Showing NP-Card for Tripropeptin D (NP0004046)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:33:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004046 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Tripropeptin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Tripropeptin D is found in Lysobacter sp. It was first documented in 2001 (PMID: 11858660). Based on a literature review very few articles have been published on 2-[10-(3-carbamimidamidopropyl)-25-[carboxy(hydroxy)methyl]-8,11,14,21,23,30-hexahydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-(11-methyldodecyl)-2,17,26,33-tetraoxo-27-oxa-3,9,12,15,18,24,31,34-octaazatetracyclo[32.3.0.0³,⁷.0¹⁸,²²]Heptatriaconta-8,11,14,23,30-pentaen-13-yl]-2-hydroxyacetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004046 (Tripropeptin D)Mrv1652307012117503D 167170 0 0 0 0 999 V2000 12.7868 -0.4488 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 0.4646 0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2507 -0.2398 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9770 0.8141 0.8543 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9360 1.5201 0.0514 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7060 1.8848 0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0325 0.6733 1.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8032 1.0155 2.2038 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7569 1.7018 1.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3393 0.8488 0.1977 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7263 -0.4631 0.5655 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4520 -0.3099 1.3726 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4114 0.4562 0.6210 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9723 -0.1620 -0.6764 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9372 0.8656 -1.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6786 2.1228 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 1.9718 -2.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 3.3952 -0.9892 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 4.1201 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5304 5.6185 -1.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3517 5.9888 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 5.8616 -2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 3.8936 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 3.1997 1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 4.4555 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 4.9857 1.6195 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3086 6.1923 1.0556 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6127 5.8352 -0.3881 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8355 4.5923 -0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6007 3.3760 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 2.4074 -1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 3.1220 -0.8261 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 2.6001 -1.8071 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2511 3.2322 -1.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1222 3.7389 -0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7868 3.3384 0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7955 2.1757 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 1.9293 1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 1.3442 1.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 0.4246 0.8689 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1036 0.6922 0.8068 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8000 0.6809 2.1428 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2756 0.9777 1.8258 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3752 2.2536 1.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9228 3.3039 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9829 4.5384 0.9661 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4939 3.2335 2.9622 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 -0.9660 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 -1.0240 2.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6819 -2.1222 0.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 -2.3464 -0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8976 -3.4323 -1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8639 -4.6350 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3351 -3.0191 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6106 -1.9404 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3475 -3.7803 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -2.3660 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 -1.4238 0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 -3.1867 -1.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 -4.5747 -1.2002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3957 -5.3285 -2.5097 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6655 -5.2915 -3.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -4.7201 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.8318 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -5.6543 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -6.5725 0.5511 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0806 -7.7280 -0.2155 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6176 -7.0135 -1.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7990 -7.8430 -2.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -5.8859 -1.6506 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4347 -4.7456 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -4.1258 -3.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -4.2041 -1.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -3.7798 -0.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5258 -3.9002 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1476 -3.1302 -1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -5.2629 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -5.6760 -1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 -6.1752 0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -2.3066 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -2.1408 0.