Showing NP-Card for Silalthride (NP0020791)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:09:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Silalthride | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Silalthride is found in Photorhabdus and Photorhabdus laumondii. Based on a literature review very few articles have been published on (2S)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R,3R)-2-{[(2R)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2R,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}hexanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020791 (Silalthride)
Mrv1652307042107533D
166166 0 0 0 0 999 V2000
3.5463 -5.2859 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 -4.0610 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3905 -4.3569 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -3.9641 0.9279 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8855 -2.8485 1.7375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4477 -2.7660 1.9226 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 -1.6127 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 -0.5402 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -1.6375 1.9584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3042 -0.2944 1.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 -0.2500 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5264 -1.3589 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 0.9932 -0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8726 1.9200 -0.7347 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7744 2.5067 0.0752 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2398 3.3474 1.2346 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0478 4.5431 0.7992 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2100 5.3991 -0.0456 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.8156 0.5969 -1.0556 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 0.4576 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 0.6711 0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2850 0.0949 -1.5352 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5184 1.1986 -2.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8511 2.4895 -1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1717 2.8316 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8405 -0.1642 1.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
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-12.1642 0.2853 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5119 -2.3009 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0659 -3.4060 -1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7399 -2.2096 -2.3197 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2637 -0.8760 -2.1108 N 0 0 1 0 0 0 0 0 0 0 0 0
-13.7281 -3.3033 -1.9564 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9564 -3.1456 -2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1847 -4.5615 -2.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -1.8695 3.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0665 -3.3063 3.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 -0.9794 4.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 -1.5639 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -0.7558 2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5038 -1.0288 0.8110 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 0.3144 1.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0826 1.2223 0.3299 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8782 0.9188 -1.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0302 0.9453 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 1.9067 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 0.5587 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9038 1.2485 -0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3073 -0.0480 1.8502 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7544 0.0588 1.9143 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2366 -0.9869 2.8523 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6634 -1.1487 3.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2991 0.0111 3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5497 1.0008 4.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6313 0.0628 4.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3601 -0.0229 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7245 -0.3414 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7463 0.2937 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3634 0.2757 -0.9734 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4771 1.2717 -1.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2153 1.4215 -2.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3514 2.4441 -2.1321 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8506 3.7897 -1.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9951 4.6963 -1.6153 N 0 0 2 0 0 0 0 0 0 0 0 0
