Showing NP-Card for Grassypeptolide C (NP0009545)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:07:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:03:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009545 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Grassypeptolide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Grassypeptolide C is found in Lyngbya confervoides. Based on a literature review very few articles have been published on Grassypeptolide C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009545 (Grassypeptolide C)
Mrv1652307012120333D
156161 0 0 0 0 999 V2000
2.5088 -6.7001 -2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 -5.4626 -3.6441 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3833 -4.2195 -2.8806 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9558 -4.3805 -2.8824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -3.5253 -3.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 -3.8068 -4.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -2.2838 -2.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6368 -1.4951 -1.9764 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3249 -1.8414 -0.1775 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4099 -2.2163 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 -2.6148 -1.6096 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 -2.0970 0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1953 -2.8745 1.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1788 -2.9227 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -1.9848 3.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 -2.0576 4.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0921 -3.0251 4.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0680 -3.9721 3.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 -3.9070 2.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 -2.5941 -0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -4.0423 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9924 -1.9307 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 -2.3207 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -0.9710 -1.4719 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4763 -0.4960 -2.5429 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5519 0.1301 -3.4752 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8003 0.2525 -2.6270 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1864 0.2002 -1.2353 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4014 1.0622 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5223 0.8295 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 2.1798 0.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7251 3.4596 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2276 3.8322 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5333 3.3162 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 1.7981 0.8829 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 0.7841 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 2.1610 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4343 1.3444 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0709 3.2828 0.8431 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2806 3.8113 -0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0052 4.3922 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 5.7321 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 6.3401 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 5.6613 -3.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 4.3333 -3.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 3.7161 -2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 2.7391 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6713 2.7258 2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.9775 3.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 3.5299 3.5004 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0911 4.9075 3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 3.4909 2.5431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9210 4.7836 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 3.0563 3.2005 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 1.8894 3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 1.1298 4.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 1.3413 1.8204 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3569 2.3864 0.7228 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1872 3.5657 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 1.8499 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5712 0.8663 2.2019 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1376 -0.3831 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5327 -1.0277 3.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 -1.0242 0.6189 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5038 -0.4252 -0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8678 -0.8874 -1.3972 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7893 -0.7261 -2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -2.2407 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5384 -2.4326 0.8540 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6853 -2.8246 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7279 -3.4845 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2356 -4.6470 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -3.3706 0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5476 -4.1463 1.1084 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2202 -4.8628 0.0757 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 -4.3422 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 -4.0504 -1.