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 -1.3549 -0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7367 -0.8489 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2130 0.1250 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1269 -1.2660 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5712 1.3878 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1654 -1.3186 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2392 0.1602 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1741 -0.0237 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5788 -0.1545 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3264 1.4088 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6560 0.8923 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3764 2.4459 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0004 2.4938 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 2.5040 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8612 -0.1207 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7657 0.2317 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0926 1.7288 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 0.1265 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 2.6598 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 1.9626 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 0.6343 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 1.4542 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -0.9851 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -1.0634 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -1.2799 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 0.3181 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 1.4941 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 0.4996 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -0.1507 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.4408 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.0045 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 3.8678 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 3.9312 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 6.2623 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 5.4456 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 7.0849 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 5.8951 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 6.7920 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 5.3087 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 4.2718 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 6.2642 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 7.1064 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 6.7196 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 5.8178 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 4.8216 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 1.4785 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 2.8062 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5006 4.0214 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0190 2.4527 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2371 4.8650 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8874 3.4284 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 4.2500 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1582 1.3908 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2907 0.3312 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2980 1.5685 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5408 -0.1739 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4358 1.5102 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6942 -0.2780 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9122 0.8712 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5786 0.2035 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3596 5.3062 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6061 4.7329 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2000 2.5038 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2007 3.9014 3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2486 -2.8999 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 -1.3913 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 -3.5273 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5521 -5.2302 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6888 -4.6425 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -2.7318 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -5.1181 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -6.3988 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -4.9076 -3.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2873 -5.8893 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -6.9905 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -6.1278 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -8.4497 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 -8.2414 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 -6.6556 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -7.2684 -3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -6.3213 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -4.0660 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -4.4018 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 -3.4209 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 -3.6854 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 -5.8897 1.6395 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 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 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 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 44 45 2 3 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 40 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 51 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 60 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 74 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 14 1 0 0 0 0 29 25 1 0 0 0 0 36 32 1 0 0 0 0 70 65 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 1 85 1 0 0 0 0 2 86 1 6 0 0 0 3 87 1 0 0 0 0 3 88 1 0 0 0 0 3 89 1 0 0 0 0 4 90 1 0 0 0 0 4 91 1 0 0 0 0 5 92 1 0 0 0 0 5 93 1 0 0 0 0 6 94 1 0 0 0 0 6 95 1 0 0 0 0 7 96 1 0 0 0 0 7 97 1 0 0 0 0 8 98 1 0 0 0 0 8 99 1 0 0 0 0 9100 1 0 0 0 0 9101 1 0 0 0 0 10102 1 0 0 0 0 10103 1 0 0 0 0 11104 1 0 0 0 0 11105 1 0 0 0 0 12106 1 0 0 0 0 12107 1 0 0 0 0 13108 1 0 0 0 0 13109 1 0 0 0 0 14110 1 6 0 0 0 15111 1 0 0 0 0 15112 1 0 0 0 0 18113 1 0 0 0 0 19114 1 6 0 0 0 20115 1 6 0 0 0 21116 1 0 0 0 0 21117 1 0 0 0 0 21118 1 0 0 0 0 22119 1 0 0 0 0 26120 1 0 0 0 0 26121 1 0 0 0 0 27122 1 0 0 0 0 27123 1 0 0 0 0 28124 1 0 0 0 0 28125 1 0 0 0 0 29126 1 6 0 0 0 33127 1 0 0 0 0 33128 1 0 0 0 0 34129 1 0 0 0 0 34130 