11.9112 -1.0901 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8572 -2.0093 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5018 -1.4037 -2.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0281 -4.9221 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4880 -4.0412 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -3.1771 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2558 -2.4163 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3738 1.4246 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 1.2974 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3779 2.7106 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 1.8331 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 3.2530 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 3.7789 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 2.7908 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2721 5.1510 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9977 4.3170 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 5.4399 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 6.3597 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 0.4135 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0390 -0.8048 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5540 1.2487 -3.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2627 0.8170 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8133 3.1531 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4222 5.2779 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 5.9069 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0030 2.1654 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5008 0.4646 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5693 -2.1491 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7734 -0.3107 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5449 0.9281 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6040 0.6479 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7269 -1.2636 3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1029 -2.1198 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9149 -1.9030 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7251 -0.5732 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0048 1.1055 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8099 0.7771 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.8634 -4.9934 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 -1.6165 3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8983 -3.5850 4.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 -3.5671 4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0865 -0.1013 4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 -1.5967 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 0.5173 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 1.3025 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 2.2797 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 -0.1144 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6069 0.8816 -3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 0.1012 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5767 1.9000 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 2.8280 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 2.0771 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 1.4641 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8655 -0.6434 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9824 1.0831 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6771 -0.8120 3.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7854 -2.0054 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7446 -2.0136 3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2282 -1.4621 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3682 0.2391 3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3829 0.5728 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5894 0.4613 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1955 1.1118 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0244 2.2818 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7026 0.4761 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5787 1.8380 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0356 2.0499 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8561 2.4952 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.1068 4.2129 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6403 5.6066 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 24 1 0 0 0 0
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6 88 1 0 0 0 0
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10 90 1 0 0 0 0
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74165 1 0 0 0 0
77166 1 0 0 0 0
M END
3D MOL for NP0020791 (Silalthride)
RDKit 3D
166166 0 0 0 0 0 0 0 0999 V2000
