Showing NP-Card for Grassystatin B (NP0008700)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:13:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008700 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Grassystatin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Grassystatin B is found in Lyngbya confervoides and Unknown-fungus sp.. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-(dimethylamino)-3-methylbutanoyl]oxy}-3-methylbutanoyl]oxy}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-N-[(2S,3S)-2-hydroxy-1-{[(1S,2R)-2-hydroxy-1-{[(1S)-1-{[(2R)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl](methyl)carbamoyl}propyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-5-methylhexan-3-yl]butanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008700 (Grassystatin B)
Mrv1652307012119573D
181182 0 0 0 0 999 V2000
8.3881 -2.6107 -2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8650 -2.9972 -1.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6005 -1.8016 -0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5932 -0.9055 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 -0.1924 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8888 -0.3904 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 0.7435 -0.8039 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1159 1.3886 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 1.4982 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 1.0308 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 2.1888 1.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9179 2.3108 2.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8442 3.0739 3.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 1.1376 2.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0307 0.5477 3.6923 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2351 0.0037 4.2895 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9419 -0.5591 5.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 -1.0260 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 0.1905 1.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1824 0.2406 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.2266 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -0.6882 -0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2757 -1.0554 -1.6327 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6424 -2.0002 -2.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -2.3921 -3.5957 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -2.4724 -2.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -0.2992 -1.5646 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 -0.8352 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 -1.6846 -0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0611 -0.4200 -2.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1908 1.0817 -2.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2579 1.6229 -3.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2184 3.1613 -3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6415 1.1328 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2121 -1.0959 -1.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0408 -0.6676 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7935 0.4455 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1932 -1.4590 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0507 -0.5513 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4191 -0.5468 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8304 -1.3210 -0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2766 0.3855 1.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6038 0.1325 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4042 1.0521 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9297 2.1681 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7790 0.5950 -0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7745 -0.7593 -0.9291 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.0019 -0.8410 -2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3826 -1.8484 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6016 1.5057 -0.9486 N 0 0 1 0 0 0 0 0 0 0 0 0
-15.8872 2.7167 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3799 1.7677 -2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0662 0.2021 2.5774 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3949 -1.1841 3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8324 1.2729 3.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7663 -2.4430 0.9563 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7479 -3.4339 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3813 -1.6794 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 1.7947 -1.8152 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1100 2.7522 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5932 1.1805 -2.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8786 -0.9716 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0955 -0.2369 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6790 -1.0699 0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1311 -2.0091 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9269 -0.4063 0.8811 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7526 1.0622 0.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9401 1.8766 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1975 2.0538 2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2474 2.8026 2.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0649 3.3920 2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8456 3.2425 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7755 2.4796 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0306 -1.0062 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7098 -1.8790 0.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5323 -0.8439 -1.1623 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0766 -0.0626 -2.2559 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3492 0.2412 -3.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0793 -1.1080 -2.9384 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7551 -1.5593 -1.5725 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8586 -1.2807 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8067 -0.4868 0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0512 -1.9829 -0.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1682 -1.8067 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1208 -1.5845 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9210 -3.2824 -3.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4862 -2.8061 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6288 -3.6555 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 -3.6213 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 -2.0900 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5145 -0.7996 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 0.1934 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7672 1.7890 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 1.7005 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 3.2089 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 3.0436 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 3.2634 3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 1.6846 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 -0.2422 3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 1.3523 4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 0.8527 4.