1 0 0 0 0 35131 1 0 0 0 0 35132 1 0 0 0 0 36133 1 1 0 0 0 39134 1 0 0 0 0 40135 1 6 0 0 0 41136 1 0 0 0 0 41137 1 0 0 0 0 42138 1 0 0 0 0 42139 1 0 0 0 0 43140 1 0 0 0 0 43141 1 0 0 0 0 46142 1 0 0 0 0 46143 1 0 0 0 0 47144 1 0 0 0 0 47145 1 0 0 0 0 50146 1 0 0 0 0 51147 1 6 0 0 0 52148 1 6 0 0 0 53149 1 0 0 0 0 56150 1 0 0 0 0 59151 1 0 0 0 0 60152 1 1 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 62155 1 0 0 0 0 66156 1 0 0 0 0 66157 1 0 0 0 0 67158 1 0 0 0 0 67159 1 0 0 0 0 68160 1 1 0 0 0 69161 1 0 0 0 0 70162 1 6 0 0 0 73163 1 0 0 0 0 74164 1 1 0 0 0 75165 1 1 0 0 0 76166 1 0 0 0 0 79167 1 0 0 0 0 M END 3D MOL for NP0004046 (Tripropeptin D)RDKit 3D 167170 0 0 0 0 0 0 0 0999 V2000 12.7868 -0.4488 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 0.4646 0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2507 -0.2398 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9770 0.8141 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9360 1.5201 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7060 1.8848 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0325 0.6733 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 1.0155 2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 1.7018 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 0.8488 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 -0.4631 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.3099 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 0.4562 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -0.1620 -0.6764 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9372 0.8656 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 2.1228 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 1.9718 -2.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 3.3952 -0.9892 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 4.1201 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5304 5.6185 -1.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3517 5.9888 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 5.8616 -2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 3.8936 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 3.1997 1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 4.4555 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 4.9857 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 6.1923 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 5.8352 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 4.5923 -0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6007 3.3760 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 2.4074 -1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 3.1220 -0.8261 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 2.6001 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2511 3.2322 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 3.7389 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 3.3384 0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7955 2.1757 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 1.9293 1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 1.3442 1.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 0.4246 0.8689 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1036 0.6922 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8000 0.6809 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2756 0.9777 1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3752 2.2536 1.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9228 3.3039 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9829 4.5384 0.9661 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4939 3.2335 2.9622 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 -0.9660 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 -1.0240 2.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6819 -2.1222 0.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 -2.3464 -0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8976 -3.4323 -1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8639 -4.6350 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3351 -3.0191 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6106 -1.9404 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3475 -3.7803 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -2.3660 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 -1.4238 0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 -3.1867 -1.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 -4.5747 -1.2002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3957 -5.3285 -2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 -5.2915 -3.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -4.7201 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0 4 91 1 0 5 92 1 0 5 93 1 0 6 94 1 0 6 95 1 0 7 96 1 0 7 97 1 0 8 98 1 0 8 99 1 0 9100 1 0 9101 1 0 10102 1 0 10103 1 0 11104 1 0 11105 1 0 12106 1 0 12107 1 0 13108 1 0 13109 1 0 14110 1 6 15111 1 0 15112 1 0 18113 1 0 19114 1 6 20115 1 6 21116 1 0 21117 1 0 21118 1 0 22119 1 0 26120 1 0 26121 1 0 27122 1 0 27123 1 0 28124 1 0 28125 1 0 29126 1 6 33127 1 0 33128 1 0 34129 1 0 34130 1 0 35131 1 0 35132 1 0 36133 1 1 39134 1 0 40135 1 6 41136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 50146 1 0 51147 1 6 52148 1 6 53149 1 0 56150 1 0 59151 1 0 60152 1 1 61153 1 0 61154 1 0 62155 1 0 66156 1 0 66157 1 0 67158 1 0 67159 1 0 68160 1 1 69161 1 0 70162 1 6 73163 1 0 74164 1 1 75165 1 1 76166 1 0 79167 1 0 M END 3D SDF for NP0004046 (Tripropeptin D)Mrv1652307012117503D 167170 0 0 0 0 999 V2000 12.7868 -0.4488 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 0.4646 0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2507 -0.2398 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9770 0.8141 0.8543 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9360 1.5201 0.0514 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7060 1.8848 0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0325 0.6733 1.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8032 1.0155 2.2038 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7569 1.7018 1.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3393 0.8488 0.1977 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7263 -0.4631 0.5655 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4520 -0.3099 1.3726 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4114 0.4562 0.6210 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9723 -0.1620 -0.6764 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9372 0.8656 -1.