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 -7.1232 -3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3681 -6.5069 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 -7.4674 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -5.4627 -4.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 -5.3679 -3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7653 -3.3320 -3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6378 -5.3612 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0486 -1.6125 -3.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 -1.8463 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 -0.4006 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 -1.0499 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -3.9051 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 -2.3872 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 -1.1827 3.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 -1.3121 5.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8130 -3.0649 5.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7980 -4.7588 3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2029 -4.7093 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 -4.5666 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 -4.5687 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 -4.1609 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1487 -1.6270 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 -1.3372 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 0.3231 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 -0.6368 -4.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2087 1.0796 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3793 -0.7275 -2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4521 1.0527 -2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1026 2.4591 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 4.2596 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4069 4.8127 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4802 3.9968 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8399 3.0806 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5025 3.1597 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1950 4.3084 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7629 2.5827 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 0.3142 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 1.3400 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1876 -0.0016 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 4.1308 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 2.9811 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5288 4.5770 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2711 6.2002 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 7.3799 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 6.1030 -4.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9454 3.7925 -4.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 2.6843 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 3.0223 4.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 4.9094 4.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0030 5.4980 4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4768 5.4809 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4064 2.7185 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 5.1533 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 5.5871 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9738 4.6470 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 3.7463 3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5977 0.5419 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3706 2.7513 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9108 3.8380 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 4.4679 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 3.2892 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9042 2.5137 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1504 1.6073 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3677 -0.8531 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4323 -0.5056 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3718 0.7000 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7077 -0.1770 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1150 -0.9905 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5001 0.3474 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8659 -1.2878 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1486 -2.3108 -2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8005 -3.0721 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2596 -2.3651 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1780 -3.6791 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3502 -2.0141 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2696 -3.2249 2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 -2.3199 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 -3.4634 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 -4.9380 1.5289 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
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55 57 1 0 0 0 0
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57 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
