Showing NP-Card for Sch-217048 (NP0007855)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:25:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:58:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007855 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sch-217048 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sch-217048 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Sch-217048 is found in Unknown-fungus sp. Based on a literature review very few articles have been published on Sch-217048. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007855 (Sch-217048)
Mrv1652307012119533D
169172 0 0 0 0 999 V2000
6.6097 -0.5375 -3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 -1.6807 -2.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0891 -1.8547 -1.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8825 -3.0972 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 -2.0135 -0.6800 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8201 -0.9356 -0.9531 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 0.1867 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 0.1338 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 1.4798 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4301 1.5028 0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9255 0.7122 1.4974 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4323 0.8198 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1528 0.2103 2.6505 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0303 1.4943 0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 2.1153 1.1837 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 1.2717 2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 3.4529 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 4.1782 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 4.1693 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6818 5.3108 -0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7416 5.9598 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9458 5.0110 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 4.6773 0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 6.0373 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 3.9383 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 4.0018 2.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 3.1121 0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3812 3.6891 -1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 4.2851 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 3.8216 -2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 5.3329 -0.8334 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5853 6.2253 0.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7428 7.1964 0.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8283 6.1981 0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4532 4.9578 0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0198 3.6804 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 3.1544 1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 2.8344 -0.8170 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1275 2.8009 -0.5477 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7702 4.1329 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2345 4.6908 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8589 5.9252 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0398 6.6487 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5968 6.1312 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9776 4.8994 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 1.5480 -0.9866 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 0.2550 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 -0.4737 -1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1815 -0.4627 0.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6216 -0.7318 -0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3441 -1.4752 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4371 -1.4551 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 -1.5401 0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 -2.6938 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 -3.0643 2.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 -3.8525 0.6856 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4691 -5.0321 0.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4828 -4.7752 -0.7342 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2236 -6.0594 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8385 -6.5559 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1915 -6.6430 -2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 -4.3283 1.5755 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 -5.2458 2.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -4.0230 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 -3.6567 2.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3258 -4.0861 0.3260 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0190 -5.4537 -0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6365 -6.3672 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 -6.1757 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 -3.0940 0.3106 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 -3.0469 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 -2.5601 -1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -3.4365 0.5177 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2282 -4.1513 1.8065 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8794 -5.4661 1.9298 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4947 -6.0776 0.