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 -1.1415 5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 -1.2756 5.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 0.2831 6.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -1.6690 4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 -0.6770 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 -1.7660 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.6086 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -1.6444 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 -0.1296 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4883 -1.5631 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 -2.2670 -4.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -2.8225 -3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 0.4233 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 -0.7890 -3.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 1.5173 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 1.4498 -2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 1.4714 -4.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 3.6313 -3.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 3.5019 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1260 3.4181 -3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2084 1.5951 -3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7253 0.0348 -3.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2187 1.4507 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4460 -2.0248 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7419 -2.0138 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9720 1.4209 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2926 0.4006 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8577 -0.9571 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4245 -1.8153 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2279 -0.0641 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6576 -0.9659 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3910 -2.2718 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3975 -1.4318 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1126 -2.6821 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0393 2.9440 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7856 2.4593 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1576 3.4994 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3566 1.9944 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9181 1.0273 -2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9472 2.7369 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9876 0.3629 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5019 -1.8473 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1414 -1.7023 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6861 -1.0999 4.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8475 0.9316 3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3142 1.5579 4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8830 2.2051 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7145 -2.9837 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5552 -3.6268 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7752 -3.1106 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9195 -4.4438 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2881 -1.7145 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8386 -2.1538 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7687 -0.6624 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1837 2.3967 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8870 2.2554 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 3.5097 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6048 3.2784 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6140 1.8163 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2018 -1.5665 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8926 -2.1685 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9420 -2.9717 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1023 -0.7135 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9746 1.3106 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2545 1.3629 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5602 1.5869 3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4170 2.9190 4.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9123 3.9957 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4715 3.6948 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5896 2.3678 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4985 0.8291 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4728 -0.7881 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0899 0.4752 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8879 1.0288 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1926 -0.9236 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7816 -1.7900 -3.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5586 -2.6527 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9515 -2.2832 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9941 -2.4251 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5063 -0.7745 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 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
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
22 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
42 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
38 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
7 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
3 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
66 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
73 68 1 0 0 0 0
80 76 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 1 0 0 0
4 91 1 0 0 0 0
7 92 1 6 0 0 0
8 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 96 1 6 0 0 0
13 97 1 0 0 0 0
14 98 1 1 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 1 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 0 0 0 0
22109 1 1 0 0 0
23110 1 0 0 0 0
23111 1 0 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
27114 1 0 0 0 0
30115 1 6 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
32118 1 6 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
35125 1 0 0 0 0
38126 1 6 0 0 0
42127 1 6 0 0 0
46128 1 1 0 0 0
47129 1 6 0 0 0
48130 1 0 0 0 0
48131 1 0 0 0 0
48132 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
51138 1 0 0 0 0
52139 1 0 0 0 0
52140 1 0 0 0 0
52141 1 0 0 0 0
53142 1 6 0 0 0
54143 1 0 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
56149 1 1 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
57152 1 0 0 0 0
58153 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
59156 1 6 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
61160 1 0 0 0 0
65161 1 0 0 0 0
65162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 1 0 0 0
67165 1 0 0 0 0
67166 1 0 0 0 0
69167 1 0 0 0 0
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71169 1 0 0 0 0
72170 1 0 0 0 0
73171 1 0 0 0 0
77172 1 0 0 0 0
77173 1 0 0 0 0
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79176 1 0 0 0 0
79177 1 0 0 0 0