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65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
64 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 3 1 0 0 0 0
11 7 1 0 0 0 0
19 14 1 0 0 0 0
28 24 1 0 0 0 0
46 41 1 0 0 0 0
77 73 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 0 0 0 0
2 82 1 0 0 0 0
3 83 1 6 0 0 0
4 84 1 0 0 0 0
7 85 1 6 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
12 88 1 1 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
17 93 1 0 0 0 0
18 94 1 0 0 0 0
19 95 1 0 0 0 0
21 96 1 0 0 0 0
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74156 1 0 0 0 0
M END
3D MOL for NP0009545 (Grassypeptolide C)
RDKit 3D
156161 0 0 0 0 0 0 0 0999 V2000
2.5088 -6.7001 -2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 -5.4626 -3.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 -4.2195 -2.8806 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9558 -4.3805 -2.8824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -3.5253 -3.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 -3.8068 -4.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -2.2838 -2.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6368 -1.4951 -1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -1.8414 -0.1775 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4099 -2.2163 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 -2.6148 -1.6096 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 -2.0970 0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1953 -2.8745 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1788 -2.9227 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -1.9848 3.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 -2.0576 4.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0921 -3.0251 4.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0680 -3.9721 3.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 -3.9070 2.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 -2.5941 -0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -4.0423 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9924 -1.9307 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 -2.3207 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -0.9710 -1.4719 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4763 -0.4960 -2.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 0.1301 -3.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8003 0.2525 -2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1864 0.2002 -1.2353 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4014 1.0622 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5223 0.8295 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 2.1798 0.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7251 3.4596 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2276 3.8322 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5333 3.3162 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 1.7981 0.8829 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 0.7841 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 2.1610 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0709 3.2828 0.8431 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2806 3.8113 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0795 2.7391 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6713 2.7258 2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.9775 3.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 3.5299 3.5004 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0911 4.9075 3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 3.4909 2.5431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9210 4.7836 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 3.0563 3.2005 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 1.8894 3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 1.1298 4.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 1.3413 1.8204 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3569 2.3864 0.7228 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1872 3.5657 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 1.8499 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
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74155 1 0
74156 1 0
M END
3D SDF for NP0009545 (Grassypeptolide C)
Mrv1652307012120333D
156161 0 0 0 0 999 V2000
2.5088 -6.7001 -2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4780 3.5299 3.5004 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9210 4.7836 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 3.0563 3.2005 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.3569 2.3864 0.7228 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1872 3.5657 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 1.8499 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5712 0.8663 2.2019 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1376 -0.3831 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2356 -4.6470 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -3.3706 0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5476 -4.1463 1.1084 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2202 -4.8628 0.0757 S 0 0 0 0 0 0 0 0 0 0 0 0
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3.9232 -2.3199 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 -3.4634 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 -4.9380 1.5289 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 1 0 0 0 0
10 11 2 0 0 0 0