3.5463 -5.2859 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 -4.0610 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3905 -4.3569 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -3.9641 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 -2.8485 1.7375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4477 -2.7660 1.9226 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 -1.6127 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 -0.5402 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -1.6375 1.9584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3042 -0.2944 1.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 -0.2500 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5264 -1.3589 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 0.9932 -0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8726 1.9200 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 2.5067 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 3.3474 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 4.5431 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 5.3991 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 0.5969 -1.0556 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 0.4576 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 0.6711 0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2850 0.0949 -1.5352 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5184 1.1986 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8511 2.4895 -1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8813 3.3815 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2229 4.6069 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5346 4.9408 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5158 4.0556 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1717 2.8316 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4447 -0.0585 -0.7019 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4982 -0.9040 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4809 -1.5251 -2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7137 -1.1143 -0.2121 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7000 -0.1114 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8405 -0.1642 1.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9193 -1.4576 2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1642 0.2853 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5119 -2.3009 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0020791 (Silalthride)
Mrv1652307042107533D
166166 0 0 0 0 999 V2000
3.5463 -5.2859 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 -4.0610 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.8855 -2.8485 1.7375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4477 -2.7660 1.9226 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 -1.6127 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.2862 -0.9813 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9797 -3.2962 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4698 -4.0960 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7349 -2.6823 -3.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7300 -2.5159 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8634 -4.9934 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 -1.6165 3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8983 -3.5850 4.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 -3.5671 4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 -4.0275 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 -0.1013 4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 -1.5967 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 0.5173 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 1.3025 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 2.2797 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 -0.1144 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6069 0.8816 -3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 0.1012 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5767 1.9000 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 2.8280 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 2.0771 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 1.4641 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8655 -0.6434 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9824 1.0831 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6771 -0.8120 3.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7854 -2.0054 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7446 -2.0136 3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2282 -1.4621 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3682 0.2391 3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3829 0.5728 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5894 0.4613 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1955 1.1118 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0244 2.2818 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7026 0.4761 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5787 1.8380 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0356 2.0499 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8561 2.4952 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3929 3.7571 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1068 4.2129 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6403 5.6066 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5244 4.7468 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3953 -1.8794 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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 1 0 0 0 0
17 18 1 0 0 0 0
13 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
22 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
33 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
9 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
5 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
52 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