80178 1 6 0 0 0
84179 1 0 0 0 0
84180 1 0 0 0 0
84181 1 0 0 0 0
M END
3D MOL for NP0008700 (Grassystatin B)
RDKit 3D
181182 0 0 0 0 0 0 0 0999 V2000
8.3881 -2.6107 -2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8650 -2.9972 -1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6005 -1.8016 -0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5932 -0.9055 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 -0.1924 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8888 -0.3904 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 0.7435 -0.8039 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1159 1.3886 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 1.4982 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 1.0308 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 2.1888 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 2.3108 2.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8442 3.0739 3.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 1.1376 2.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0307 0.5477 3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 0.0037 4.2895 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9419 -0.5591 5.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 -1.0260 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 0.1905 1.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1824 0.2406 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.2266 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.0930 1.7947 -1.8152 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1100 2.7522 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5932 1.1805 -2.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8786 -0.9716 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0955 -0.2369 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6790 -1.0699 0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1311 -2.0091 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9269 -0.4063 0.8811 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7526 1.0622 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9401 1.8766 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1975 2.0538 2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2474 2.8026 2.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0649 3.3920 2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8456 3.2425 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7755 2.4796 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0306 -1.0062 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.0766 -0.0626 -2.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3492 0.2412 -3.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0793 -1.1080 -2.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7551 -1.5593 -1.5725 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.2480 -2.0900 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8396 0.1934 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7672 1.7890 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8551 3.2089 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6410 -1.6690 4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2593 -1.7660 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.6086 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5019 -1.8473 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1414 -1.7023 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6861 -1.0999 4.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8475 0.9316 3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3142 1.5579 4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8830 2.2051 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7145 -2.9837 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5552 -3.6268 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2881 -1.7145 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7687 -0.6624 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1837 2.3967 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8870 2.2554 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 3.5097 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6048 3.2784 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6140 1.8163 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2018 -1.5665 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8926 -2.1685 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9420 -2.9717 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1023 -0.7135 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9746 1.3106 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2545 1.3629 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5602 1.5869 3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4170 2.9190 4.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9123 3.9957 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4715 3.6948 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5896 2.3678 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4985 0.8291 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4728 -0.7881 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0899 0.4752 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8879 1.0288 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1926 -0.9236 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.5586 -2.6527 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9515 -2.2832 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9941 -2.4251 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5063 -0.7745 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 2 0
22 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
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46 50 1 0
50 51 1 0
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42 53 1 0
53 54 1 0
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7 59 1 0
59 60 1 0
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3 62 1 0
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62 64 1 0
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66 67 1 0
67 68 1 0
68 69 2 0
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72 73 2 0
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81 83 1 0
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73 68 1 0
80 76 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 1
4 91 1 0
7 92 1 6
8 93 1 0
11 94 1 0
11 95 1 0
12 96 1 6
13 97 1 0
14 98 1 1
15 99 1 0
15100 1 0
16101 1 1
17102 1 0
17103 1 0
17104 1 0
18105 1 0
18106 1 0
18107 1 0
19108 1 0
22109 1 1
23110 1 0
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25112 1 0
25113 1 0
27114 1 0
30115 1 6
31116 1 0
31117 1 0
32118 1 6
33119 1 0
33120 1 0
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34122 1 0
34123 1 0
34124 1 0
35125 1 0
38126 1 6
42127 1 6
46128 1 1
47129 1 6
48130 1 0
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49133 1 0
49134 1 0
49135 1 0
51136 1 0
51137 1 0
51138 1 0
52139 1 0
52140 1 0
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54143 1 0
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54145 1 0
55146 1 0
55147 1 0
55148 1 0
56149 1 1
57150 1 0
57151 1 0
57152 1 0
58153 1 0
58154 1 0
58155 1 0
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60157 1 0
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61160 1 0