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12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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18 19 2 0 0 0 0
12 20 1 0 0 0 0
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20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
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25 26 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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
31 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
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40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
39 47 1 0 0 0 0
47 48 1 0 0 0 0
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48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
57 61 1 0 0 0 0
61 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
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
64 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 3 1 0 0 0 0
11 7 1 0 0 0 0
19 14 1 0 0 0 0
28 24 1 0 0 0 0
46 41 1 0 0 0 0
77 73 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 0 0 0 0
2 82 1 0 0 0 0
3 83 1 6 0 0 0
4 84 1 0 0 0 0
7 85 1 6 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
12 88 1 1 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
17 93 1 0 0 0 0
18 94 1 0 0 0 0
19 95 1 0 0 0 0
21 96 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
24 99 1 6 0 0 0
25100 1 0 0 0 0
25101 1 0 0 0 0
26102 1 0 0 0 0
26103 1 0 0 0 0
27104 1 0 0 0 0
27105 1 0 0 0 0
31106 1 1 0 0 0
32107 1 1 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
33110 1 0 0 0 0
34111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
36116 1 0 0 0 0
39117 1 1 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
42120 1 0 0 0 0
43121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 0 0 0 0
50125 1 1 0 0 0
51126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
52129 1 6 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
54133 1 0 0 0 0
57134 1 6 0 0 0
58135 1 6 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
60139 1 0 0 0 0
61140 1 0 0 0 0
64141 1 6 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
66144 1 6 0 0 0
67145 1 0 0 0 0
67146 1 0 0 0 0
67147 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
68150 1 0 0 0 0
70151 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
73154 1 6 0 0 0
74155 1 0 0 0 0
74156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009545
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([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])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H79N9O10S2/c1-12-38-50-60-40(30-76-50)52(70)62(9)42(26-31(2)3)48(68)61-45(35(8)66)49(69)57-34(7)33(6)56(74)75-44(28-37-22-17-14-18-23-37)54(72)64(11)46(32(4)5)55(73)65-25-19-24-41(65)53(71)63(10)43(27-36-20-15-13-16-21-36)51-59-39(29-77-51)47(67)58-38/h13-18,20-23,31-35,38-46,66H,12,19,24-30H2,1-11H3,(H,57,69)(H,58,67)(H,61,68)/t33-,34-,35-,38-,39+,40+,41+,42-,43+,44+,45-,46+/m1/s1
> <INCHI_KEY>
KUUZFDUZAFJFSJ-WLXMMAAGSA-N
> <FORMULA>
C56H79N9O10S2
> <MOLECULAR_WEIGHT>
1102.42
> <EXACT_MASS>
1101.539132128
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
116.95779854071085
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5R,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-18-(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),8(38)-dien-4,11,17,20,23,27,30,33-octone
> <ALOGPS_LOGP>
4.13
> <JCHEM_LOGP>
4.146138503666666
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.62249297520328
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.853671331263552
> <JCHEM_PKA_STRONGEST_BASIC>
1.8601649484551737
> <JCHEM_POLAR_SURFACE_AREA>
239.79000000000002
> <JCHEM_REFRACTIVITY>
294.56650000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.30e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-18-isopropyl-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),8(38)-dien-4,11,17,20,23,27,30,33-octone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009545 (Grassypeptolide C)
RDKit 3D
156161 0 0 0 0 0 0 0 0999 V2000
2.5088 -6.7001 -2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 -5.4626 -3.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1788 -2.9227 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2447 1.9775 3.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 3.5299 3.5004 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0911 4.9075 3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 3.4909 2.5431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9210 4.7836 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 3.0563 3.2005 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 1.8894 3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 1.1298 4.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 1.3413 1.8204 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3569 2.3864 0.7228 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1872 3.5657 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 1.8499 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5712 0.8663 2.2019 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1376 -0.3831 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5327 -1.0277 3.