.00 0.00 C+0 HETATM 78 C UNK 0 16.648 -1.805 -0.867 0.00 0.00 C+0 HETATM 79 C UNK 0 18.290 -0.140 -1.719 0.00 0.00 C+0 HETATM 80 O UNK 0 18.306 0.644 -2.686 0.00 0.00 O+0 HETATM 81 N UNK 0 19.477 -0.818 -1.351 0.00 0.00 N+0 HETATM 82 C UNK 0 20.736 -0.655 -2.035 0.00 0.00 C+0 HETATM 83 C UNK 0 21.773 -1.489 -1.421 0.00 0.00 C+0 HETATM 84 O UNK 0 21.475 -2.209 -0.432 0.00 0.00 O+0 HETATM 85 O UNK 0 23.100 -1.551 -1.853 0.00 0.00 O+0 HETATM 86 C UNK 0 9.246 -3.400 2.533 0.00 0.00 C+0 HETATM 87 C UNK 0 8.530 -3.889 1.337 0.00 0.00 C+0 HETATM 88 H UNK 0 -9.255 -2.342 -1.285 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.182 -2.264 -3.053 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.070 -3.397 -2.256 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.056 -0.395 -2.532 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.605 -1.494 -2.491 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.411 -3.077 0.034 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.848 -2.496 -0.606 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.448 -1.978 1.074 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.762 -1.213 0.991 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.021 -0.273 0.927 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.437 0.803 2.781 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.946 1.285 1.940 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.087 3.302 2.853 0.00 0.00 H+0 HETATM 101 H UNK 0 -11.626 2.799 2.039 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.404 4.588 0.720 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.138 3.317 0.382 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.573 2.875 -1.326 0.00 0.00 H+0 HETATM 105 H UNK 0 -11.983 3.585 -0.543 0.00 0.00 H+0 HETATM 106 H UNK 0 -12.911 0.552 2.114 0.00 0.00 H+0 HETATM 107 H UNK 0 -14.417 -0.349 1.994 0.00 0.00 H+0 HETATM 108 H UNK 0 -12.931 -1.300 1.894 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.406 -2.026 0.132 0.00 0.00 H+0 HETATM 110 H UNK 0 -13.481 -1.804 -1.258 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.887 -0.938 -1.183 0.00 0.00 H+0 HETATM 112 H UNK 0 -15.235 0.666 -0.791 0.00 0.00 H+0 HETATM 113 H UNK 0 -17.671 -1.722 0.555 0.00 0.00 H+0 HETATM 114 H UNK 0 -16.779 -3.557 -0.833 0.00 0.00 H+0 HETATM 115 H UNK 0 -16.773 -2.496 -2.271 0.00 0.00 H+0 HETATM 116 H UNK 0 -18.913 -3.791 -2.089 0.00 0.00 H+0 HETATM 117 H UNK 0 -19.199 -3.003 -0.511 0.00 0.00 H+0 HETATM 118 H UNK 0 -20.229 -1.311 -1.624 0.00 0.00 H+0 HETATM 119 H UNK 0 -19.625 -1.942 -3.179 0.00 0.00 H+0 HETATM 120 H UNK 0 -18.852 0.356 -2.543 0.00 0.00 H+0 HETATM 121 H UNK 0 -17.535 -0.765 -3.037 0.00 0.00 H+0 HETATM 122 H UNK 0 -18.496 2.999 -0.503 0.00 0.00 H+0 HETATM 123 H UNK 0 -18.155 2.231 -2.067 0.00 0.00 H+0 HETATM 124 H UNK 0 -19.616 1.753 -1.178 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.569 -0.946 -0.711 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.457 2.245 1.394 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.792 1.039 1.790 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.114 2.574 0.829 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.110 2.562 -1.335 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.439 3.032 -1.048 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.281 0.628 -2.612 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.651 1.582 -3.298 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.966 2.337 -3.164 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.781 2.342 0.282 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.082 1.479 1.644 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.325 -1.204 0.165 0.00 0.00 H+0 HETATM 137 H UNK 0 1.007 -0.725 1.210 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.880 -0.651 2.228 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.078 -2.907 1.776 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.660 -2.825 2.612 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.212 -2.450 3.572 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.733 0.920 3.452 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.693 -0.600 4.342 0.00 0.00 H+0 HETATM 144 H UNK 0 0.816 -0.123 3.481 0.00 0.00 H+0 HETATM 145 H UNK 0 2.219 0.841 1.466 0.00 0.00 H+0 HETATM 146 H UNK 0 3.401 2.620 -0.534 0.00 0.00 H+0 HETATM 147 H UNK 0 3.570 0.896 -0.996 0.00 0.00 H+0 HETATM 148 H UNK 0 4.427 2.145 1.675 0.00 0.00 H+0 HETATM 149 H UNK 0 5.448 1.751 0.260 0.00 0.00 H+0 HETATM 150 H UNK 0 5.149 0.689 3.307 0.00 0.00 H+0 HETATM 151 H UNK 0 5.366 -1.390 4.311 0.00 0.00 H+0 HETATM 152 H UNK 0 4.392 -2.097 3.029 0.00 0.00 H+0 HETATM 153 H UNK 0 7.392 -0.706 1.475 0.00 0.00 H+0 HETATM 154 H UNK 0 8.602 -0.023 -0.025 0.00 0.00 H+0 HETATM 155 H UNK 0 11.237 -0.641 -2.673 0.00 0.00 H+0 HETATM 156 H UNK 0 10.599 -1.934 -1.665 0.00 0.00 H+0 HETATM 157 H UNK 0 12.224 -1.350 -1.261 0.00 0.00 H+0 HETATM 158 H UNK 0 9.395 1.815 -1.017 0.00 0.00 H+0 HETATM 159 H UNK 0 10.659 1.601 -2.350 0.00 0.00 H+0 HETATM 160 H UNK 0 9.189 0.558 -2.272 0.00 0.00 H+0 HETATM 161 H UNK 0 13.991 1.406 1.629 0.00 0.00 H+0 HETATM 162 H UNK 0 12.561 2.473 1.767 0.00 0.00 H+0 HETATM 163 H UNK 0 15.240 2.942 0.328 0.00 0.00 H+0 HETATM 164 H UNK 0 14.258 4.077 1.276 0.00 0.00 H+0 HETATM 165 H UNK 0 14.096 4.630 -1.055 0.00 0.00 H+0 HETATM 166 H UNK 0 12.523 3.783 -0.612 0.00 0.00 H+0 HETATM 167 H UNK 0 15.106 2.666 -1.818 0.00 0.00 H+0 HETATM 168 H UNK 0 13.616 2.821 -2.767 0.00 0.00 H+0 HETATM 169 H UNK 0 13.066 0.740 -2.075 0.00 0.00 H+0 HETATM 170 H UNK 0 16.118 1.026 -2.372 0.00 0.00 H+0 HETATM 171 H UNK 0 16.849 1.192 0.585 0.00 0.00 H+0 HETATM 172 H UNK 0 16.751 -0.497 1.197 0.00 0.00 H+0 HETATM 173 H UNK 0 18.319 0.204 0.744 0.00 0.00 H+0 HETATM 174 H UNK 0 15.950 -2.123 -1.656 0.00 0.00 H+0 HETATM 175 H UNK 0 17.578 -2.426 -0.871 0.00 0.00 H+0 HETATM 176 H UNK 0 16.193 -1.997 0.131 0.00 0.00 H+0 HETATM 177 H UNK 0 19.444 -1.475 -0.541 0.00 0.00 H+0 HETATM 178 H UNK 0 20.583 -1.008 -3.090 0.00 0.00 H+0 HETATM 179 H UNK 0 21.050 0.412 -2.069 0.00 0.00 H+0 HETATM 180 H UNK 0 23.813 -1.017 -1.343 0.00 0.00 H+0 HETATM 181 H UNK 0 8.859 -3.540 3.535 0.00 0.00 H+0 HETATM 182 H UNK 0 10.369 -3.552 2.489 0.00 0.00 H+0 HETATM 183 H UNK 0 7.535 -4.349 1.411 0.00 0.00 H+0 HETATM 184 H UNK 0 9.120 -4.283 0.456 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 92 CONECT 3 2 4 5 31 CONECT 4 3 93 94 95 CONECT 5 3 6 96 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 97 CONECT 9 8 10 98 99 CONECT 10 9 11 100 101 CONECT 11 10 12 102 103 CONECT 12 11 13 104 105 CONECT 13 12 14 8 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 19 CONECT 17 16 106 107 108 CONECT 18 16 109 110 111 CONECT 19 16 20 112 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 113 CONECT 23 22 24 114 115 CONECT 24 23 25 116 117 CONECT 25 24 26 118 119 CONECT 26 25 27 120 121 CONECT 27 26 28 22 CONECT 28 27 29 30 CONECT 29 28 122 123 124 CONECT 30 28 CONECT 31 3 32 33 CONECT 32 31 CONECT 33 31 34 125 CONECT 34 33 35 36 38 CONECT 35 34 126 127 128 CONECT 36 34 37 129 130 CONECT 37 36 131 132 133 CONECT 38 34 39 40 CONECT 39 38 CONECT 40 38 41 134 CONECT 41 40 42 46 135 CONECT 42 41 43 136 137 CONECT 43 42 44 45 138 CONECT 44 43 139 140 141 CONECT 45 43 142 143 144 CONECT 46 41 47 48 CONECT 47 46 CONECT 48 46 49 145 CONECT 49 48 50 146 147 CONECT 50 49 51 148 149 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 150 CONECT 54 53 55 151 152 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 153 CONECT 58 57 59 86 87 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 154 CONECT 62 61 63 64 65 CONECT 63 62 155 156 157 CONECT 64 62 158 159 160 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 72 CONECT 68 67 69 161 162 CONECT 69 68 70 163 164 CONECT 70 69 71 165 166 CONECT 71 70 72 167 168 CONECT 72 71 73 