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1434 -5.4718 -0.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2210 -4.0227 -0.4292 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1626 -3.3196 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 -3.7890 -2.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7838 -0.9469 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3009 -0.0726 -4.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2823 0.2738 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1778 -2.5824 -3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4195 -1.4572 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6197 -1.0207 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7735 -2.8711 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2701 -3.7966 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -2.2262 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 -1.0382 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8334 2.2104 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9773 1.2609 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7924 2.5680 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5743 1.1096 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6807 -0.3520 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7439 -0.6322 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 0.6329 3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 1.1357 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 0.2678 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 1.7352 3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 3.4922 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 6.1466 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 5.5644 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 5.5870 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 7.0508 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 4.7026 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 5.9858 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 4.3275 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 6.2006 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 6.7863 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 6.2190 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 2.7136 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 2.1721 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4487 3.6253 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4269 5.7212 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4587 7.7914 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 6.0340 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 6.6514 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 3.3663 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3326 2.4190 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 2.1995 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 4.1583 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5213 7.6105 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7238 6.6698 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6315 4.4993 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0001 1.6055 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 0.3060 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1455 0.2804 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8495 -1.1104 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4083 -1.1003 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2931 -2.5492 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7683 -0.3781 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3340 -2.0482 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7542 -1.7817 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8951 -0.4460 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 -3.5500 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6536 -6.6145 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -7.3528 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3077 -2.1510 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6165 -3.5028 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 -4.2276 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 -5.4311 2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 -6.1957 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1641 -7.1570 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1790 -5.7562 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 -5.8259 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0007855 (Sch-217048)
RDKit 3D
169172 0 0 0 0 0 0 0 0999 V2000