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6786 2.1228 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 1.9718 -2.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 3.3952 -0.9892 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 4.1201 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5304 5.6185 -1.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3517 5.9888 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 5.8616 -2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 3.8936 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 3.1997 1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 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1.3878 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1654 -1.3186 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2392 0.1602 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1741 -0.0237 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5788 -0.1545 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3264 1.4088 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6560 0.8923 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3764 2.4459 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0004 2.4938 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 2.5040 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8612 -0.1207 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7657 0.2317 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0926 1.7288 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 0.1265 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 2.6598 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 1.9626 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 0.6343 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 1.4542 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -0.9851 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -1.0634 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -1.2799 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 0.3181 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 1.4941 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 0.4996 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -0.1507 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.4408 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.0045 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 3.8678 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 3.9312 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 6.2623 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 5.4456 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 7.0849 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 5.8951 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 6.7920 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 5.3087 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 4.2718 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 6.2642 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 7.1064 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 6.7196 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 5.8178 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 4.8216 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 1.4785 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 2.8062 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5006 4.0214 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0190 2.4527 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2371 4.8650 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8874 3.4284 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 4.2500 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1582 1.3908 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2907 0.3312 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2980 1.5685 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5408 -0.1739 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4358 1.5102 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6942 -0.2780 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9122 0.8712 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5786 0.2035 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3596 5.3062 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6061 4.7329 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2000 2.5038 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2007 3.9014 3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2486 -2.8999 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 -1.3913 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 -3.5273 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5521 -5.2302 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6888 -4.6425 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -2.7318 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -5.1181 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -6.3988 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -4.9076 -3.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2873 -5.8893 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -6.9905 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -6.1278 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -8.4497 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 -8.2414 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 -6.6556 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -7.2684 -3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -6.3213 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -4.0660 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -4.4018 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 -3.4209 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 -3.6854 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 -5.8897 1.6395 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 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 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 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 44 45 2 3 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 40 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 51 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 60 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 74 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 14 1 0 0 0 0 29 25 1 0 0 0 0 36 32 1 0 0 0 0 70 65 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 1 