67 169 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 170 CONECT 76 75 77 78 79 CONECT 77 76 171 172 173 CONECT 78 76 174 175 176 CONECT 79 76 80 81 CONECT 80 79 CONECT 81 79 82 177 CONECT 82 81 83 178 179 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 180 CONECT 86 58 87 181 182 CONECT 87 86 58 183 184 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 2 CONECT 93 4 CONECT 94 4 CONECT 95 4 CONECT 96 5 CONECT 97 8 CONECT 98 9 CONECT 99 9 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 12 CONECT 105 12 CONECT 106 17 CONECT 107 17 CONECT 108 17 CONECT 109 18 CONECT 110 18 CONECT 111 18 CONECT 112 19 CONECT 113 22 CONECT 114 23 CONECT 115 23 CONECT 116 24 CONECT 117 24 CONECT 118 25 CONECT 119 25 CONECT 120 26 CONECT 121 26 CONECT 122 29 CONECT 123 29 CONECT 124 29 CONECT 125 33 CONECT 126 35 CONECT 127 35 CONECT 128 35 CONECT 129 36 CONECT 130 36 CONECT 131 37 CONECT 132 37 CONECT 133 37 CONECT 134 40 CONECT 135 41 CONECT 136 42 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 44 CONECT 141 44 CONECT 142 45 CONECT 143 45 CONECT 144 45 CONECT 145 48 CONECT 146 49 CONECT 147 49 CONECT 148 50 CONECT 149 50 CONECT 150 53 CONECT 151 54 CONECT 152 54 CONECT 153 57 CONECT 154 61 CONECT 155 63 CONECT 156 63 CONECT 157 63 CONECT 158 64 CONECT 159 64 CONECT 160 64 CONECT 161 68 CONECT 162 68 CONECT 163 69 CONECT 164 69 CONECT 165 70 CONECT 166 70 CONECT 167 71 CONECT 168 71 CONECT 169 72 CONECT 170 75 CONECT 171 77 CONECT 172 77 CONECT 173 77 CONECT 174 78 CONECT 175 78 CONECT 176 78 CONECT 177 81 CONECT 178 82 CONECT 179 82 CONECT 180 85 CONECT 181 86 CONECT 182 86 CONECT 183 87 CONECT 184 87 MASTER 0 0 0 0 0 0 0 0 184 0 374 0 END SMILES for NP0006490 (Neoefrapeptin H)[H]OC(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C2(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@](N([H])C(=O)[C@]3([H])N(C(=O)C(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0006490 (Neoefrapeptin H)InChI=1S/C59H97N13O15/c1-14-57(12,69-50(84)58(13,15-2)67-47(81)40-24-18-21-31-72(40)52(86)55(8,9)66-45(79)38-22-16-19-29-70(38)36(5)73)49(83)63-37(32-35(3)4)44(78)60-28-25-41(74)61-33-42(75)64-59(26-27-59)51(85)68-56(10,11)53(87)71-30-20-17-23-39(71)46(80)65-54(6,7)48(82)62-34-43(76)77/h35,37-40H,14-34H2,1-13H3,(H,60,78)(H,61,74)(H,62,82)(H,63,83)(H,64,75)(H,65,80)(H,66,79)(H,67,81)(H,68,85)(H,69,84)(H,76,77)/t37-,38-,39-,40+,57+,58-/m0/s1 3D Structure for NP0006490 (Neoefrapeptin H) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C59H97N13O15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1228.5010 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1227.72271 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-[(2R)-2-[(2S)-2-{[(2R)-1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-[(2R)-2-[(2S)-2-{[(2R)-1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)(NC(=O)C1CCCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(C)=O)C(=O)NC(C)(CC)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)NCC(=O)NC1(CC1)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)NC(C)(C)C(=O)NCC(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C59H97N13O15/c1-14-57(12,69-50(84)58(13,15-2)67-47(81)40-24-18-21-31-72(40)52(86)55(8,9)66-45(79)38-22-16-19-29-70(38)36(5)73)49(83)63-37(32-35(3)4)44(78)60-28-25-41(74)61-33-42(75)64-59(26-27-59)51(85)68-56(10,11)53(87)71-30-20-17-23-39(71)46(80)65-54(6,7)48(82)62-34-43(76)77/h35,37-40H,14-34H2,1-13H3,(H,60,78)(H,61,74)(H,62,82)(H,63,83)(H,64,75)(H,65,80)(H,66,79)(H,67,81)(H,68,85)(H,69,84)(H,76,77)/t37-,38-,39-,40?,57?,58?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HEESDQJBDWZEDS-VGTOESSISA-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 | NPA010618 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445188 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586036 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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