6.6097 -0.5375 -3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 -1.6807 -2.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0891 -1.8547 -1.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8825 -3.0972 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 -2.0135 -0.6800 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8201 -0.9356 -0.9531 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 0.1867 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 0.1338 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 1.4798 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4301 1.5028 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 0.7122 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4323 0.8198 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1528 0.2103 2.6505 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0303 1.4943 0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 2.1153 1.1837 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 1.2717 2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 3.4529 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 4.1782 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 4.1693 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6818 5.3108 -0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7416 5.9598 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9458 5.0110 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 4.6773 0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 6.0373 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 3.9383 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 4.0018 2.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 3.1121 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3812 3.6891 -1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 4.2851 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7428 7.1964 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8283 6.1981 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0208 3.1544 1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0007855 (Sch-217048)
Mrv1652307012119533D
169172 0 0 0 0 999 V2000
6.6097 -0.5375 -3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 -1.6807 -2.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.9741 1.4798 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4301 1.5028 0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9255 0.7122 1.4974 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4323 0.8198 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1528 0.2103 2.6505 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.2367 2.1153 1.1837 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 1.2717 2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 3.4529 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 4.1782 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 4.1693 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6818 5.3108 -0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7416 5.9598 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9950 6.0373 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8549 1.1357 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 90 1 0 0 0 0
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6 92 1 0 0 0 0
9 93 1 6 0 0 0
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16100 1 0 0 0 0
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16102 1 0 0 0 0
19103 1 6 0 0 0
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21107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
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27114 1 0 0 0 0
27115 1 0 0 0 0
28116 1 0 0 0 0
31117 1 6 0 0 0
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33120 1 0 0 0 0
33121 1 0 0 0 0
34122 1 0 0 0 0
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38124 1 6 0 0 0
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78168 1 0 0 0 0
78169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007855
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(OC1=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H88N10O14/c1-12-34(7)46-55(78)67-28-18-17-22-40(67)51(74)61-45(32(3)4)54(77)64(10)41(25-27-44(70)71)57(80)81-48(35(8)13-2)52(75)60-37(30-36-20-15-14-16-21-36)53(76)66-29-19-23-39(66)49(72)59-31-43(69)65(11)47(33(5)6)56(79)63(9)38(50(73)62-46)24-26-42(58)68/h14-16,20-21,32-35,37-41,45-48H,12-13,17-19,22-31H2,1-11H3,(H2,58,68)(H,59,72)(H,60,75)(H,61,74)(H,62,73)(H,70,71)/t34-,35+,37-,38-,39-,40+,41-,45-,46+,47-,48+/m0/s1
> <INCHI_KEY>
DJDJISZVDIETFI-UHFFFAOYSA-N
> <FORMULA>
C57H88N10O14
> <MOLECULAR_WEIGHT>
1137.387
> <EXACT_MASS>
1136.648147554
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
121.8156081118013
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9S,15S,21S,24R,27S,30S,33R)-21-benzyl-24-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-6-(2-carbamoylethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-bis(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonaazatricyclo[31.4.0.0^{15,19}]heptatriacontan-27-yl]propanoic acid
> <ALOGPS_LOGP>
2.47
> <JCHEM_LOGP>
1.038334965000002
> <ALOGPS_LOGS>
-4.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.695465802059672
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.132147668696325
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5719128373588198
> <JCHEM_POLAR_SURFACE_AREA>
324.63999999999993
> <JCHEM_REFRACTIVITY>
294.4060000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,15S,21S,24R,27S,30S,33R)-21-benzyl-24-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-6-(2-carbamoylethyl)-9,30-diisopropyl-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-25-oxa-1,4,7,10,13,19,22,28,31-nonaazatricyclo[31.4.0.0^{15,19}]heptatriacontan-27-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007855 (Sch-217048)
RDKit 3D
169172 0 0 0 0 0 0 0 0999 V2000