85 1 0 0 0 0 2 86 1 6 0 0 0 3 87 1 0 0 0 0 3 88 1 0 0 0 0 3 89 1 0 0 0 0 4 90 1 0 0 0 0 4 91 1 0 0 0 0 5 92 1 0 0 0 0 5 93 1 0 0 0 0 6 94 1 0 0 0 0 6 95 1 0 0 0 0 7 96 1 0 0 0 0 7 97 1 0 0 0 0 8 98 1 0 0 0 0 8 99 1 0 0 0 0 9100 1 0 0 0 0 9101 1 0 0 0 0 10102 1 0 0 0 0 10103 1 0 0 0 0 11104 1 0 0 0 0 11105 1 0 0 0 0 12106 1 0 0 0 0 12107 1 0 0 0 0 13108 1 0 0 0 0 13109 1 0 0 0 0 14110 1 6 0 0 0 15111 1 0 0 0 0 15112 1 0 0 0 0 18113 1 0 0 0 0 19114 1 6 0 0 0 20115 1 6 0 0 0 21116 1 0 0 0 0 21117 1 0 0 0 0 21118 1 0 0 0 0 22119 1 0 0 0 0 26120 1 0 0 0 0 26121 1 0 0 0 0 27122 1 0 0 0 0 27123 1 0 0 0 0 28124 1 0 0 0 0 28125 1 0 0 0 0 29126 1 6 0 0 0 33127 1 0 0 0 0 33128 1 0 0 0 0 34129 1 0 0 0 0 34130 1 0 0 0 0 35131 1 0 0 0 0 35132 1 0 0 0 0 36133 1 1 0 0 0 39134 1 0 0 0 0 40135 1 6 0 0 0 41136 1 0 0 0 0 41137 1 0 0 0 0 42138 1 0 0 0 0 42139 1 0 0 0 0 43140 1 0 0 0 0 43141 1 0 0 0 0 46142 1 0 0 0 0 46143 1 0 0 0 0 47144 1 0 0 0 0 47145 1 0 0 0 0 50146 1 0 0 0 0 51147 1 6 0 0 0 52148 1 6 0 0 0 53149 1 0 0 0 0 56150 1 0 0 0 0 59151 1 0 0 0 0 60152 1 1 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 62155 1 0 0 0 0 66156 1 0 0 0 0 66157 1 0 0 0 0 67158 1 0 0 0 0 67159 1 0 0 0 0 68160 1 1 0 0 0 69161 1 0 0 0 0 70162 1 6 0 0 0 73163 1 0 0 0 0 74164 1 1 0 0 0 75165 1 1 0 0 0 76166 1 0 0 0 0 79167 1 0 0 0 0 M END > <DATABASE_ID> NP0004046 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]2([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C52H85N11O19/c1-27(2)15-10-8-6-4-5-7-9-11-16-29-25-35(67)58-36(28(3)65)48(76)62-23-14-19-33(62)47(75)61-22-13-18-32(61)43(71)56-30(17-12-21-55-52(53)54)42(70)59-37(40(68)49(77)78)44(72)57-31(26-64)46(74)63-24-20-34(66)39(63)45(73)60-38(51(81)82-29)41(69)50(79)80/h27-34,36-41,64-66,68-69H,4-26H2,1-3H3,(H,56,71)(H,57,72)(H,58,67)(H,59,70)(H,60,73)(H,77,78)(H,79,80)(H4,53,54,55)/t28-,29-,30-,31+,32+,33-,34-,36-,37-,38+,39-,40-,41+/m1/s1 > <INCHI_KEY> DETFTHHTKCLOGR-UHFFFAOYSA-N > <FORMULA> C52H85N11O19 > <MOLECULAR_WEIGHT> 1168.31 > <EXACT_MASS> 1167.602319561 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 167 > <JCHEM_AVERAGE_POLARIZABILITY> 120.44922402172179 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(1R,7S,10R,13R,16S,21R,22R,25S,28R,32R)-25-[(S)-carboxy(hydroxy)methyl]-10-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(11-methyldodecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octaazatetracyclo[32.3.0.0^{3,7}.0^{18,22}]heptatriacontan-13-yl]-2-hydroxyacetic acid > <ALOGPS_LOGP> -0.36 > <JCHEM_LOGP> -6.352149377432094 > <ALOGPS_LOGS> -3.82 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.403450215073419 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.801325529652574 > <JCHEM_PKA_STRONGEST_BASIC> 10.629561871317858 > <JCHEM_POLAR_SURFACE_AREA> 472.88000000000005 > <JCHEM_REFRACTIVITY> 283.2053000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.77e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (R)-[(1R,7S,10R,13R,16S,21R,22R,25S,28R,32R)-25-[(S)-carboxy(hydroxy)methyl]-10-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(11-methyldodecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octaazatetracyclo[32.3.0.0^{3,7}.0^{18,22}]heptatriacontan-13-yl](hydroxy)acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004046 (Tripropeptin D)RDKit 3D 167170 0 0 0 0 0 0 0 0999 V2000 12.7868 -0.4488 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 0.4646 0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2507 -0.2398 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9770 0.8141 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9360 1.5201 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7060 1.8848 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0325 0.6733 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 1.0155 2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 1.7018 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 0.8488 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 -0.4631 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.3099 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 0.4562 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -0.1620 -0.6764 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9372 0.8656 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 2.1228 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 1.9718 -2.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 3.3952 -0.9892 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 4.1201 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5304 5.6185 -1.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3517 5.9888 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 5.8616 -2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 3.8936 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 3.1997 1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 4.4555 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 4.9857 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 6.1923 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 5.8352 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 4.5923 -0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6007 3.3760 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 2.4074 -1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 3.1220 -0.8261 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 2.6001 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2511 3.2322 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 3.7389 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 3.3384 0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7955 2.1757 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 1.9293 1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 1.3442 1.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 0.4246 0.8689 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1036 0.6922 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8000 0.6809 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2756 0.9777 1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3752 2.2536 1.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9228 3.3039 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9829 4.5384 0.9661 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4939 3.2335 2.9622 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 -0.9660 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 -1.0240 2.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6819 -2.1222 0.