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
60 66 1 0 0 0 0
66 67 2 0 0 0 0
66 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 1 0 0 0 0
69 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
29 24 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 6 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 1 0 0 0
6 88 1 0 0 0 0
9 89 1 6 0 0 0
10 90 1 0 0 0 0
13 91 1 1 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 0 0 0 0
16 97 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 0 0 0 0
22103 1 6 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
25106 1 0 0 0 0
26107 1 0 0 0 0
27108 1 0 0 0 0
28109 1 0 0 0 0
29110 1 0 0 0 0
30111 1 0 0 0 0
33112 1 1 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 1 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
37119 1 0 0 0 0
37120 1 0 0 0 0
37121 1 0 0 0 0
38122 1 0 0 0 0
41123 1 6 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
43126 1 1 0 0 0
44127 1 0 0 0 0
44128 1 0 0 0 0
44129 1 0 0 0 0
45130 1 0 0 0 0
46131 1 6 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
47134 1 0 0 0 0
48135 1 0 0 0 0
51136 1 0 0 0 0
52137 1 1 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 1 0 0 0
55141 1 0 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
56144 1 0 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
59147 1 0 0 0 0
60148 1 1 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
65153 1 0 0 0 0
68154 1 0 0 0 0
69155 1 6 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
74164 1 0 0 0 0
74165 1 0 0 0 0
77166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020791
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H89N11O14/c1-28(2)24-37(46(70)57-35(20-21-41(66)67)44(68)58-36(52(76)77)19-13-15-23-54)59-48(72)39(26-30(5)6)62-51(75)43(32(8)65)63-45(69)34(18-12-14-22-53)56-49(73)40(27-33-16-10-9-11-17-33)60-47(71)38(25-29(3)4)61-50(74)42(55)31(7)64/h9-11,16-17,28-32,34-40,42-43,64-65H,12-15,18-27,53-55H2,1-8H3,(H,56,73)(H,57,70)(H,58,68)(H,59,72)(H,60,71)(H,61,74)(H,62,75)(H,63,69)(H,66,67)(H,76,77)/t31-,32-,34-,35+,36+,37-,38-,39+,40+,42-,43-/m1/s1
> <INCHI_KEY>
AAIQEFZBXJTIQR-NYDWXMBXSA-N
> <FORMULA>
C52H89N11O14
> <MOLECULAR_WEIGHT>
1092.347
> <EXACT_MASS>
1091.65904659
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
119.41275541029054
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-6-amino-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]-3-phenylpropanamido]hexanamido]-3-hydroxybutanamido]-4-methylpentanamido}-4-methylpentanamido]-4-carboxybutanamido]hexanoic acid
> <ALOGPS_LOGP>
-3.50
> <JCHEM_LOGP>
-5.920633644272369
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.805492966690288
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.133503188994154
> <JCHEM_PKA_STRONGEST_BASIC>
10.492924377874433
> <JCHEM_POLAR_SURFACE_AREA>
425.9199999999999
> <JCHEM_REFRACTIVITY>
281.8561000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-6-amino-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]-3-phenylpropanamido]hexanamido]-3-hydroxybutanamido]-4-methylpentanamido}-4-methylpentanamido]-4-carboxybutanamido]hexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020791 (Silalthride)
RDKit 3D
166166 0 0 0 0 0 0 0 0999 V2000
3.5463 -5.2859 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 -4.0610 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3905 -4.3569 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -3.9641 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 -2.8485 1.7375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4477 -2.7660 1.9226 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 -1.6127 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 -0.5402 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -1.6375 1.9584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3042 -0.2944 1.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 -0.2500 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5264 -1.3589 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 0.9932 -0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8726 1.9200 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 2.5067 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 3.3474 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 4.5431 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 5.3991 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 0.5969 -1.0556 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 0.4576 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 0.6711 0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2850 0.0949 -1.5352 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5184 1.1986 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8511 2.4895 -1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8813 3.3815 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2229 4.6069 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5346 4.9408 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5158 4.0556 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1717 2.8316 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4447 -0.0585 -0.7019 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4982 -0.9040 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4809 -1.5251 -2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7137 -1.1143 -0.2121 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7000 -0.1114 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8405 -0.1642 1.