6.6097 -0.5375 -3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 -1.6807 -2.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0891 -1.8547 -1.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8825 -3.0972 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 -2.0135 -0.6800 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8201 -0.9356 -0.9531 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 0.1867 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 0.1338 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 1.4798 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4301 1.5028 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 0.7122 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4323 0.8198 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1528 0.2103 2.6505 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0303 1.4943 0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 2.1153 1.1837 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 1.2717 2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 3.4529 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 4.1782 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 4.1693 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6818 5.3108 -0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7416 5.9598 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9458 5.0110 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 4.6773 0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 6.0373 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 3.9383 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 4.0018 2.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 3.1121 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3812 3.6891 -1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 4.2851 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 3.8216 -2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 5.3329 -0.8334 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5853 6.2253 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 7.1964 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8283 6.1981 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0198 3.6804 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9776 4.8994 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 1.5480 -0.9866 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 0.2550 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6216 -0.7318 -0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3441 -1.4752 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5780 -4.3283 1.5755 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 -5.2458 2.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -4.0230 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 -3.6567 2.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3258 -4.0861 0.3260 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0190 -5.4537 -0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6365 -6.3672 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 -6.1757 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 -3.0940 0.3106 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 -3.0469 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 -2.5601 -1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -3.4365 0.5177 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2282 -4.1513 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8794 -5.4661 1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4947 -6.0776 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1434 -5.4718 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2210 -4.0227 -0.4292 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1626 -3.3196 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 -3.7890 -2.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7838 -0.9469 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3009 -0.0726 -4.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2823 0.2738 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1778 -2.5824 -3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4195 -1.4572 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6197 -1.0207 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7735 -2.8711 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2387 -3.6736 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2701 -3.7966 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -2.2262 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 -1.0382 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8334 2.2104 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9773 1.2609 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7924 2.5680 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5743 1.1096 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6807 -0.3520 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7439 -0.6322 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 0.6329 3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 1.1357 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 0.2678 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 1.7352 3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 3.4922 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 6.1466 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 5.5644 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 5.5870 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 7.0508 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 4.7026 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 