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 -2.3464 -0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8976 -3.4323 -1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8639 -4.6350 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3351 -3.0191 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6106 -1.9404 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3475 -3.7803 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -2.3660 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 -1.4238 0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 -3.1867 -1.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 -4.5747 -1.2002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3957 -5.3285 -2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 -5.2915 -3.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -4.7201 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.8318 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -5.6543 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -6.5725 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -7.7280 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 -7.0135 -1.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7990 -7.8430 -2.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -5.8859 -1.6506 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4347 -4.7456 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -4.1258 -3.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -4.2041 -1.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -3.7798 -0.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5258 -3.9002 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1476 -3.1302 -1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -5.2629 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -5.6760 -1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 -6.1752 0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -2.3066 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -2.1408 0.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 -1.3549 -0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7367 -0.8489 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2130 0.1250 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1269 -1.2660 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5712 1.3878 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1654 -1.3186 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2392 0.1602 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1741 -0.0237 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5788 -0.1545 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3264 1.4088 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6560 0.8923 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3764 2.4459 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0004 2.4938 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 2.5040 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8612 -0.1207 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7657 0.2317 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0926 1.7288 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 0.1265 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 2.6598 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 1.9626 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 0.6343 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 1.4542 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -0.9851 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -1.0634 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -1.2799 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 0.3181 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 1.4941 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 0.4996 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -0.1507 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.4408 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.0045 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 3.8678 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 3.9312 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 6.2623 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47144 1 0 47145 1 0 50146 1 0 51147 1 6 52148 1 6 53149 1 0 56150 1 0 59151 1 0 60152 1 1 61153 1 0 61154 1 0 62155 1 0 66156 1 0 66157 1 0 67158 1 0 67159 1 0 68160 1 1 69161 1 0 70162 1 6 73163 1 0 74164 1 1 75165 1 1 76166 1 0 79167 1 0 M END PDB for NP0004046 (Tripropeptin D)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 12.787 -0.449 -1.152 0.00 0.00 C+0 HETATM 2 C UNK 0 13.190 0.465 0.009 0.00 0.00 C+0 HETATM 3 C UNK 0 14.251 -0.240 0.807 0.00 0.00 C+0 HETATM 4 C UNK 0 11.977 0.814 0.854 0.00 0.00 C+0 HETATM 5 C UNK 0 10.936 1.520 0.051 0.00 0.00 C+0 HETATM 6 C UNK 0 9.706 1.885 0.844 0.00 0.00 C+0 HETATM 7 C UNK 0 9.033 0.673 1.429 0.00 0.00 C+0 HETATM 8 C UNK 0 7.803 1.016 2.204 0.00 0.00 C+0 HETATM 9 C UNK 0 6.757 1.702 1.350 0.00 0.00 C+0 HETATM 10 C UNK 0 6.339 0.849 0.198 0.00 0.00 C+0 HETATM 11 C UNK 0 5.726 -0.463 0.566 0.00 0.00 C+0 HETATM 12 C UNK 0 4.452 -0.310 1.373 0.00 0.00 C+0 HETATM 13 C UNK 0 3.411 0.456 0.621 0.00 0.00 C+0 HETATM 14 C UNK 0 2.972 -0.162 -0.676 0.00 0.00 C+0 HETATM 15 C UNK 0 1.937 0.866 -1.241 0.00 0.00 C+0 HETATM 16 C UNK 0 2.679 2.123 -1.528 0.00 0.00 C+0 HETATM 17 O UNK 0 3.649 1.972 -2.354 0.00 0.00 O+0 HETATM 18 N UNK 0 2.411 3.395 -0.989 0.00 0.00 N+0 HETATM 19 C UNK 0 1.179 4.120 -1.009 0.00 0.00 C+0 HETATM 20 C UNK 0 1.530 5.619 -1.060 0.00 0.00 C+0 HETATM 21 C UNK 0 2.352 5.989 0.172 0.00 0.00 C+0 HETATM 22 O UNK 0 2.273 5.862 -2.216 0.00 0.00 O+0 HETATM 23 C UNK 0 0.425 3.894 0.242 0.00 0.00 C+0 HETATM 24 O UNK 0 0.896 3.200 1.177 0.00 0.00 O+0 HETATM 25 N UNK 0 -0.882 4.455 0.453 0.00 0.00 N+0 HETATM 26 C UNK 0 -1.553 4.986 1.619 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.309 6.192 1.056 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.613 5.835 -0.388 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.835 4.592 -0.623 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.601 3.376 -0.928 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.856 2.407 -1.357 0.00 0.00 O+0 HETATM 32 N UNK 0 -3.972 3.122 -0.826 0.00 0.00 N+0 HETATM 33 C UNK 0 -4.907 2.600 -1.807 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.251 3.232 -1.538 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.122 3.739 -0.148 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.787 3.338 0.379 