65161 1 0
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70168 1 0
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78174 1 0
78175 1 0
79176 1 0
79177 1 0
80178 1 6
84179 1 0
84180 1 0
84181 1 0
M END
3D SDF for NP0008700 (Grassystatin B)
Mrv1652307012119573D
181182 0 0 0 0 999 V2000
8.3881 -2.6107 -2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8650 -2.9972 -1.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6005 -1.8016 -0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5932 -0.9055 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 -0.1924 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8888 -0.3904 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 0.7435 -0.8039 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1159 1.3886 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 1.4982 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 1.0308 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 2.1888 1.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9179 2.3108 2.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8442 3.0739 3.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 1.1376 2.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0307 0.5477 3.6923 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2351 0.0037 4.2895 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9419 -0.5591 5.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 -1.0260 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 0.1905 1.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1824 0.2406 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.2266 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -0.6882 -0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2757 -1.0554 -1.6327 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6424 -2.0002 -2.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -2.3921 -3.5957 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -2.4724 -2.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -0.2992 -1.5646 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 -0.8352 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 -1.6846 -0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0611 -0.4200 -2.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1908 1.0817 -2.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2579 1.6229 -3.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2184 3.1613 -3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6415 1.1328 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2121 -1.0959 -1.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0408 -0.6676 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7935 0.4455 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1932 -1.4590 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0507 -0.5513 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4191 -0.5468 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8304 -1.3210 -0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2766 0.3855 1.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6038 0.1325 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4042 1.0521 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9297 2.1681 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7790 0.5950 -0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7745 -0.7593 -0.9291 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.0019 -0.8410 -2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3826 -1.8484 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6016 1.5057 -0.9486 N 0 0 1 0 0 0 0 0 0 0 0 0
-15.8872 2.7167 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3799 1.7677 -2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0662 0.2021 2.5774 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3949 -1.1841 3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8324 1.2729 3.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7663 -2.4430 0.9563 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7479 -3.4339 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3813 -1.6794 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 1.7947 -1.8152 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1100 2.7522 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5932 1.1805 -2.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8786 -0.9716 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0955 -0.2369 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6790 -1.0699 0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1311 -2.0091 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9269 -0.4063 0.8811 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7526 1.0622 0.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9401 1.8766 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1975 2.0538 2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2474 2.8026 2.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0649 3.3920 2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8456 3.2425 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7755 2.4796 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0306 -1.0062 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7098 -1.8790 0.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5323 -0.8439 -1.1623 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0766 -0.0626 -2.2559 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3492 0.2412 -3.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0793 -1.1080 -2.9384 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7551 -1.5593 -1.5725 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8586 -1.2807 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8067 -0.4868 0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0512 -1.9829 -0.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1682 -1.8067 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1208 -1.5845 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9210 -3.2824 -3.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4862 -2.8061 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6288 -3.6555 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 -3.6213 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 -2.0900 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5145 -0.7996 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 0.1934 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7672 1.7890 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 1.7005 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 3.2089 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 3.0436 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 3.2634 3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 1.6846 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 -0.2422 3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 1.3523 4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 0.8527 4.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 -1.1415 5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 -1.2756 5.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 0.2831 6.