5.9858 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 4.3275 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 6.2006 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 6.7863 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 6.2190 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 2.7136 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 2.1721 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4487 3.6253 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 6.0709 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4269 5.7212 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7324 6.7016 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007855 (Sch-217048)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 6.610 -0.538 -3.311 0.00 0.00 C+0 HETATM 2 C UNK 0 7.296 -1.681 -2.653 0.00 0.00 C+0 HETATM 3 C UNK 0 7.089 -1.855 -1.206 0.00 0.00 C+0 HETATM 4 C UNK 0 7.883 -3.097 -0.789 0.00 0.00 C+0 HETATM 5 C UNK 0 5.706 -2.014 -0.680 0.00 0.00 C+0 HETATM 6 N UNK 0 4.820 -0.936 -0.953 0.00 0.00 N+0 HETATM 7 C UNK 0 4.354 0.187 -0.281 0.00 0.00 C+0 HETATM 8 O UNK 0 3.113 0.134 0.154 0.00 0.00 O+0 HETATM 9 C UNK 0 4.974 1.480 0.061 0.00 0.00 C+0 HETATM 10 C UNK 0 6.430 1.503 0.341 0.00 0.00 C+0 HETATM 11 C UNK 0 6.926 0.712 1.497 0.00 0.00 C+0 HETATM 12 C UNK 0 8.432 0.820 1.622 0.00 0.00 C+0 HETATM 13 N UNK 0 9.153 0.210 2.651 0.00 0.00 N+0 HETATM 14 O UNK 0 9.030 1.494 0.747 0.00 0.00 O+0 HETATM 15 N UNK 0 4.237 2.115 1.184 0.00 0.00 N+0 HETATM 16 C UNK 0 3.933 1.272 2.363 0.00 0.00 C+0 HETATM 17 C UNK 0 3.840 3.453 1.166 0.00 0.00 C+0 HETATM 18 O UNK 0 4.233 4.178 2.159 0.00 0.00 O+0 HETATM 19 C UNK 0 3.018 4.169 0.160 0.00 0.00 C+0 HETATM 20 C UNK 0 3.682 5.311 -0.512 0.00 0.00 C+0 HETATM 21 C UNK 0 2.742 5.960 -1.528 0.00 0.00 C+0 HETATM 22 C UNK 0 4.946 5.011 -1.247 0.00 0.00 C+0 HETATM 23 N UNK 0 1.858 4.677 0.925 0.00 0.00 N+0 HETATM 24 C UNK 0 1.995 6.037 1.445 0.00 0.00 C+0 HETATM 25 C UNK 0 0.707 3.938 1.184 0.00 0.00 C+0 HETATM 26 O UNK 0 0.281 4.002 2.404 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.076 3.112 0.276 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.381 3.689 -1.008 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.583 4.285 -1.437 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.042 3.822 -2.553 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.385 5.333 -0.833 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.585 6.225 0.144 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.743 7.196 0.447 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.828 6.198 0.778 0.00 0.00 C+0 HETATM 35 N UNK 0 -3.453 4.958 0.057 0.00 0.00 N+0 HETATM 36 C UNK 0 -4.020 3.680 0.228 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.021 3.154 1.399 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.641 2.834 -0.817 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.128 2.801 -0.548 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.770 4.133 -0.586 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.234 4.691 -1.770 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.859 5.925 -1.805 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.040 6.649 -0.638 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.597 6.131 0.537 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.978 4.899 0.545 0.00 0.00 C+0 HETATM 46 N UNK 0 -4.053 1.548 -0.987 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.563 0.255 -0.906 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.504 -0.474 -1.974 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.181 -0.463 0.237 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.622 -0.732 -0.078 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.344 -1.475 1.049 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.924 -1.239 -1.438 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.437 -1.455 -1.505 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.432 -1.540 0.612 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.398 -2.694 1.233 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.972 -3.064 2.334 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.597 -3.853 0.686 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.469 -5.032 0.327 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.483 -4.775 -0.734 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.224 -6.059 -0.934 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.838 -6.556 0.011 0.00 0.00 O+0 HETATM 62 O UNK 0 -6.191 -6.643 -2.174 0.00 0.00 O+0 HETATM 63 N UNK 0 -2.578 -4.328 1.575 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.980 -5.246 2.659 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.200 -4.023 1.532 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.638 -3.657 2.625 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.326 -4.086 0.326 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.019 -5.454 -0.149 0.00 0.00 C+0 HETATM 69 C UNK 0 0.637 -6.367 0.848 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.204 -6.176 -0.754 0.00 0.00 C+0 HETATM 71 N UNK 0 0.707 -3.094 0.311 0.00 0.00 N+0 HETATM 72 C UNK 0 2.022 -3.047 -0.110 0.00 0.00 C+0 HETATM 73 O UNK 0 2.221 -2.560 -1.300 0.00 0.00 O+0 HETATM 74 C UNK 0 3.305 -3.437 0.518 0.00 0.00 C+0 HETATM 75 C UNK 0 3.228 -4.151 1.807 0.00 0.00 C+0 HETATM 76 C UNK 0 3.879 -5.466 1.930 0.00 0.00 C+0 HETATM 77 C UNK 0 