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9193 -1.4576 2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1642 0.2853 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8733 -1.1136 -1.0387 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.5119 -2.3009 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0659 -3.4060 -1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7399 -2.2096 -2.3197 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2637 -0.8760 -2.1108 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7281 -3.3033 -1.9564 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9564 -3.1456 -2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1847 -4.5615 -2.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -1.8695 3.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0665 -3.3063 3.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 -0.9794 4.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 -1.5639 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -0.7558 2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5038 -1.0288 0.8110 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 0.3144 1.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0826 1.2223 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 0.9188 -1.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0302 0.9453 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 1.9067 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 0.5587 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9038 1.2485 -0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3073 -0.0480 1.8502 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7544 0.0588 1.9143 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2366 -0.9869 2.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6634 -1.1487 3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2991 0.0111 3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5497 1.0008 4.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6313 0.0628 4.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3601 -0.0229 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7245 -0.3414 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7463 0.2937 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3634 0.2757 -0.9734 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4771 1.2717 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2153 1.4215 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3514 2.4441 -2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8506 3.7897 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9951 4.6963 -1.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9112 -1.0901 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8572 -2.0093 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5018 -1.4037 -2.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8752 -5.9978 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 -5.7378 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4640 -4.9181 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1033 -3.2078 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1227 -5.0515 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 -4.9085 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7851 -3.4380 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -4.9221 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4880 -4.0412 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -3.1771 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -3.6571 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 -2.4163 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 0.5569 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 1.4246 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 1.2974 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3779 2.7106 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 1.8331 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 3.2530 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 3.7789 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 2.7908 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2721 5.1510 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9977 4.3170 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 5.4399 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 6.3597 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 0.4135 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0390 -0.8048 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5540 1.2487 -3.