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -1.6690 4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 -0.6770 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 -1.7660 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.6086 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -1.6444 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 -0.1296 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4883 -1.5631 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 -2.2670 -4.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -2.8225 -3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 0.4233 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 -0.7890 -3.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 1.5173 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 1.4498 -2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 1.4714 -4.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 3.6313 -3.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 3.5019 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1260 3.4181 -3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2084 1.5951 -3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7253 0.0348 -3.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2187 1.4507 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4460 -2.0248 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7419 -2.0138 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9720 1.4209 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2926 0.4006 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8577 -0.9571 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4245 -1.8153 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2279 -0.0641 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6576 -0.9659 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3910 -2.2718 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3975 -1.4318 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1126 -2.6821 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0393 2.9440 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7856 2.4593 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1576 3.4994 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3566 1.9944 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9181 1.0273 -2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9472 2.7369 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9876 0.3629 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5019 -1.8473 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1414 -1.7023 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6861 -1.0999 4.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8475 0.9316 3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3142 1.5579 4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8830 2.2051 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7145 -2.9837 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5552 -3.6268 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7752 -3.1106 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9195 -4.4438 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2881 -1.7145 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8386 -2.1538 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7687 -0.6624 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1837 2.3967 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8870 2.2554 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 3.5097 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6048 3.2784 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6140 1.8163 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2018 -1.5665 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8926 -2.1685 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9420 -2.9717 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1023 -0.7135 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9746 1.3106 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2545 1.3629 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5602 1.5869 3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4170 2.9190 4.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9123 3.9957 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4715 3.6948 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5896 2.3678 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4985 0.8291 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4728 -0.7881 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0899 0.4752 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8879 1.0288 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1926 -0.9236 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7816 -1.7900 -3.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5586 -2.6527 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9515 -2.2832 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9941 -2.4251 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5063 -0.7745 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 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
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
22 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
42 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
38 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
7 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
3 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
66 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
73 68 1 0 0 0 0
80 76 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 1 0 0 0
4 91 1 0 0 0 0
7 92 1 6 0 0 0
8 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 96 1 6 0 0 0
13 97 1 0 0 0 0
14 98 1 1 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 1 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 0 0 0 0
22109 1 1 0 0 0
23110 1 0 0 0 0
23111 1 0 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
27114 1 0 0 0 0
30115 1 6 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
32118 1 6 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
35125 1 0 0 0 0
38126 1 6 0 0 0
42127 1 6 0 0 0
46128 1 1 0 0 0
47129 1 6 0 0 0
48130 1 0 0 0 0
48131 1 0 0 0 0
48132 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
51138 1 0 0 0 0
52139 1 0 0 0 0
52140 1 0 0 0 0
52141 1 0 0 0 0
53142 1 6 0 0 0
54143 1 0 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
56149 1 1 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
57152 1 0 0 0 0
58153 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
59156 1 6 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
61160 1 0 0 0 0
65161 1 0 0 0 0
65162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 1 0 0 0
67165 1 0 0 0 0
67166 1 0 0 0 0
69167 1 0 0 0 0
70168 1 0 0 0 0
71169 1 0 0 0 0
72170 1 0 0 0 0
73171 1 0 0 0 0
77172 1 0 0 0 0
77173 1 0 0 0 0
78174 1 0 0 0 0
78175 1 0 0 0 0
79176 1 0 0 0 0
79177 1 0 0 0 0
80178 1 6 0 0 0
84179 1 0 0 0 0
84180 1 0 0 0 0
84181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008700
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H97N9O16/c1-17-38(55(77)67(15)43(28-37-22-19-18-20-23-37)56(78)68-25-21-24-42(68)57(79)82-16)61-53(75)47(36(12)69)65-46(72)30-44(70)39(26-31(2)3)62-52(74)41(29-45(60)71)63-51(73)40(27-32(4)5)64-54(76)49(34(8)9)83-59(81)50(35(10)11)84-58(80)48(33(6)7)66(13)14/h18-20,22-23,31-36,38-44,47-50,69-70H,17,21,24-30H2,1-16H3,(H2,60,71)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,65,72)/t36-,38+,39+,40+,41+,42+,43-,44+,47+,48+,49-,50+/m1/s1