4.495 -6.078 0.735 0.00 0.00 C+0 HETATM 78 C UNK 0 4.143 -5.472 -0.593 0.00 0.00 C+0 HETATM 79 N UNK 0 4.221 -4.023 -0.429 0.00 0.00 N+0 HETATM 80 C UNK 0 5.163 -3.320 -1.201 0.00 0.00 C+0 HETATM 81 O UNK 0 5.548 -3.789 -2.329 0.00 0.00 O+0 HETATM 82 H UNK 0 5.784 -0.947 -3.936 0.00 0.00 H+0 HETATM 83 H UNK 0 7.301 -0.073 -4.044 0.00 0.00 H+0 HETATM 84 H UNK 0 6.282 0.274 -2.649 0.00 0.00 H+0 HETATM 85 H UNK 0 7.178 -2.582 -3.282 0.00 0.00 H+0 HETATM 86 H UNK 0 8.419 -1.457 -2.769 0.00 0.00 H+0 HETATM 87 H UNK 0 7.620 -1.021 -0.662 0.00 0.00 H+0 HETATM 88 H UNK 0 8.774 -2.871 -0.204 0.00 0.00 H+0 HETATM 89 H UNK 0 8.239 -3.674 -1.685 0.00 0.00 H+0 HETATM 90 H UNK 0 7.270 -3.797 -0.215 0.00 0.00 H+0 HETATM 91 H UNK 0 5.869 -2.226 0.424 0.00 0.00 H+0 HETATM 92 H UNK 0 4.387 -1.038 -1.956 0.00 0.00 H+0 HETATM 93 H UNK 0 4.833 2.210 -0.794 0.00 0.00 H+0 HETATM 94 H UNK 0 6.977 1.261 -0.609 0.00 0.00 H+0 HETATM 95 H UNK 0 6.792 2.568 0.541 0.00 0.00 H+0 HETATM 96 H UNK 0 6.574 1.110 2.481 0.00 0.00 H+0 HETATM 97 H UNK 0 6.681 -0.352 1.479 0.00 0.00 H+0 HETATM 98 H UNK 0 9.744 -0.632 2.510 0.00 0.00 H+0 HETATM 99 H UNK 0 9.090 0.633 3.622 0.00 0.00 H+0 HETATM 100 H UNK 0 2.855 1.136 2.504 0.00 0.00 H+0 HETATM 101 H UNK 0 4.385 0.268 2.234 0.00 0.00 H+0 HETATM 102 H UNK 0 4.404 1.735 3.248 0.00 0.00 H+0 HETATM 103 H UNK 0 2.590 3.492 -0.605 0.00 0.00 H+0 HETATM 104 H UNK 0 3.943 6.147 0.205 0.00 0.00 H+0 HETATM 105 H UNK 0 1.726 5.564 -1.335 0.00 0.00 H+0 HETATM 106 H UNK 0 2.995 5.587 -2.557 0.00 0.00 H+0 HETATM 107 H UNK 0 2.761 7.051 -1.469 0.00 0.00 H+0 HETATM 108 H UNK 0 5.775 4.703 -0.582 0.00 0.00 H+0 HETATM 109 H UNK 0 5.278 5.986 -1.708 0.00 0.00 H+0 HETATM 110 H UNK 0 4.811 4.327 -2.106 0.00 0.00 H+0 HETATM 111 H UNK 0 2.969 6.201 1.945 0.00 0.00 H+0 HETATM 112 H UNK 0 1.733 6.786 0.681 0.00 0.00 H+0 HETATM 113 H UNK 0 1.241 6.219 2.274 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.981 2.714 0.787 0.00 0.00 H+0 HETATM 115 H UNK 0 0.545 2.172 0.104 0.00 0.00 H+0 HETATM 116 H UNK 0 0.449 3.625 -1.693 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.766 6.071 -1.598 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.427 5.721 1.111 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.732 6.702 -0.316 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.947 7.799 -0.443 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.459 7.791 1.340 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.809 6.034 1.866 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.755 6.651 0.442 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.585 3.366 -1.829 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.333 2.419 0.494 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.608 2.200 -1.336 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.105 4.158 -2.680 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.233 6.383 -2.718 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.521 7.611 -0.626 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.724 6.670 1.465 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.632 4.499 1.485 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.000 1.605 -1.242 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.222 0.306 1.077 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.146 0.280 -0.038 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.849 -1.110 1.981 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.408 -1.100 1.157 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.293 -2.549 0.987 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.768 -0.378 -2.170 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.334 -2.048 -1.830 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.754 -1.782 -2.498 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.793 -2.107 -0.705 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.895 -0.446 -1.309 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.097 -3.550 -0.263 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.061 -5.237 1.282 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.898 -5.957 0.181 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.183 -3.967 -0.464 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.942 -4.494 -1.663 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.010 -7.624 -2.348 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.008 -5.030 2.992 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.820 -6.298 2.399 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.345 -5.045 3.569 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.100 -3.718 -0.492 0.00 0.00 H+0 HETATM 153 H UNK 0 0.695 -5.341 -1.046 0.00 0.00 H+0 HETATM 154 H UNK 0 0.539 -5.922 1.859 0.00 0.00 H+0 HETATM 155 H UNK 0 1.654 -6.614 0.552 0.00 0.00 H+0 HETATM 156 H UNK 0 0.079 -7.353 0.812 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.903 -6.793 -1.637 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.952 -5.463 -1.130 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.691 -6.851 -0.007 0.00 0.00 H+0 HETATM 160 H UNK 0 0.308 -2.151 0.716 0.00 0.00 H+0 HETATM 161 H UNK 0 3.797 -2.429 0.766 0.00 0.00 H+0 HETATM 162 H UNK 0 3.616 -3.503 2.659 0.00 0.00 H+0 HETATM 163 H UNK 0 2.132 -4.228 2.074 0.00 0.00 H+0 HETATM 164 H UNK 0 4.678 -5.431 2.724 0.00 0.00 H+0 HETATM 165 H UNK 0 3.133 -6.196 2.369 0.00 0.00 H+0 HETATM 166 H UNK 0 4.164 -7.157 0.671 0.00 0.00 