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 -1.0242 0.6189 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.7893 -0.7261 -2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -2.2407 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5384 -2.4326 0.8540 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6853 -2.8246 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7279 -3.4845 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2356 -4.6470 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -3.3706 0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5476 -4.1463 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 -4.8628 0.0757 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 -4.3422 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 -4.0504 -1.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 -7.1232 -3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3110 -7.4674 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8324 3.0223 4.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0030 5.4980 4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4064 2.7185 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2337 5.5871 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9738 4.6470 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 3.7463 3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5977 0.5419 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3706 2.7513 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9108 3.8380 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 4.4679 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 3.2892 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9042 2.5137 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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75 76 1 0
76 77 2 0
76 3 1 0
11 7 1 0
19 14 1 0
28 24 1 0
46 41 1 0
77 73 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 6
4 84 1 0
7 85 1 6
8 86 1 0
8 87 1 0
12 88 1 1
13 89 1 0
13 90 1 0
15 91 1 0
16 92 1 0
17 93 1 0
18 94 1 0
19 95 1 0
21 96 1 0
21 97 1 0
21 98 1 0
24 99 1 6
25100 1 0
25101 1 0
26102 1 0
26103 1 0
27104 1 0
27105 1 0
31106 1 1
32107 1 1
33108 1 0
33109 1 0
33110 1 0
34111 1 0
34112 1 0
34113 1 0
36114 1 0
36115 1 0
36116 1 0
39117 1 1
40118 1 0
40119 1 0
42120 1 0
43121 1 0
44122 1 0
45123 1 0
46124 1 0
50125 1 1
51126 1 0
51127 1 0
51128 1 0
52129 1 6
53130 1 0
53131 1 0
53132 1 0
54133 1 0
57134 1 6
58135 1 6
59136 1 0
59137 1 0
59138 1 0
60139 1 0
61140 1 0
64141 1 6
65142 1 0
65143 1 0
66144 1 6
67145 1 0
67146 1 0
67147 1 0
68148 1 0
68149 1 0
68150 1 0
70151 1 0
70152 1 0
70153 1 0
73154 1 6
74155 1 0
74156 1 0
M END
PDB for NP0009545 (Grassypeptolide C)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 2.509 -6.700 -2.924 0.00 0.00 C+0 HETATM 2 C UNK 0 2.918 -5.463 -3.644 0.00 0.00 C+0 HETATM 3 C UNK 0 2.383 -4.220 -2.881 0.00 0.00 C+0 HETATM 4 N UNK 0 0.956 -4.380 -2.882 0.00 0.00 N+0 HETATM 5 C UNK 0 -0.077 -3.525 -3.253 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.779 -3.807 -4.327 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.500 -2.284 -2.552 0.00 0.00 C+0 HETATM 8 C UNK 0 0.637 -1.495 -1.976 0.00 0.00 C+0 HETATM 9 S UNK 0 0.325 -1.841 -0.178 0.00 0.00 S+0 HETATM 10 C UNK 0 -1.410 -2.216 -0.447 0.00 0.00 C+0 HETATM 11 N UNK 0 -1.480 -2.615 -1.610 0.00 0.00 N+0 HETATM 12 C UNK 0 -2.595 -2.097 0.455 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.195 -2.874 1.694 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.179 -2.923 2.781 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.190 -1.985 3.796 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.122 -2.058 4.800 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.092 -3.025 4.895 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.068 -3.972 3.858 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.136 -3.907 2.844 0.00 0.00 C+0 HETATM 20 N UNK 0 -3.784 -2.594 -0.202 0.00 0.00 N+0 HETATM 21 C UNK 0 -3.686 -4.042 -0.585 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.992 -1.931 -0.512 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.965 -2.321 0.294 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.408 -0.971 -1.472 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.476 -0.496 -2.543 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.552 0.130 -3.475 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.800 0.253 -2.627 0.00 0.00 C+0 HETATM 28 N UNK 0 -6.186 0.200 -1.235 0.00 0.00 N+0 HETATM 29 C UNK 0 -6.401 1.062 -0.155 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.522 0.830 0.458 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.589 2.180 0.404 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.725 3.460 -0.330 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.228 3.832 -0.204 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.533 3.316 -1.826 0.00 0.00 C+0 HETATM 35 N UNK 0 -4.280 1.798 0.883 0.00 0.00 N+0 HETATM 36 C UNK 0 -4.487 0.784 1.986 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.006 2.161 0.517 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.434 1.344 -0.313 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.071 3.283 0.843 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.281 3.811 -0.318 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.005 4.392 -1.450 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.445 5.732 -1.361 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.040 6.340 -2.427 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.226 5.661 -3.609 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.798 4.333 -3.716 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.194 3.716 -2.637 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.079 2.739 1.708 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.671 2.726 