> <INCHI_KEY>
ICOVQVRWYNMTQP-UXVOKYIZSA-N
> <FORMULA>
C59H97N9O16
> <MOLECULAR_WEIGHT>
1188.472
> <EXACT_MASS>
1187.705328079
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
129.37112855993524
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S)-1-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(3S,4S)-4-[(2S)-3-carbamoyl-2-[(2S)-2-[(2R)-2-{[(2S)-2-{[(2S)-2-(dimethylamino)-3-methylbutanoyl]oxy}-3-methylbutanoyl]oxy}-3-methylbutanamido]-4-methylpentanamido]propanamido]-3-hydroxy-6-methylheptanamido]-3-hydroxybutanamido]-N-methylbutanamido]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <ALOGPS_LOGP>
3.14
> <JCHEM_LOGP>
2.233756798000003
> <ALOGPS_LOGS>
-4.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.924473515030707
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.502341219929278
> <JCHEM_PKA_STRONGEST_BASIC>
7.425243881091702
> <JCHEM_POLAR_SURFACE_AREA>
351.81
> <JCHEM_REFRACTIVITY>
307.5824000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.13e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-1-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(3S,4S)-4-[(2S)-3-carbamoyl-2-[(2S)-2-[(2R)-2-{[(2S)-2-{[(2S)-2-(dimethylamino)-3-methylbutanoyl]oxy}-3-methylbutanoyl]oxy}-3-methylbutanamido]-4-methylpentanamido]propanamido]-3-hydroxy-6-methylheptanamido]-3-hydroxybutanamido]-N-methylbutanamido]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008700 (Grassystatin B)
RDKit 3D
181182 0 0 0 0 0 0 0 0999 V2000
8.3881 -2.6107 -2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8650 -2.9972 -1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6005 -1.8016 -0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5932 -0.9055 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 -0.1924 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8888 -0.3904 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 0.7435 -0.8039 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1159 1.3886 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 1.4982 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 1.0308 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 2.1888 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 2.3108 2.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8442 3.0739 3.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 1.1376 2.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0307 0.5477 3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 0.0037 4.2895 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9419 -0.5591 5.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 -1.0260 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 0.1905 1.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1824 0.2406 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.2266 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -0.6882 -0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2757 -1.0554 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 -2.0002 -2.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -2.3921 -3.5957 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -2.4724 -2.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -0.2992 -1.5646 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 -0.8352 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 -1.6846 -0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0611 -0.4200 -2.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1908 1.0817 -2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 1.6229 -3.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2184 3.1613 -3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6415 1.1328 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2121 -1.0959 -1.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0408 -0.6676 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7935 0.4455 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1932 -1.4590 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0507 -0.5513 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4191 -0.5468 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8304 -1.3210 -0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2766 0.3855 1.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6038 0.1325 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4042 1.0521 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9297 2.1681 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7790 0.5950 -0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7745 -0.7593 -0.9291 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.0019 -0.8410 -2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3826 -1.8484 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6016 1.5057 -0.9486 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.8872 2.7167 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3799 1.7677 -2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0662 0.2021 2.5774 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3949 -1.1841 3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8324 1.2729 3.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7663 -2.4430 0.9563 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7479 -3.4339 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3813 -1.6794 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 1.7947 -1.8152 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1100 2.7522 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5932 1.1805 -2.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8786 -0.9716 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0955 -0.2369 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6790 -1.0699 0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1311 -2.0091 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9269 -0.4063 0.8811 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7526 1.0622 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9401 1.8766 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1975 2.0538 2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2474 2.8026 2.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008700 (Grassystatin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 8.388 -2.611 -2.916 0.00 0.00 C+0 HETATM 2 C UNK 0 7.865 -2.997 -1.551 0.00 0.00 C+0 HETATM 3 C UNK 0 7.601 -1.802 -0.688 0.00 0.00 C+0 HETATM 4 N UNK 0 6.593 -0.906 -1.278 0.00 0.00 N+0 HETATM 5 C UNK 0 5.722 -0.192 -0.429 0.00 0.00 C+0 HETATM 6 O UNK 0 5.889 -0.390 0.825 0.00 0.00 O+0 HETATM 7 C UNK 0 4.662 0.744 -0.804 0.00 0.00 C+0 HETATM 8 N UNK 0 4.116 1.389 0.377 0.00 0.00 N+0 HETATM 9 C UNK 0 2.721 1.498 0.600 0.00 0.00 C+0 HETATM 10 O UNK 0 1.918 1.031 -0.240 0.00 0.00 O+0 HETATM 11 C UNK 0 2.336 2.189 1.855 0.00 0.00 C+0 HETATM 12 C UNK 0 0.918 2.311 2.099 0.00 0.00 C+0 HETATM 13 O UNK 0 0.844 3.074 3.357 0.00 0.00 O+0 HETATM 14 C UNK 0 0.025 1.138 2.321 0.00 0.00 C+0 HETATM 15 C UNK 0 0.031 0.548 3.692 0.00 0.00 C+0 HETATM 16 C UNK 0 1.235 0.004 4.290 0.00 0.00 C+0 HETATM 17 C UNK 0 0.942 -0.559 5.699 0.00 0.00 C+0 HETATM 18 C UNK 0 2.011 -1.026 3.577 0.00 0.00 C+0 HETATM 19 N UNK 0 -0.138 0.191 1.271 0.00 0.00 N+0 HETATM 20 C UNK 0 -1.182 0.241 0.311 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.005 1.227 0.423 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.440 -0.688 -0.782 