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2627 0.8170 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8133 3.1531 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4222 5.2779 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 5.9069 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5444 4.3535 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0030 2.1654 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5008 0.4646 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5693 -2.1491 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7734 -0.3107 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5449 0.9281 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6040 0.6479 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7269 -1.2636 3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1029 -2.1198 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9149 -1.9030 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7251 -0.5732 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0048 1.1055 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8099 0.7771 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2599 -0.1679 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5254 -2.3242 -3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2094 -0.3549 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2862 -0.9813 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9797 -3.2962 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4698 -4.0960 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7349 -2.6823 -3.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7300 -2.5159 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3024 -1.6165 3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020791 (Silalthride)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.546 -5.286 -1.117 0.00 0.00 C+0 HETATM 2 C UNK 0 2.888 -4.061 -0.481 0.00 0.00 C+0 HETATM 3 C UNK 0 1.391 -4.357 -0.528 0.00 0.00 C+0 HETATM 4 C UNK 0 3.378 -3.964 0.928 0.00 0.00 C+0 HETATM 5 C UNK 0 2.886 -2.849 1.738 0.00 0.00 C+0 HETATM 6 N UNK 0 1.448 -2.766 1.923 0.00 0.00 N+0 HETATM 7 C UNK 0 0.661 -1.613 1.742 0.00 0.00 C+0 HETATM 8 O UNK 0 1.179 -0.540 1.391 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.798 -1.638 1.958 0.00 0.00 C+0 HETATM 10 N UNK 0 -1.304 -0.294 1.553 0.00 0.00 N+0 HETATM 11 C UNK 0 -2.207 -0.250 0.477 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.526 -1.359 -0.064 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.813 0.993 -0.063 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.873 1.920 -0.735 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.774 2.507 0.075 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.240 3.347 1.235 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.048 4.543 0.799 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.210 5.399 -0.046 0.00 0.00 N+0 HETATM 19 N UNK 0 -3.816 0.597 -1.056 0.00 0.00 N+0 HETATM 20 C UNK 0 -5.160 0.458 -0.660 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.416 0.671 0.575 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.285 0.095 -1.535 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.518 1.199 -2.587 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.851 2.490 -1.993 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.881 3.381 -1.631 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.223 4.607 -1.060 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.535 4.941 -0.852 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.516 4.056 -1.212 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.172 2.832 -1.781 0.00 0.00 C+0 HETATM 30 N UNK 0 -7.445 -0.059 -0.702 0.00 0.00 N+0 HETATM 31 C UNK 0 -8.498 -0.904 -1.089 0.00 0.00 C+0 HETATM 32 O UNK 0 -8.481 -1.525 -2.175 0.00 0.00 O+0 HETATM 33 C UNK 0 -9.714 -1.114 -0.212 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.700 -0.111 0.862 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.841 -0.164 1.850 0.00 0.00 C+0 HETATM 36 C UNK 0 -10.919 -1.458 2.580 0.00 0.00 C+0 HETATM 37 C UNK 0 -12.164 0.285 1.252 0.00 0.00 C+0 HETATM 38 N UNK 0 -10.873 -1.114 -1.039 0.00 0.00 N+0 HETATM 39 C UNK 0 -11.512 -2.301 -1.472 0.00 0.00 C+0 HETATM 40 O UNK 0 -11.066 -3.406 -1.160 0.00 0.00 O+0 HETATM 41 C UNK 0 -12.740 -2.210 -2.320 0.00 0.00 C+0 HETATM 42 N UNK 0 -13.264 -0.876 -2.111 0.00 0.00 N+0 HETATM 43 C UNK 0 -13.728 -3.303 -1.956 0.00 0.00 C+0 HETATM 44 C UNK 0 -14.956 -3.146 -2.820 0.00 0.00 C+0 HETATM 45 O UNK 0 -13.185 -4.561 -2.197 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.167 -1.869 3.381 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.067 -3.306 3.770 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.619 -0.979 4.287 0.00 0.00 O+0 HETATM 49 C UNK 0 3.562 -1.564 1.693 0.00 0.00 C+0 HETATM 50 O UNK 0 3.228 -0.756 2.664 0.00 0.00 O+0 HETATM 51 N UNK 0 4.504 -1.029 0.811 0.00 0.00 N+0 HETATM 52 C UNK 0 5.020 0.314 1.078 0.00 0.00 C+0 HETATM 53 C UNK 0 4.083 1.222 0.330 0.00 0.00 C+0 HETATM 54 C UNK 0 3.878 0.919 -1.094 0.00 0.00 C+0 HETATM 55 C UNK 0 5.030 0.945 -2.015 0.00 0.00 C+0 HETATM 56 C UNK 0 2.778 1.907 -1.587 0.00 0.00 C+0 HETATM 57 C UNK 0 6.432 0.559 0.905 0.00 0.00 C+0 HETATM 58 O UNK 0 6.904 1.248 -0.011 0.00 0.00 O+0 HETATM 59 N UNK 0 7.307 -0.048 1.850 0.00 0.00 N+0 HETATM 60 C UNK 0 8.754 0.059 1.914 0.00 0.00 C+0 HETATM 61 C UNK 0 9.237 -0.987 2.852 0.00 0.00 C+0 HETATM 62 C UNK 0 10.663 -1.149 3.147 0.00 0.00 C+0 HETATM 63 C UNK 0 11.299 0.011 3.800 0.00 0.00 C+0 HETATM 64 O UNK 0 10.550 1.001 4.092 0.00 0.00 O+0 HETATM 65 O UNK 0 12.631 0.063 4.096 0.00 0.00 O+0 HETATM 66 C UNK 0 9.360 -0.023 0.535 0.00 0.00 C+0 HETATM 67 O UNK 0 8.725 -0.341 -0.474 0.00 0.00 O+0 HETATM 68 N UNK 0 10.746 0.294 0.367 0.00 0.00 N+0 HETATM 69 C UNK 0 11.363 0.276 -0.973 0.00 0.00 C+0 HETATM 70 C UNK 0 12.477 1.272 -1.004 0.00 0.00 C+0 HETATM 71 C UNK 