2.933 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.245 1.978 3.821 0.00 0.00 O+0 HETATM 50 C UNK 0 0.478 3.530 3.500 0.00 0.00 C+0 HETATM 51 C UNK 0 0.091 4.907 3.879 0.00 0.00 C+0 HETATM 52 C UNK 0 1.652 3.491 2.543 0.00 0.00 C+0 HETATM 53 C UNK 0 1.921 4.784 1.835 0.00 0.00 C+0 HETATM 54 N UNK 0 2.864 3.056 3.200 0.00 0.00 N+0 HETATM 55 C UNK 0 3.587 1.889 3.031 0.00 0.00 C+0 HETATM 56 O UNK 0 3.744 1.130 4.074 0.00 0.00 O+0 HETATM 57 C UNK 0 4.235 1.341 1.820 0.00 0.00 C+0 HETATM 58 C UNK 0 4.357 2.386 0.723 0.00 0.00 C+0 HETATM 59 C UNK 0 5.187 3.566 1.200 0.00 0.00 C+0 HETATM 60 O UNK 0 4.965 1.850 -0.417 0.00 0.00 O+0 HETATM 61 N UNK 0 5.571 0.866 2.202 0.00 0.00 N+0 HETATM 62 C UNK 0 6.138 -0.383 1.975 0.00 0.00 C+0 HETATM 63 O UNK 0 6.533 -1.028 3.016 0.00 0.00 O+0 HETATM 64 C UNK 0 6.322 -1.024 0.619 0.00 0.00 C+0 HETATM 65 C UNK 0 7.504 -0.425 -0.046 0.00 0.00 C+0 HETATM 66 C UNK 0 7.868 -0.887 -1.397 0.00 0.00 C+0 HETATM 67 C UNK 0 6.789 -0.726 -2.427 0.00 0.00 C+0 HETATM 68 C UNK 0 8.496 -2.241 -1.493 0.00 0.00 C+0 HETATM 69 N UNK 0 6.538 -2.433 0.854 0.00 0.00 N+0 HETATM 70 C UNK 0 7.685 -2.825 1.683 0.00 0.00 C+0 HETATM 71 C UNK 0 5.728 -3.485 0.363 0.00 0.00 C+0 HETATM 72 O UNK 0 6.236 -4.647 0.200 0.00 0.00 O+0 HETATM 73 C UNK 0 4.290 -3.371 0.006 0.00 0.00 C+0 HETATM 74 C UNK 0 3.548 -4.146 1.108 0.00 0.00 C+0 HETATM 75 S UNK 0 2.220 -4.863 0.076 0.00 0.00 S+0 HETATM 76 C UNK 0 2.909 -4.342 -1.500 0.00 0.00 C+0 HETATM 77 N UNK 0 4.108 -4.050 -1.216 0.00 0.00 N+0 HETATM 78 H UNK 0 1.539 -7.123 -3.259 0.00 0.00 H+0 HETATM 79 H UNK 0 2.368 -6.507 -1.833 0.00 0.00 H+0 HETATM 80 H UNK 0 3.311 -7.467 -3.014 0.00 0.00 H+0 HETATM 81 H UNK 0 2.437 -5.463 -4.649 0.00 0.00 H+0 HETATM 82 H UNK 0 4.004 -5.368 -3.828 0.00 0.00 H+0 HETATM 83 H UNK 0 2.765 -3.332 -3.413 0.00 0.00 H+0 HETATM 84 H UNK 0 0.638 -5.361 -2.557 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.049 -1.613 -3.304 0.00 0.00 H+0 HETATM 86 H UNK 0 1.634 -1.846 -2.151 0.00 0.00 H+0 HETATM 87 H UNK 0 0.502 -0.401 -2.142 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.688 -1.050 0.789 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.851 -3.905 1.494 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.272 -2.387 2.160 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.455 -1.183 3.813 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.141 -1.312 5.617 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.813 -3.065 5.691 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.798 -4.759 3.863 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.203 -4.709 2.084 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.959 -4.567 0.061 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.646 -4.569 -0.419 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.321 -4.161 -1.620 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.149 -1.627 -2.183 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.000 -1.337 -3.084 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.818 0.323 -2.313 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.776 -0.637 -4.261 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.209 1.080 -3.906 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.379 -0.728 -2.691 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.452 1.053 -2.828 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.103 2.459 1.414 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.188 4.260 0.138 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.407 4.813 -0.713 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.480 3.997 0.861 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.840 3.081 -0.694 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.503 3.160 -2.374 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.195 4.308 -2.167 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.763 2.583 -2.083 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.574 0.314 2.316 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.016 1.340 2.801 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.188 -0.002 1.640 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.541 4.131 1.362 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.608 2.981 -0.737 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.529 4.577 0.003 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.271 6.200 -0.395 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.364 7.380 -2.315 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.688 6.103 -4.469 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.945 3.793 -4.660 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.866 2.684 -2.741 0.00 0.00 H+0 HETATM 125 H UNK 0 0.832 3.022 4.424 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.467 4.909 4.865 0.00 0.00 H+0 HETATM 127 H UNK 0 1.003 5.498 4.100 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.477 5.481 3.115 0.00 0.00 H+0 HETATM 129 H UNK 0 1.406 2.719 1.731 0.00 0.00 H+0 HETATM 130 H UNK 0 2.937 5.153 2.162 0.00 0.00 H+0 HETATM 131 H UNK 0 1.234 5.587 2.116 0.00 0.00 H+0 HETATM 132 H UNK 0 1.974 4.647 0.723 0.00 0.00 H+0 HETATM 133 H UNK 0 3.236 3.746 3.932 0.00 0.00 H+0 HETATM 134 H UNK 0 3.598 0.542 1.418 0.00 0.00 H+0 HETATM 135 H UNK 0 3.371 2.751 0.410 0.00 0.00 H+0 HETATM 136 H UNK 0 4.911 3.838 2.240 0.00 0.00 H+0 HETATM 137 H UNK 0 5.058 4.468 0.579 0.00 0.00 H+0 HETATM 138 H UNK 0 6.273 3.289 1.198 0.00 0.00 H+0 HETATM 139 H UNK 0 4.904 2.514 -1.148 0.00 0.00 H+0 HETATM 140 H UNK 0 