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.276 -1.055 -1.633 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.642 -2.000 -2.720 0.00 0.00 C+0 HETATM 25 N UNK 0 0.417 -2.392 -3.596 0.00 0.00 N+0 HETATM 26 O UNK 0 -1.760 -2.472 -2.937 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.603 -0.299 -1.565 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.906 -0.835 -1.375 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.055 -1.685 -0.476 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.061 -0.420 -2.197 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.191 1.082 -2.264 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.258 1.623 -3.123 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.218 3.161 -3.023 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.641 1.133 -3.011 0.00 0.00 C+0 HETATM 35 N UNK 0 -6.212 -1.096 -1.641 0.00 0.00 N+0 HETATM 36 C UNK 0 -7.041 -0.668 -0.604 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.793 0.446 -0.045 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.193 -1.459 -0.143 0.00 0.00 C+0 HETATM 39 O UNK 0 -9.051 -0.551 0.612 0.00 0.00 O+0 HETATM 40 C UNK 0 -10.419 -0.547 0.328 0.00 0.00 C+0 HETATM 41 O UNK 0 -10.830 -1.321 -0.550 0.00 0.00 O+0 HETATM 42 C UNK 0 -11.277 0.386 1.101 0.00 0.00 C+0 HETATM 43 O UNK 0 -12.604 0.133 0.706 0.00 0.00 O+0 HETATM 44 C UNK 0 -13.404 1.052 0.054 0.00 0.00 C+0 HETATM 45 O UNK 0 -12.930 2.168 -0.205 0.00 0.00 O+0 HETATM 46 C UNK 0 -14.779 0.595 -0.273 0.00 0.00 C+0 HETATM 47 C UNK 0 -14.774 -0.759 -0.929 0.00 0.00 C+0 HETATM 48 C UNK 0 -14.002 -0.841 -2.200 0.00 0.00 C+0 HETATM 49 C UNK 0 -14.383 -1.848 0.056 0.00 0.00 C+0 HETATM 50 N UNK 0 -15.602 1.506 -0.949 0.00 0.00 N+0 HETATM 51 C UNK 0 -15.887 2.717 -0.191 0.00 0.00 C+0 HETATM 52 C UNK 0 -15.380 1.768 -2.325 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.066 0.202 2.577 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.395 -1.184 3.054 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.832 1.273 3.334 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.766 -2.443 0.956 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.748 -3.434 0.584 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.381 -1.679 2.207 0.00 0.00 C+0 HETATM 59 C UNK 0 5.093 1.795 -1.815 0.00 0.00 C+0 HETATM 60 C UNK 0 6.110 2.752 -1.226 0.00 0.00 C+0 HETATM 61 O UNK 0 5.593 1.181 -2.932 0.00 0.00 O+0 HETATM 62 C UNK 0 8.879 -0.972 -0.543 0.00 0.00 C+0 HETATM 63 O UNK 0 9.095 -0.237 -1.524 0.00 0.00 O+0 HETATM 64 N UNK 0 9.679 -1.070 0.609 0.00 0.00 N+0 HETATM 65 C UNK 0 9.131 -2.009 1.634 0.00 0.00 C+0 HETATM 66 C UNK 0 10.927 -0.406 0.881 0.00 0.00 C+0 HETATM 67 C UNK 0 10.753 1.062 0.848 0.00 0.00 C+0 HETATM 68 C UNK 0 11.940 1.877 1.149 0.00 0.00 C+0 HETATM 69 C UNK 0 12.197 2.054 2.519 0.00 0.00 C+0 HETATM 70 C UNK 0 13.247 2.803 2.989 0.00 0.00 C+0 HETATM 71 C UNK 0 14.065 3.392 2.047 0.00 0.00 C+0 HETATM 72 C UNK 0 13.846 3.243 0.707 0.00 0.00 C+0 HETATM 73 C UNK 0 12.775 2.480 0.265 0.00 0.00 C+0 HETATM 74 C UNK 0 12.031 -1.006 0.153 0.00 0.00 C+0 HETATM 75 O UNK 0 12.710 -1.879 0.860 0.00 0.00 O+0 HETATM 76 N UNK 0 12.532 -0.844 -1.162 0.00 0.00 N+0 HETATM 77 C UNK 0 12.077 -0.063 -2.256 0.00 0.00 C+0 HETATM 78 C UNK 0 13.349 0.241 -3.046 0.00 0.00 C+0 HETATM 79 C UNK 0 14.079 -1.108 -2.938 0.00 0.00 C+0 HETATM 80 C UNK 0 13.755 -1.559 -1.573 0.00 0.00 C+0 HETATM 81 C UNK 0 14.859 -1.281 -0.604 0.00 0.00 C+0 HETATM 82 O UNK 0 14.807 -0.487 0.343 0.00 0.00 O+0 HETATM 83 O UNK 0 16.051 -1.983 -0.791 0.00 0.00 O+0 HETATM 84 C UNK 0 17.168 -1.807 0.066 0.00 0.00 C+0 HETATM 85 H UNK 0 8.121 -1.585 -3.160 0.00 0.00 H+0 HETATM 86 H UNK 0 7.921 -3.282 -3.663 0.00 0.00 H+0 HETATM 87 H UNK 0 9.486 -2.806 -2.979 0.00 0.00 H+0 HETATM 88 H UNK 0 8.629 -3.656 -1.100 0.00 0.00 H+0 HETATM 89 H UNK 0 6.956 -3.621 -1.679 0.00 0.00 H+0 HETATM 90 H UNK 0 7.248 -2.090 0.292 0.00 0.00 H+0 HETATM 91 H UNK 0 6.515 -0.800 -2.297 0.00 0.00 H+0 HETATM 92 H UNK 0 3.840 0.193 -1.303 0.00 0.00 H+0 HETATM 93 H UNK 0 4.767 1.789 1.099 0.00 0.00 H+0 HETATM 94 H UNK 0 2.944 1.700 2.648 0.00 0.00 H+0 HETATM 95 H UNK 0 2.855 3.209 1.759 0.00 0.00 H+0 HETATM 96 H UNK 0 0.396 3.044 1.407 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.116 3.263 3.456 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.019 1.685 2.295 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.774 -0.242 3.734 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.400 1.352 4.369 0.00 0.00 H+0 HETATM 101 H UNK 0 1.946 0.853 4.532 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.027 -1.141 5.684 0.00 0.00 H+0 HETATM 103 H UNK 0 1.718 -1.276 5.995 0.00 0.00 H+0 HETATM 104 H UNK 0 0.790 0.283 6.370 0.00 0.00 H+0 HETATM 105 H UNK 0 2.641 -1.669 4.228 0.00 0.00 H+0 HETATM 106 H UNK 0 2.560 -0.677 2.675 0.00 0.00 H+0 HETATM 107 H UNK 0 1.259 -1.766 3.156 0.00 0.00 H+0 HETATM 108 H UNK 0 0.510 -0.609 1.194 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.782 -1.644 -0.264 0.00 0.00 H+0 HETATM 110 H UNK 0 0.181 -0.130 -2.020 0.00 0.00 H+0 HETATM 111 H UNK 0 0.488 -1.563 -1.005 0.00 0.00 H+0 HETATM 112 H UNK 0 0.378 -2.267 -4.617 0.00 0.00 H+0 HETATM 113 H UNK 0 1.260 -2.822 -3.173 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.475 0.423 -2.317 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.948 -0.789 -3.262 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.197 1.517 -1.240 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.208 1.450 -2.726 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.979 1.471 -4.239 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.785 3.631 -3.827 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.502 3.502 -2.018 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.126 3.418 -3.118 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.208 1.595 -3.893 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.725 0.035 -3.253 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.219 1.451 -2.145 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.446 -2.025 -2.099 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.742 -2.014 -0.893 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.972 1.421 0.823 0.00 0.00 H+0 HETATM 128 H UNK 0 -15.293 0.401 0.741 0.00 0.00 H+0 HETATM 129 H UNK 0 -15.858 -0.957 -1.200 0.00 0.00 H+0 HETATM 130 H UNK 0 -13.425 -1.815 -2.158 0.00 0.00 H+0 HETATM 131 H UNK 0 -13.228 -0.064 -2.336 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.658 -0.966 -3.098 0.00 0.00 H+0 HETATM 133 H UNK 0 -13.391 -2.272 -0.211 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.398 -1.432 1.094 0.00 0.00 H+0 HETATM 135 H UNK 0 -15.113 -2.682 0.006 0.00 0.00 H+0 HETATM 136 H UNK 0 -15.039 2.944 0.469 0.00 0.00 H+0 HETATM 137 H UNK 0 -16.786 2.459 0.431 0.00 0.00 H+0 HETATM 138 H UNK 0 -16.158 3.499 -0.900 0.00 0.00 H+0 HETATM 139 H UNK 0 -14.357 1.994 -2.634 0.00 0.00 H+0 HETATM 140 H UNK 0 -15.918 1.027 -2.952 0.00 0.00 H+0 HETATM 141 H UNK 0 -15.947 2.737 -2.543 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.988 0.363 2.805 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.502 -1.847 3.052 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.141 -1.702 2.428 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.686 -1.100 4.126 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.848 0.932 3.607 