0 13.215 1.422 -2.287 0.00 0.00 C+0 HETATM 72 C UNK 0 14.351 2.444 -2.132 0.00 0.00 C+0 HETATM 73 C UNK 0 13.851 3.790 -1.732 0.00 0.00 C+0 HETATM 74 N UNK 0 14.995 4.696 -1.615 0.00 0.00 N+0 HETATM 75 C UNK 0 11.911 -1.090 -1.201 0.00 0.00 C+0 HETATM 76 O UNK 0 11.857 -2.009 -0.319 0.00 0.00 O+0 HETATM 77 O UNK 0 12.502 -1.404 -2.401 0.00 0.00 O+0 HETATM 78 H UNK 0 3.875 -5.998 -0.340 0.00 0.00 H+0 HETATM 79 H UNK 0 2.848 -5.738 -1.860 0.00 0.00 H+0 HETATM 80 H UNK 0 4.464 -4.918 -1.631 0.00 0.00 H+0 HETATM 81 H UNK 0 3.103 -3.208 -1.120 0.00 0.00 H+0 HETATM 82 H UNK 0 1.123 -5.051 0.304 0.00 0.00 H+0 HETATM 83 H UNK 0 1.204 -4.909 -1.472 0.00 0.00 H+0 HETATM 84 H UNK 0 0.785 -3.438 -0.558 0.00 0.00 H+0 HETATM 85 H UNK 0 3.028 -4.922 1.434 0.00 0.00 H+0 HETATM 86 H UNK 0 4.488 -4.041 0.945 0.00 0.00 H+0 HETATM 87 H UNK 0 3.186 -3.177 2.859 0.00 0.00 H+0 HETATM 88 H UNK 0 0.982 -3.657 2.220 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.256 -2.416 1.347 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.012 0.557 2.043 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.374 1.425 0.802 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.350 1.297 -1.541 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.378 2.711 -1.335 0.00 0.00 H+0 HETATM 94 H UNK 0 0.013 1.833 0.397 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.251 3.253 -0.618 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.298 3.779 1.687 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.710 2.791 2.058 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.272 5.151 1.700 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.998 4.317 0.316 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.238 5.440 0.357 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.618 6.360 -0.121 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.568 0.414 -2.048 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.039 -0.805 -2.127 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.554 1.249 -3.162 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.263 0.817 -3.324 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.813 3.153 -1.784 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.422 5.278 -0.788 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.825 5.907 -0.399 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.544 4.354 -1.036 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.003 2.165 -2.049 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.501 0.465 0.183 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.569 -2.149 0.263 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.773 -0.311 1.489 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.545 0.928 0.492 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.604 0.648 2.613 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.727 -1.264 3.674 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.103 -2.120 2.189 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.915 -1.903 2.481 0.00 0.00 H+0 HETATM 119 H UNK 0 -12.725 -0.573 0.882 0.00 0.00 H+0 HETATM 120 H UNK 0 -12.005 1.105 0.510 0.00 0.00 H+0 HETATM 121 H UNK 0 -12.810 0.777 2.044 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.260 -0.168 -1.339 0.00 0.00 H+0 HETATM 123 H UNK 0 -12.525 -2.324 -3.403 0.00 0.00 H+0 HETATM 124 H UNK 0 -13.209 -0.355 -3.005 0.00 0.00 H+0 HETATM 125 H UNK 0 -14.286 -0.981 -1.859 0.00 0.00 H+0 HETATM 126 H UNK 0 -13.980 -3.296 -0.868 0.00 0.00 H+0 HETATM 127 H UNK 0 -15.470 -4.096 -3.056 0.00 0.00 H+0 HETATM 128 H UNK 0 -14.735 -2.682 -3.811 0.00 0.00 H+0 HETATM 129 H UNK 0 -15.730 -2.516 -2.314 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.863 -4.993 -1.367 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.302 -1.617 3.411 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.898 -3.585 4.507 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.136 -3.567 4.328 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.183 -4.027 2.946 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.087 -0.101 4.190 0.00 0.00 H+0 HETATM 136 H UNK 0 4.818 -1.597 -0.008 0.00 0.00 H+0 HETATM 137 H UNK 0 4.734 0.517 2.183 0.00 0.00 H+0 HETATM 138 H UNK 0 3.098 1.303 0.892 0.00 0.00 H+0 HETATM 139 H UNK 0 4.510 2.280 0.433 0.00 0.00 H+0 HETATM 140 H UNK 0 3.350 -0.114 -1.169 0.00 0.00 H+0 HETATM 141 H UNK 0 4.607 0.882 -3.119 0.00 0.00 H+0 HETATM 142 H UNK 0 5.738 0.101 -1.942 0.00 0.00 H+0 HETATM 143 H UNK 0 5.577 1.900 -2.084 0.00 0.00 H+0 HETATM 144 H UNK 0 3.316 2.828 -1.870 0.00 0.00 H+0 HETATM 145 H UNK 0 2.082 2.077 -0.766 0.00 0.00 H+0 HETATM 146 H UNK 0 2.235 1.464 -2.445 0.00 0.00 H+0 HETATM 147 H UNK 0 6.865 -0.643 2.595 0.00 0.00 H+0 HETATM 148 H UNK 0 8.982 1.083 2.247 0.00 0.00 H+0 HETATM 149 H UNK 0 8.677 -0.812 3.841 0.00 0.00 H+0 HETATM 150 H UNK 0 8.785 -2.005 2.556 0.00 0.00 H+0 HETATM 151 H UNK 0 10.745 -2.014 3.901 0.00 0.00 H+0 HETATM 152 H UNK 0 11.228 -1.462 2.223 0.00 0.00 H+0 HETATM 153 H UNK 0 13.368 0.239 3.445 0.00 0.00 H+0 HETATM 154 H UNK 0 11.383 0.573 1.130 0.00 0.00 H+0 HETATM 155 H UNK 0 10.589 0.461 -1.734 0.00 0.00 H+0 HETATM 156 H UNK 0 13.195 1.112 -0.155 0.00 0.00 H+0 HETATM 157 H UNK 0 12.024 2.282 -0.747 0.00 0.00 H+0 HETATM 158 H UNK 0 13.703 0.476 -2.581 0.00 0.00 H+0 HETATM 159 H