6.150 1.607 2.726 0.00 0.00 H+0 HETATM 141 H UNK 0 5.368 -0.853 0.084 0.00 0.00 H+0 HETATM 142 H UNK 0 8.432 -0.506 0.613 0.00 0.00 H+0 HETATM 143 H UNK 0 7.372 0.700 -0.099 0.00 0.00 H+0 HETATM 144 H UNK 0 8.708 -0.177 -1.800 0.00 0.00 H+0 HETATM 145 H UNK 0 7.115 -0.991 -3.440 0.00 0.00 H+0 HETATM 146 H UNK 0 6.500 0.347 -2.438 0.00 0.00 H+0 HETATM 147 H UNK 0 5.866 -1.288 -2.119 0.00 0.00 H+0 HETATM 148 H UNK 0 9.149 -2.311 -2.429 0.00 0.00 H+0 HETATM 149 H UNK 0 7.801 -3.072 -1.459 0.00 0.00 H+0 HETATM 150 H UNK 0 9.260 -2.365 -0.668 0.00 0.00 H+0 HETATM 151 H UNK 0 8.178 -3.679 1.161 0.00 0.00 H+0 HETATM 152 H UNK 0 8.350 -2.014 1.937 0.00 0.00 H+0 HETATM 153 H UNK 0 7.270 -3.225 2.640 0.00 0.00 H+0 HETATM 154 H UNK 0 3.923 -2.320 0.025 0.00 0.00 H+0 HETATM 155 H UNK 0 3.089 -3.463 1.850 0.00 0.00 H+0 HETATM 156 H UNK 0 4.166 -4.938 1.529 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 76 83 CONECT 4 3 5 84 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 85 CONECT 8 7 9 86 87 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 7 CONECT 12 10 13 20 88 CONECT 13 12 14 89 90 CONECT 14 13 15 19 CONECT 15 14 16 91 CONECT 16 15 17 92 CONECT 17 16 18 93 CONECT 18 17 19 94 CONECT 19 18 14 95 CONECT 20 12 21 22 CONECT 21 20 96 97 98 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 28 99 CONECT 25 24 26 100 101 CONECT 26 25 27 102 103 CONECT 27 26 28 104 105 CONECT 28 27 29 24 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 35 106 CONECT 32 31 33 34 107 CONECT 33 32 108 109 110 CONECT 34 32 111 112 113 CONECT 35 31 36 37 CONECT 36 35 114 115 116 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 47 117 CONECT 40 39 41 118 119 CONECT 41 40 42 46 CONECT 42 41 43 120 CONECT 43 42 44 121 CONECT 44 43 45 122 CONECT 45 44 46 123 CONECT 46 45 41 124 CONECT 47 39 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 52 125 CONECT 51 50 126 127 128 CONECT 52 50 53 54 129 CONECT 53 52 130 131 132 CONECT 54 52 55 133 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 61 134 CONECT 58 57 59 60 135 CONECT 59 58 136 137 138 CONECT 60 58 139 CONECT 61 57 62 140 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 69 141 CONECT 65 64 66 142 143 CONECT 66 65 67 68 144 CONECT 67 66 145 146 147 CONECT 68 66 148 149 150 CONECT 69 64 70 71 CONECT 70 69 151 152 153 CONECT 71 69 72 73 CONECT 72 71 CONECT 73 71 74 77 154 CONECT 74 73 75 155 156 CONECT 75 74 76 CONECT 76 75 77 3 CONECT 77 76 73 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 12 CONECT 89 13 CONECT 90 13 CONECT 91 15 CONECT 92 16 CONECT 93 17 CONECT 94 18 CONECT 95 19 CONECT 96 21 CONECT 97 21 CONECT 98 21 CONECT 99 24 CONECT 100 25 CONECT 101 25 CONECT 102 26 CONECT 103 26 CONECT 104 27 CONECT 105 27 CONECT 106 31 CONECT 107 32 CONECT 108 33 CONECT 109 33 CONECT 110 33 CONECT 111 34 CONECT 112 34 CONECT 113 34 CONECT 114 36 CONECT 115 36 CONECT 116 36 CONECT 117 39 CONECT 118 40 CONECT 119 40 CONECT 120 42 CONECT 121 43 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 50 CONECT 126 51 CONECT 127 51 CONECT 128 51 CONECT 129 52 CONECT 130 53 CONECT 131 53 CONECT 132 53 CONECT 133 54 CONECT 134 57 CONECT 135 58 CONECT 136 59 CONECT 137 59 CONECT 138 59 CONECT 139 60 CONECT 140 61 CONECT 141 64 CONECT 142 65 CONECT 143 65 CONECT 144 66 CONECT 145 67 CONECT 146 67 CONECT 147 67 CONECT 148 68 CONECT 149 68 CONECT 150 68 CONECT 151 70 CONECT 152 70 CONECT 153 70 CONECT 154 73 CONECT 155 74 CONECT 156 74 MASTER 0 0 0 0 0 0 0 0 156 0 322 0 END SMILES for NP0009545 (Grassypeptolide C)[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([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])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0009545 (Grassypeptolide C)InChI=1S/C56H79N9O10S2/c1-12-38-50-60-40(30-76-50)52(70)62(9)42(26-31(2)3)48(68)61-45(35(8)66)49(69)57-34(7)33(6)56(74)75-44(28-37-22-17-14-18-23-37)54(72)64(11)46(32(4)5)55(73)65-25-19-24-41(65)53(71)63(10)43(27-36-20-15-13-16-21-36)51-59-39(29-77-51)47(67)58-38/h13-18,20-23,31-35,38-46,66H,12,19,24-30H2,1-11H3,(H,57,69)(H,58,67)(H,61,68)/t33-,34-,35-,38-,39+,40+,41+,42-,43+,44+,45-,46+/m1/s1 3D Structure for NP0009545 (Grassypeptolide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H79N9O10S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1102.4200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1101.53913 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5R,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-18-(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),8(38)-dien-4,11,17,20,23,27,30,33-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5R,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-18-isopropyl-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),8(38)-dien-4,11,17,20,23,27,30,33-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H79N9O10S2/c1-12-38-50-60-40(30-76-50)52(70)62(9)42(26-31(2)3)48(68)61-45(35(8)66)49(69)57-34(7)33(6)56(74)75-44(28-37-22-17-14-18-23-37)54(72)64(11)46(32(4)5)55(73)65-25-19-24-41(65)53(71)63(10)43(27-36-20-15-13-16-21-36)51-59-39(29-77-51)47(67)58-38/h13-18,20-23,31-35,38-46,66H,12,19,24-30H2,1-11H3,(H,57,69)(H,58,67)(H,61,68)/t33-,34-,35-,38-,39+,40+,41+,42-,43+,44+,45-,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KUUZFDUZAFJFSJ-WLXMMAAGSA-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 | NPA002282 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26612923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 50907342 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