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.795 2.176 1.294 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.640 1.929 1.819 0.00 0.00 O+0 HETATM 39 N UNK 0 -5.865 1.344 1.648 0.00 0.00 N+0 HETATM 40 C UNK 0 -6.631 0.425 0.869 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.104 0.692 0.807 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.800 0.681 2.143 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.276 0.978 1.826 0.00 0.00 C+0 HETATM 44 N UNK 0 -10.375 2.254 1.182 0.00 0.00 N+0 HETATM 45 C UNK 0 -10.923 3.304 1.668 0.00 0.00 C+0 HETATM 46 N UNK 0 -10.983 4.538 0.966 0.00 0.00 N+0 HETATM 47 N UNK 0 -11.494 3.233 2.962 0.00 0.00 N+0 HETATM 48 C UNK 0 -6.488 -0.966 1.434 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.168 -1.024 2.671 0.00 0.00 O+0 HETATM 50 N UNK 0 -6.682 -2.122 0.701 0.00 0.00 N+0 HETATM 51 C UNK 0 -6.155 -2.346 -0.625 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.898 -3.432 -1.305 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.864 -4.635 -0.631 0.00 0.00 O+0 HETATM 54 C UNK 0 -8.335 -3.019 -1.358 0.00 0.00 C+0 HETATM 55 O UNK 0 -8.611 -1.940 -1.922 0.00 0.00 O+0 HETATM 56 O UNK 0 -9.348 -3.780 -0.813 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.687 -2.366 -0.699 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.165 -1.424 0.032 0.00 0.00 O+0 HETATM 59 N UNK 0 -3.805 -3.187 -1.391 0.00 0.00 N+0 HETATM 60 C UNK 0 -3.450 -4.575 -1.200 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.396 -5.329 -2.510 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.665 -5.292 -3.149 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.218 -4.720 -0.378 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.142 -3.832 0.566 0.00 0.00 O+0 HETATM 65 N UNK 0 -1.172 -5.654 -0.484 0.00 0.00 N+0 HETATM 66 C UNK 0 -0.679 -6.572 0.551 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.081 -7.728 -0.216 0.00 0.00 C+0 HETATM 68 C UNK 0 0.618 -7.013 -1.315 0.00 0.00 C+0 HETATM 69 O UNK 0 0.799 -7.843 -2.450 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.341 -5.886 -1.651 0.00 0.00 C+0 HETATM 71 C UNK 0 0.435 -4.746 -2.118 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.066 -4.126 -3.143 0.00 0.00 O+0 HETATM 73 N UNK 0 1.629 -4.204 -1.651 0.00 0.00 N+0 HETATM 74 C UNK 0 2.004 -3.780 -0.338 0.00 0.00 C+0 HETATM 75 C UNK 0 3.526 -3.900 -0.215 0.00 0.00 C+0 HETATM 76 O UNK 0 4.148 -3.130 -1.200 0.00 0.00 O+0 HETATM 77 C UNK 0 4.030 -5.263 -0.280 0.00 0.00 C+0 HETATM 78 O UNK 0 4.840 -5.676 -1.177 0.00 0.00 O+0 HETATM 79 O UNK 0 3.615 -6.175 0.684 0.00 0.00 O+0 HETATM 80 C UNK 0 1.689 -2.307 -0.110 0.00 0.00 C+0 HETATM 81 O UNK 0 0.694 -2.141 0.680 0.00 0.00 O+0 HETATM 82 O UNK 0 2.367 -1.355 -0.666 0.00 0.00 O+0 HETATM 83 H UNK 0 13.737 -0.849 -1.580 0.00 0.00 H+0 HETATM 84 H UNK 0 12.213 0.125 -1.907 0.00 0.00 H+0 HETATM 85 H UNK 0 12.127 -1.266 -0.822 0.00 0.00 H+0 HETATM 86 H UNK 0 13.571 1.388 -0.452 0.00 0.00 H+0 HETATM 87 H UNK 0 14.165 -1.319 0.631 0.00 0.00 H+0 HETATM 88 H UNK 0 15.239 0.160 0.465 0.00 0.00 H+0 HETATM 89 H UNK 0 14.174 -0.024 1.903 0.00 0.00 H+0 HETATM 90 H UNK 0 11.579 -0.155 1.234 0.00 0.00 H+0 HETATM 91 H UNK 0 12.326 1.409 1.708 0.00 0.00 H+0 HETATM 92 H UNK 0 10.656 0.892 -0.835 0.00 0.00 H+0 HETATM 93 H UNK 0 11.376 2.446 -0.362 0.00 0.00 H+0 HETATM 94 H UNK 0 9.000 2.494 0.243 0.00 0.00 H+0 HETATM 95 H UNK 0 10.076 2.504 1.713 0.00 0.00 H+0 HETATM 96 H UNK 0 8.861 -0.121 0.668 0.00 0.00 H+0 HETATM 97 H UNK 0 9.766 0.232 2.159 0.00 0.00 H+0 HETATM 98 H UNK 0 8.093 1.729 3.015 0.00 0.00 H+0 HETATM 99 H UNK 0 7.384 0.127 2.696 0.00 0.00 H+0 HETATM 100 H UNK 0 7.140 2.660 0.973 0.00 0.00 H+0 HETATM 101 H UNK 0 5.891 1.963 2.012 0.00 0.00 H+0 HETATM 102 H UNK 0 7.249 0.634 -0.409 0.00 0.00 H+0 HETATM 103 H UNK 0 5.681 1.454 -0.478 0.00 0.00 H+0 HETATM 104 H UNK 0 6.457 -0.985 1.245 0.00 0.00 H+0 HETATM 105 H UNK 0 5.633 -1.063 -0.334 0.00 0.00 H+0 HETATM 106 H UNK 0 4.136 -1.280 1.750 0.00 0.00 H+0 HETATM 107 H UNK 0 4.722 0.318 2.257 0.00 0.00 H+0 HETATM 108 H UNK 0 3.749 1.494 0.517 0.00 0.00 H+0 HETATM 109 H UNK 0 2.502 0.500 1.286 0.00 0.00 H+0 HETATM 110 H UNK 0 3.785 -0.151 -1.441 0.00 0.00 H+0 HETATM 111 H UNK 0 1.422 0.441 -2.102 0.00 0.00 H+0 HETATM 112 H UNK 0 1.213 1.004 -0.430 0.00 0.00 H+0 HETATM 113 H UNK 0 3.247 3.868 -0.514 0.00 0.00 H+0 HETATM 114 H UNK 0 0.578 3.931 -1.907 0.00 0.00 H+0 HETATM 115 H UNK 0 0.657 6.262 -1.068 0.00 0.00 H+0 HETATM 116 H UNK 0 2.013 5.446 1.062 0.00 0.00 H+0 HETATM 117 H UNK 0 2.183 7.085 0.387 0.00 0.00 H+0 HETATM 118 H UNK 0 3.422 5.895 -0.046 0.00 0.00 H+0 HETATM 119 H UNK 0 2.173 6.792 -2.552 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.848 5.309 2.414 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.244 4.272 2.064 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.251 6.264 1.656 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.692 7.106 1.164 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.208 6.720 -0.977 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.670 5.818 -0.644 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.189 4.822 -1.533 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.925 1.478 -1.732 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.681 2.806 -2.852 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.501 4.021 -2.279 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.019 2.453 -1.614 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.237 4.865 -0.209 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.887 3.428 0.568 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.419 4.250 0.945 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.158 1.391 2.679 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.291 0.331 -0.180 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.298 1.569 0.198 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.541 -0.174 0.223 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.436 1.510 2.759 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.694 -0.278 2.646 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.912 0.871 2.711 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.579 0.204 1.076 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.360 5.306 1.284 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.606 4.733 0.155 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.200 2.504 3.150 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.201 3.901 3.689 