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.314 1.558 4.270 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.883 2.205 2.708 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.714 -2.984 1.213 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.555 -3.627 -0.465 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.775 -3.111 1.069 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.920 -4.444 1.064 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.288 -1.714 2.357 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.839 -2.154 3.119 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.769 -0.662 2.175 0.00 0.00 H+0 HETATM 156 H UNK 0 4.184 2.397 -2.028 0.00 0.00 H+0 HETATM 157 H UNK 0 6.887 2.255 -0.647 0.00 0.00 H+0 HETATM 158 H UNK 0 5.632 3.510 -0.565 0.00 0.00 H+0 HETATM 159 H UNK 0 6.605 3.278 -2.061 0.00 0.00 H+0 HETATM 160 H UNK 0 5.614 1.816 -3.686 0.00 0.00 H+0 HETATM 161 H UNK 0 8.202 -1.567 1.991 0.00 0.00 H+0 HETATM 162 H UNK 0 9.893 -2.168 2.429 0.00 0.00 H+0 HETATM 163 H UNK 0 8.942 -2.972 1.151 0.00 0.00 H+0 HETATM 164 H UNK 0 11.102 -0.714 2.020 0.00 0.00 H+0 HETATM 165 H UNK 0 9.975 1.311 1.632 0.00 0.00 H+0 HETATM 166 H UNK 0 10.255 1.363 -0.102 0.00 0.00 H+0 HETATM 167 H UNK 0 11.560 1.587 3.275 0.00 0.00 H+0 HETATM 168 H UNK 0 13.417 2.919 4.056 0.00 0.00 H+0 HETATM 169 H UNK 0 14.912 3.996 2.375 0.00 0.00 H+0 HETATM 170 H UNK 0 14.472 3.695 -0.069 0.00 0.00 H+0 HETATM 171 H UNK 0 12.590 2.368 -0.779 0.00 0.00 H+0 HETATM 172 H UNK 0 11.498 0.829 -2.050 0.00 0.00 H+0 HETATM 173 H UNK 0 11.473 -0.788 -2.909 0.00 0.00 H+0 HETATM 174 H UNK 0 13.090 0.475 -4.076 0.00 0.00 H+0 HETATM 175 H UNK 0 13.888 1.029 -2.491 0.00 0.00 H+0 HETATM 176 H UNK 0 15.193 -0.924 -2.975 0.00 0.00 H+0 HETATM 177 H UNK 0 13.782 -1.790 -3.740 0.00 0.00 H+0 HETATM 178 H UNK 0 13.559 -2.653 -1.577 0.00 0.00 H+0 HETATM 179 H UNK 0 16.951 -2.283 1.048 0.00 0.00 H+0 HETATM 180 H UNK 0 17.994 -2.425 -0.381 0.00 0.00 H+0 HETATM 181 H UNK 0 17.506 -0.775 0.150 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 62 90 CONECT 4 3 5 91 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 59 92 CONECT 8 7 9 93 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 94 95 CONECT 12 11 13 14 96 CONECT 13 12 97 CONECT 14 12 15 19 98 CONECT 15 14 16 99 100 CONECT 16 15 17 18 101 CONECT 17 16 102 103 104 CONECT 18 16 105 106 107 CONECT 19 14 20 108 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 109 CONECT 23 22 24 110 111 CONECT 24 23 25 26 CONECT 25 24 112 113 CONECT 26 24 CONECT 27 22 28 114 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 115 CONECT 31 30 32 116 117 CONECT 32 31 33 34 118 CONECT 33 32 119 120 121 CONECT 34 32 122 123 124 CONECT 35 30 36 125 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 56 126 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 53 127 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 50 128 CONECT 47 46 48 49 129 CONECT 48 47 130 131 132 CONECT 49 47 133 134 135 CONECT 50 46 51 52 CONECT 51 50 136 137 138 CONECT 52 50 139 140 141 CONECT 53 42 54 55 142 CONECT 54 53 143 144 145 CONECT 55 53 146 147 148 CONECT 56 38 57 58 149 CONECT 57 56 150 151 152 CONECT 58 56 153 154 155 CONECT 59 7 60 61 156 CONECT 60 59 157 158 159 CONECT 61 59 160 CONECT 62 3 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 161 162 163 CONECT 66 64 67 74 164 CONECT 67 66 68 165 166 CONECT 68 67 69 73 CONECT 69 68 70 167 CONECT 70 69 71 168 CONECT 71 70 72 169 CONECT 72 71 73 170 CONECT 73 72 68 171 CONECT 74 66 75 76 CONECT 75 74 CONECT 76 74 77 80 CONECT 77 76 78 172 173 CONECT 78 77 79 174 175 CONECT 79 78 80 176 177 CONECT 80 79 81 76 178 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 179 180 181 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 3 CONECT 91 4 CONECT 92 7 CONECT 93 8 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 13 CONECT 98 14 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 22 CONECT 110 23 CONECT 111 23 CONECT 112 25 CONECT 113 25 CONECT 114 27 CONECT 115 30 CONECT 116 31 CONECT 117 31 CONECT 118 32 CONECT 119 33 CONECT 120 33 CONECT 121 33 CONECT 122 34 CONECT 123 34 CONECT 124 34 CONECT 125 35 CONECT 126 38 CONECT 127 42 CONECT 128 46 CONECT 129 47 CONECT 130 48 CONECT 131 48 CONECT 132 48 CONECT 133 49 CONECT 134 49 CONECT 135 49 CONECT 136 51 CONECT 137 51 CONECT 138 51 CONECT 139 52 CONECT 140 52 CONECT 141 52 CONECT 142 53 CONECT 143 54 CONECT 144 54 CONECT 145 54 CONECT 146 55 CONECT 147 55 CONECT 148 55 CONECT 149 56 CONECT 150 57 CONECT 151 57 CONECT 152 57 CONECT 153 58 CONECT 154 58 CONECT 155 58 CONECT 156 59 CONECT 157 60 CONECT 158 60 CONECT 159 60 CONECT 160 61 CONECT 161 65 CONECT 162 65 CONECT 163 65 CONECT 164 66 CONECT 165 67 CONECT 166 67 CONECT 167 69 CONECT 168 70 CONECT 169 71 CONECT 170 72 CONECT 171 73 CONECT 172 77 CONECT 173 77 CONECT 174 78 CONECT 175 78 CONECT 176 79 CONECT 177 79 CONECT 178 80 CONECT 179 84 CONECT 180 84 CONECT 181 84 MASTER 0 0 0 0 0 0 0 0 181 0 364 0 END SMILES for NP0008700 (Grassystatin B)[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H] INCHI for NP0008700 (Grassystatin B)InChI=1S/C59H97N9O16/c1-17-38(55(77)67(15)43(28-37-22-19-18-20-23-37)56(78)68-25-21-24-42(68)57(79)82-16)61-53(75)47(36(12)69)65-46(72)30-44(70)39(26-31(2)3)62-52(74)41(29-45(60)71)63-51(73)40(27-32(4)5)64-54(76)49(34(8)9)83-59(81)50(35(10)11)84-58(80)48(33(6)7)66(13)14/h18-20,22-23,31-36,38-44,47-50,69-70H,17,21,24-30H2,1-16H3,(H2,60,71)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,65,72)/t36-,38+,39+,40+,41+,42+,43-,44+,47+,48+,49-,50+/m1/s1 3D Structure for NP0008700 (Grassystatin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H97N9O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1188.4720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1187.70533 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2S)-1-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(3S,4S)-4-[(2S)-3-carbamoyl-2-[(2S)-2-[(2R)-2-{[(2S)-2-{[(2S)-2-(dimethylamino)-3-methylbutanoyl]oxy}-3-methylbutanoyl]oxy}-3-methylbutanamido]-4-methylpentanamido]propanamido]-3-hydroxy-6-methylheptanamido]-3-hydroxybutanamido]-N-methylbutanamido]-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (2S)-1-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(3S,4S)-4-[(2S)-3-carbamoyl-2-[(2S)-2-[(2R)-2-{[(2S)-2-{[(2S)-2-(dimethylamino)-3-methylbutanoyl]oxy}-3-methylbutanoyl]oxy}-3-methylbutanamido]-4-methylpentanamido]propanamido]-3-hydroxy-6-methylheptanamido]-3-hydroxybutanamido]-N-methylbutanamido]-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H97N9O16/c1-17-38(55(77)67(15)43(28-37-22-19-18-20-23-37)56(78)68-25-21-24-42(68)57(79)82-16)61-53(75)47(36(12)69)65-46(72)30-44(70)39(26-31(2)3)62-52(74)41(29-45(60)71)63-51(73)40(27-32(4)5)64-54(76)49(34(8)9)83-59(81)50(35(10)11)84-58(80)48(33(6)7)66(13)14/h18-20,22-23,31-36,38-44,47-50,69-70H,17,21,24-30H2,1-16H3,(H2,60,71)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,65,72)/t36-,38+,39+,40+,41+,42+,43-,44+,47+,48+,49-,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ICOVQVRWYNMTQP-UXVOKYIZSA-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 | NPA000868 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24632737 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44253976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