H+0 HETATM 167 H UNK 0 5.607 -6.151 0.793 0.00 0.00 H+0 HETATM 168 H UNK 0 3.179 -5.756 -1.008 0.00 0.00 H+0 HETATM 169 H UNK 0 4.921 -5.826 -1.312 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 5 87 CONECT 4 3 88 89 90 CONECT 5 3 6 80 91 CONECT 6 5 7 92 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 14 CONECT 13 12 98 99 CONECT 14 12 CONECT 15 9 16 17 CONECT 16 15 100 101 102 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 23 103 CONECT 20 19 21 22 104 CONECT 21 20 105 106 107 CONECT 22 20 108 109 110 CONECT 23 19 24 25 CONECT 24 23 111 112 113 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 114 115 CONECT 28 27 29 116 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 35 117 CONECT 32 31 33 118 119 CONECT 33 32 34 120 121 CONECT 34 33 35 122 123 CONECT 35 34 36 31 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 46 124 CONECT 39 38 40 125 126 CONECT 40 39 41 45 CONECT 41 40 42 127 CONECT 42 41 43 128 CONECT 43 42 44 129 CONECT 44 43 45 130 CONECT 45 44 40 131 CONECT 46 38 47 132 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 133 CONECT 50 49 51 52 134 CONECT 51 50 135 136 137 CONECT 52 50 53 138 139 CONECT 53 52 140 141 142 CONECT 54 49 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 63 143 CONECT 58 57 59 144 145 CONECT 59 58 60 146 147 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 148 CONECT 63 57 64 65 CONECT 64 63 149 150 151 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 68 71 152 CONECT 68 67 69 70 153 CONECT 69 68 154 155 156 CONECT 70 68 157 158 159 CONECT 71 67 72 160 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 79 161 CONECT 75 74 76 162 163 CONECT 76 75 77 164 165 CONECT 77 76 78 166 167 CONECT 78 77 79 168 169 CONECT 79 78 80 74 CONECT 80 79 81 5 CONECT 81 80 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 6 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 13 CONECT 99 13 CONECT 100 16 CONECT 101 16 CONECT 102 16 CONECT 103 19 CONECT 104 20 CONECT 105 21 CONECT 106 21 CONECT 107 21 CONECT 108 22 CONECT 109 22 CONECT 110 22 CONECT 111 24 CONECT 112 24 CONECT 113 24 CONECT 114 27 CONECT 115 27 CONECT 116 28 CONECT 117 31 CONECT 118 32 CONECT 119 32 CONECT 120 33 CONECT 121 33 CONECT 122 34 CONECT 123 34 CONECT 124 38 CONECT 125 39 CONECT 126 39 CONECT 127 41 CONECT 128 42 CONECT 129 43 CONECT 130 44 CONECT 131 45 CONECT 132 46 CONECT 133 49 CONECT 134 50 CONECT 135 51 CONECT 136 51 CONECT 137 51 CONECT 138 52 CONECT 139 52 CONECT 140 53 CONECT 141 53 CONECT 142 53 CONECT 143 57 CONECT 144 58 CONECT 145 58 CONECT 146 59 CONECT 147 59 CONECT 148 62 CONECT 149 64 CONECT 150 64 CONECT 151 64 CONECT 152 67 CONECT 153 68 CONECT 154 69 CONECT 155 69 CONECT 156 69 CONECT 157 70 CONECT 158 70 CONECT 159 70 CONECT 160 71 CONECT 161 74 CONECT 162 75 CONECT 163 75 CONECT 164 76 CONECT 165 76 CONECT 166 77 CONECT 167 77 CONECT 168 78 CONECT 169 78 MASTER 0 0 0 0 0 0 0 0 169 0 344 0 END SMILES for NP0007855 (Sch-217048)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(OC1=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0007855 (Sch-217048)InChI=1S/C57H88N10O14/c1-12-34(7)46-55(78)67-28-18-17-22-40(67)51(74)61-45(32(3)4)54(77)64(10)41(25-27-44(70)71)57(80)81-48(35(8)13-2)52(75)60-37(30-36-20-15-14-16-21-36)53(76)66-29-19-23-39(66)49(72)59-31-43(69)65(11)47(33(5)6)56(79)63(9)38(50(73)62-46)24-26-42(58)68/h14-16,20-21,32-35,37-41,45-48H,12-13,17-19,22-31H2,1-11H3,(H2,58,68)(H,59,72)(H,60,75)(H,61,74)(H,62,73)(H,70,71)/t34-,35+,37-,38-,39-,40+,41-,45-,46+,47-,48+/m0/s1 3D Structure for NP0007855 (Sch-217048) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H88N10O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1137.3870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1136.64815 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9S,15S,21S,24R,27S,30S,33R)-21-benzyl-24-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-6-(2-carbamoylethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-bis(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonaazatricyclo[31.4.0.0^{15,19}]heptatriacontan-27-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9S,15S,21S,24R,27S,30S,33R)-21-benzyl-24-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-6-(2-carbamoylethyl)-9,30-diisopropyl-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-25-oxa-1,4,7,10,13,19,22,28,31-nonaazatricyclo[31.4.0.0^{15,19}]heptatriacontan-27-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CCC(N)=O)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(OC(=O)C(CCC(O)=O)N(C)C(=O)C(NC(=O)C2CCCCN2C1=O)C(C)C)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H88N10O14/c1-12-34(7)46-55(78)67-28-18-17-22-40(67)51(74)61-45(32(3)4)54(77)64(10)41(25-27-44(70)71)57(80)81-48(35(8)13-2)52(75)60-37(30-36-20-15-14-16-21-36)53(76)66-29-19-23-39(66)49(72)59-31-43(69)65(11)47(33(5)6)56(79)63(9)38(50(73)62-46)24-26-42(58)68/h14-16,20-21,32-35,37-41,45-48H,12-13,17-19,22-31H2,1-11H3,(H2,58,68)(H,59,72)(H,60,75)(H,61,74)(H,62,73)(H,70,71) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DJDJISZVDIETFI-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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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016864 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 23550657 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44715360 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