UNK 0 12.579 1.838 -3.106 0.00 0.00 H+0 HETATM 160 H UNK 0 15.036 2.050 -1.372 0.00 0.00 H+0 HETATM 161 H UNK 0 14.856 2.495 -3.124 0.00 0.00 H+0 HETATM 162 H UNK 0 13.393 3.757 -0.730 0.00 0.00 H+0 HETATM 163 H UNK 0 13.107 4.213 -2.442 0.00 0.00 H+0 HETATM 164 H UNK 0 14.640 5.607 -1.296 0.00 0.00 H+0 HETATM 165 H UNK 0 15.524 4.747 -2.531 0.00 0.00 H+0 HETATM 166 H UNK 0 13.395 -1.879 -2.489 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 4 81 CONECT 3 2 82 83 84 CONECT 4 2 5 85 86 CONECT 5 4 6 49 87 CONECT 6 5 7 88 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 46 89 CONECT 10 9 11 90 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 19 91 CONECT 14 13 15 92 93 CONECT 15 14 16 94 95 CONECT 16 15 17 96 97 CONECT 17 16 18 98 99 CONECT 18 17 100 101 CONECT 19 13 20 102 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 103 CONECT 23 22 24 104 105 CONECT 24 23 25 29 CONECT 25 24 26 106 CONECT 26 25 27 107 CONECT 27 26 28 108 CONECT 28 27 29 109 CONECT 29 28 24 110 CONECT 30 22 31 111 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 38 112 CONECT 34 33 35 113 114 CONECT 35 34 36 37 115 CONECT 36 35 116 117 118 CONECT 37 35 119 120 121 CONECT 38 33 39 122 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 123 CONECT 42 41 124 125 CONECT 43 41 44 45 126 CONECT 44 43 127 128 129 CONECT 45 43 130 CONECT 46 9 47 48 131 CONECT 47 46 132 133 134 CONECT 48 46 135 CONECT 49 5 50 51 CONECT 50 49 CONECT 51 49 52 136 CONECT 52 51 53 57 137 CONECT 53 52 54 138 139 CONECT 54 53 55 56 140 CONECT 55 54 141 142 143 CONECT 56 54 144 145 146 CONECT 57 52 58 59 CONECT 58 57 CONECT 59 57 60 147 CONECT 60 59 61 66 148 CONECT 61 60 62 149 150 CONECT 62 61 63 151 152 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 153 CONECT 66 60 67 68 CONECT 67 66 CONECT 68 66 69 154 CONECT 69 68 70 75 155 CONECT 70 69 71 156 157 CONECT 71 70 72 158 159 CONECT 72 71 73 160 161 CONECT 73 72 74 162 163 CONECT 74 73 164 165 CONECT 75 69 76 77 CONECT 76 75 CONECT 77 75 166 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 3 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 9 CONECT 90 10 CONECT 91 13 CONECT 92 14 CONECT 93 14 CONECT 94 15 CONECT 95 15 CONECT 96 16 CONECT 97 16 CONECT 98 17 CONECT 99 17 CONECT 100 18 CONECT 101 18 CONECT 102 19 CONECT 103 22 CONECT 104 23 CONECT 105 23 CONECT 106 25 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 30 CONECT 112 33 CONECT 113 34 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 36 CONECT 119 37 CONECT 120 37 CONECT 121 37 CONECT 122 38 CONECT 123 41 CONECT 124 42 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 44 CONECT 129 44 CONECT 130 45 CONECT 131 46 CONECT 132 47 CONECT 133 47 CONECT 134 47 CONECT 135 48 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 55 CONECT 142 55 CONECT 143 55 CONECT 144 56 CONECT 145 56 CONECT 146 56 CONECT 147 59 CONECT 148 60 CONECT 149 61 CONECT 150 61 CONECT 151 62 CONECT 152 62 CONECT 153 65 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 73 CONECT 163 73 CONECT 164 74 CONECT 165 74 CONECT 166 77 MASTER 0 0 0 0 0 0 0 0 166 0 332 0 END SMILES for NP0020791 (Silalthride)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0020791 (Silalthride)InChI=1S/C52H89N11O14/c1-28(2)24-37(46(70)57-35(20-21-41(66)67)44(68)58-36(52(76)77)19-13-15-23-54)59-48(72)39(26-30(5)6)62-51(75)43(32(8)65)63-45(69)34(18-12-14-22-53)56-49(73)40(27-33-16-10-9-11-17-33)60-47(71)38(25-29(3)4)61-50(74)42(55)31(7)64/h9-11,16-17,28-32,34-40,42-43,64-65H,12-15,18-27,53-55H2,1-8H3,(H,56,73)(H,57,70)(H,58,68)(H,59,72)(H,60,71)(H,61,74)(H,62,75)(H,63,69)(H,66,67)(H,76,77)/t31-,32-,34-,35+,36+,37-,38-,39+,40+,42-,43-/m1/s1 3D Structure for NP0020791 (Silalthride) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H89N11O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1092.3470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1091.65905 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-6-amino-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-6-amino-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]-3-phenylpropanamido]hexanamido]-3-hydroxybutanamido]-4-methylpentanamido}-4-methylpentanamido]-4-carboxybutanamido]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-6-amino-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-6-amino-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]-3-phenylpropanamido]hexanamido]-3-hydroxybutanamido]-4-methylpentanamido}-4-methylpentanamido]-4-carboxybutanamido]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H](NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H89N11O14/c1-28(2)24-37(46(70)57-35(20-21-41(66)67)44(68)58-36(52(76)77)19-13-15-23-54)59-48(72)39(26-30(5)6)62-51(75)43(32(8)65)63-45(69)34(18-12-14-22-53)56-49(73)40(27-33-16-10-9-11-17-33)60-47(71)38(25-29(3)4)61-50(74)42(55)31(7)64/h9-11,16-17,28-32,34-40,42-43,64-65H,12-15,18-27,53-55H2,1-8H3,(H,56,73)(H,57,70)(H,58,68)(H,59,72)(H,60,71)(H,61,74)(H,62,75)(H,63,69)(H,66,67)(H,76,77)/t31-,32-,34-,35+,36+,37-,38-,39+,40+,42-,43-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AAIQEFZBXJTIQR-NYDWXMBXSA-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 | NPA025697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146682176 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