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.249 -2.900 1.130 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.471 -1.391 -1.193 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.593 -3.527 -2.372 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.552 -5.230 -1.012 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.689 -4.643 -1.227 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.272 -2.732 -2.204 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.263 -5.118 -0.616 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.279 -6.399 -2.259 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.672 -4.908 -3.205 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.287 -5.889 -2.665 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.407 -6.990 1.225 0.00 0.00 H+0 HETATM 157 H UNK 0 0.135 -6.128 1.156 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.808 -8.450 -0.583 0.00 0.00 H+0 HETATM 159 H UNK 0 0.637 -8.241 0.467 0.00 0.00 H+0 HETATM 160 H UNK 0 1.615 -6.656 -1.066 0.00 0.00 H+0 HETATM 161 H UNK 0 0.861 -7.268 -3.260 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.947 -6.321 -2.505 0.00 0.00 H+0 HETATM 163 H UNK 0 2.398 -4.066 -2.393 0.00 0.00 H+0 HETATM 164 H UNK 0 1.611 -4.402 0.479 0.00 0.00 H+0 HETATM 165 H UNK 0 3.842 -3.421 0.760 0.00 0.00 H+0 HETATM 166 H UNK 0 4.727 -3.685 -1.808 0.00 0.00 H+0 HETATM 167 H UNK 0 3.433 -5.890 1.640 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 4 86 CONECT 3 2 87 88 89 CONECT 4 2 5 90 91 CONECT 5 4 6 92 93 CONECT 6 5 7 94 95 CONECT 7 6 8 96 97 CONECT 8 7 9 98 99 CONECT 9 8 10 100 101 CONECT 10 9 11 102 103 CONECT 11 10 12 104 105 CONECT 12 11 13 106 107 CONECT 13 12 14 108 109 CONECT 14 13 15 82 110 CONECT 15 14 16 111 112 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 113 CONECT 19 18 20 23 114 CONECT 20 19 21 22 115 CONECT 21 20 116 117 118 CONECT 22 20 119 CONECT 23 19 24 25 CONECT 24 23 CONECT 25 23 26 29 CONECT 26 25 27 120 121 CONECT 27 26 28 122 123 CONECT 28 27 29 124 125 CONECT 29 28 30 25 126 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 36 CONECT 33 32 34 127 128 CONECT 34 33 35 129 130 CONECT 35 34 36 131 132 CONECT 36 35 37 32 133 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 134 CONECT 40 39 41 48 135 CONECT 41 40 42 136 137 CONECT 42 41 43 138 139 CONECT 43 42 44 140 141 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 142 143 CONECT 47 45 144 145 CONECT 48 40 49 50 CONECT 49 48 CONECT 50 48 51 146 CONECT 51 50 52 57 147 CONECT 52 51 53 54 148 CONECT 53 52 149 CONECT 54 52 55 56 CONECT 55 54 CONECT 56 54 150 CONECT 57 51 58 59 CONECT 58 57 CONECT 59 57 60 151 CONECT 60 59 61 63 152 CONECT 61 60 62 153 154 CONECT 62 61 155 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 70 CONECT 66 65 67 156 157 CONECT 67 66 68 158 159 CONECT 68 67 69 70 160 CONECT 69 68 161 CONECT 70 68 71 65 162 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 163 CONECT 74 73 75 80 164 CONECT 75 74 76 77 165 CONECT 76 75 166 CONECT 77 75 78 79 CONECT 78 77 CONECT 79 77 167 CONECT 80 74 81 82 CONECT 81 80 CONECT 82 80 14 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 3 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 11 CONECT 106 12 CONECT 107 12 CONECT 108 13 CONECT 109 13 CONECT 110 14 CONECT 111 15 CONECT 112 15 CONECT 113 18 CONECT 114 19 CONECT 115 20 CONECT 116 21 CONECT 117 21 CONECT 118 21 CONECT 119 22 CONECT 120 26 CONECT 121 26 CONECT 122 27 CONECT 123 27 CONECT 124 28 CONECT 125 28 CONECT 126 29 CONECT 127 33 CONECT 128 33 CONECT 129 34 CONECT 130 34 CONECT 131 35 CONECT 132 35 CONECT 133 36 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 41 CONECT 138 42 CONECT 139 42 CONECT 140 43 CONECT 141 43 CONECT 142 46 CONECT 143 46 CONECT 144 47 CONECT 145 47 CONECT 146 50 CONECT 147 51 CONECT 148 52 CONECT 149 53 CONECT 150 56 CONECT 151 59 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 62 CONECT 156 66 CONECT 157 66 CONECT 158 67 CONECT 159 67 CONECT 160 68 CONECT 161 69 CONECT 162 70 CONECT 163 73 CONECT 164 74 CONECT 165 75 CONECT 166 76 CONECT 167 79 MASTER 0 0 0 0 0 0 0 0 167 0 340 0 END SMILES for NP0004046 (Tripropeptin D)[H]OC(=O)[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]2([H])O[H] INCHI for NP0004046 (Tripropeptin D)InChI=1S/C52H85N11O19/c1-27(2)15-10-8-6-4-5-7-9-11-16-29-25-35(67)58-36(28(3)65)48(76)62-23-14-19-33(62)47(75)61-22-13-18-32(61)43(71)56-30(17-12-21-55-52(53)54)42(70)59-37(40(68)49(77)78)44(72)57-31(26-64)46(74)63-24-20-34(66)39(63)45(73)60-38(51(81)82-29)41(69)50(79)80/h27-34,36-41,64-66,68-69H,4-26H2,1-3H3,(H,56,71)(H,57,72)(H,58,67)(H,59,70)(H,60,73)(H,77,78)(H,79,80)(H4,53,54,55)/t28-,29-,30-,31+,32+,33-,34-,36-,37-,38+,39-,40-,41+/m1/s1 3D Structure for NP0004046 (Tripropeptin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C52H85N11O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1168.3100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1167.60232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(1R,7S,10R,13R,16S,21R,22R,25S,28R,32R)-25-[(S)-carboxy(hydroxy)methyl]-10-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(11-methyldodecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octaazatetracyclo[32.3.0.0^{3,7}.0^{18,22}]heptatriacontan-13-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (R)-[(1R,7S,10R,13R,16S,21R,22R,25S,28R,32R)-25-[(S)-carboxy(hydroxy)methyl]-10-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(11-methyldodecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octaazatetracyclo[32.3.0.0^{3,7}.0^{18,22}]heptatriacontan-13-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCCCCCCCCC1CC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)N2CCC(O)C2C(=O)NC(C(O)C(O)=O)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H85N11O19/c1-27(2)15-10-8-6-4-5-7-9-11-16-29-25-35(67)58-36(28(3)65)48(76)62-23-14-19-33(62)47(75)61-22-13-18-32(61)43(71)56-30(17-12-21-55-52(53)54)42(70)59-37(40(68)49(77)78)44(72)57-31(26-64)46(74)63-24-20-34(66)39(63)45(73)60-38(51(81)82-29)41(69)50(79)80/h27-34,36-41,64-66,68-69H,4-26H2,1-3H3,(H,56,71)(H,57,72)(H,58,67)(H,59,70)(H,60,73)(H,77,78)(H,79,80)(H4,53,54,55) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DETFTHHTKCLOGR-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA016970 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8052550 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9876872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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