Showing NP-Card for Trichormamide B (NP0013161)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:36:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013161 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichormamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichormamide B is found in Trichormus sp. UIC 10339. Trichormamide B was first documented in 2014 (PMID: 25089652). Based on a literature review very few articles have been published on Trichormamide B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013161 (Trichormamide B)
Mrv1652307042106553D
217219 0 0 0 0 999 V2000
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42159 1 0 0 0 0
42160 1 0 0 0 0
45161 1 0 0 0 0
46162 1 6 0 0 0
47163 1 0 0 0 0
47164 1 0 0 0 0
48165 1 0 0 0 0
48166 1 0 0 0 0
50167 1 0 0 0 0
50168 1 0 0 0 0
55169 1 0 0 0 0
55170 1 0 0 0 0
55171 1 0 0 0 0
56172 1 6 0 0 0
57173 1 1 0 0 0
58174 1 0 0 0 0
58175 1 0 0 0 0
58176 1 0 0 0 0
59177 1 0 0 0 0
59178 1 0 0 0 0
60179 1 0 0 0 0
60180 1 0 0 0 0
60181 1 0 0 0 0
63182 1 0 0 0 0
64183 1 1 0 0 0
65184 1 0 0 0 0
65185 1 0 0 0 0
66186 1 0 0 0 0
69187 1 0 0 0 0
70188 1 1 0 0 0
71189 1 6 0 0 0
72190 1 0 0 0 0
72191 1 0 0 0 0
72192 1 0 0 0 0
73193 1 0 0 0 0
77194 1 0 0 0 0
77195 1 0 0 0 0
78196 1 0 0 0 0
78197 1 0 0 0 0
79198 1 0 0 0 0
79199 1 0 0 0 0
80200 1 6 0 0 0
83201 1 0 0 0 0
84202 1 1 0 0 0
85203 1 0 0 0 0
85204 1 0 0 0 0
87205 1 0 0 0 0
88206 1 0 0 0 0
90207 1 0 0 0 0
91208 1 0 0 0 0
92209 1 0 0 0 0
95210 1 0 0 0 0
96211 1 6 0 0 0
97212 1 1 0 0 0
98213 1 0 0 0 0
98214 1 0 0 0 0
98215 1 0 0 0 0
99216 1 0 0 0 0
102217 1 0 0 0 0
M END
3D MOL for NP0013161 (Trichormamide B)
RDKit 3D
217219 0 0 0 0 0 0 0 0999 V2000
11.2785 -3.8627 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0725 -3.1580 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6559 -3.3441 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6849 -2.7580 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8806 -1.2884 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9021 -0.7564 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5141 -1.0364 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 -0.5158 1.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1062 -0.9975 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0844 -2.4742 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -2.7084 2.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 -3.5448 0.4966 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -4.1047 -0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6027 -5.4963 -0.7753 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9751 -5.3030 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 -6.3434 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 -7.7239 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -3.9710 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -2.8611 -0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 -4.6842 0.7291 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 -5.7135 0.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2687 -6.4738 -0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4632 -5.7856 -1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 -7.7409 -0.7714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1552 -8.6964 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 -8.4128 -2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 -5.2583 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2560 -4.1520 1.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -5.7294 1.2019 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 -5.8757 0.2146 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7398 -6.9357 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9713 -8.2627 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5059 -8.5800 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 -4.5995 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5810 -3.6229 -0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7732 -4.3074 -0.4093 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9216 -4.3868 0.4593 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2226 -4.6245 -0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.3854 -5.9847 -0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7140 -6.0733 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4548 -7.0323 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0302 -3.3523 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0595 -3.8425 2.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1083 -1.9724 1.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1993 -1.0283 0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4057 -0.2162 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7070 -0.9033 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1447 -1.8293 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3075 -2.6391 1.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6397 -1.9914 2.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9158 -0.2134 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -1.0180 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6769 1.1210 0.6777 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 1.4839 1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0302 2.2462 -0.1689 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9672 3.2049 0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6218 3.9228 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4450 4.1667 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1654 3.4759 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8747 2.7804 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 1.8356 -1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2847 4.0340 -0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 4.7747 -0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0787 6.1518 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0895 6.8734 -1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0803 4.8446 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 3.6753 -0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 5.9552 -0.9311 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 6.9938 -0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1935 6.4835 1.1956 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0376 7.6311 2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1608 5.6753 1.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 8.0905 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 8.6993 -1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 8.5843 -0.6347 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7106 9.9010 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7379 9.4319 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 7.9957 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4265 7.9215 -0.9388 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3640 6.6690 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 6.7588 -2.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 5.4100 -1.3354 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2368 4.9121 -1.2484 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2629 5.4203 -2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 6.8274 -2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5668 7.3509 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8917 8.6844 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3311 9.5319 -2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6847 10.8846 -2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 9.0253 -3.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0680 7.6791 -3.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2415 3.4056 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 2.8960 -1.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 2.5371 -1.0584 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0771 2.3444 0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1016 3.4261 0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8423 3.1287 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0474 3.4968 -0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 2.0006 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4217 2.8962 1.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 0.8538 2.1271 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2588 -4.3850 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2628 -3.1102 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5255 -4.6753 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3027 -2.0840 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7369 -3.6261 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4033 -4.4241 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4709 -2.8526 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7531 -3.2541 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6784 -2.8865 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9259 -0.9949 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7015 -0.8197 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1354 0.3115 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0351 -1.3105 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4135 -2.1744 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3495 -0.8953 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4355 -1.1433 2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -0.7234 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 -0.5324 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0632 -4.0870 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3102 -3.5269 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9740 -5.9266 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7999 -5.5125 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 -5.9343 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 -4.2586 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 -5.8764 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 -6.5057 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4435 -7.8296 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0408 -8.0006 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -8.5052 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 -4.3814 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 -6.5060 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -6.9970 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1072 -4.9952 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6243 -7.6089 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 -9.6713 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 -8.2928 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -8.8974 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 -9.4642 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 -8.4426 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6333 -7.8338 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 -6.0630 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3709 -6.3393 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1192 -6.7403 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5128 -7.1112 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5923 -9.0365 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -8.0837 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6164 -9.5333 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0442 -3.9541 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7804 -5.3853 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0602 -4.5409 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0335 -4.0204 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5957 -6.3071 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8366 -5.1782 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6221 -6.9484 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5241 -6.1315 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7293 -7.8436 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3148 -6.5949 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4721 -7.5278 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0761 -1.4291 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0515 -1.4812 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4738 0.5300 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3993 0.3756 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5273 -0.0746 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8164 -1.3156 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2347 -2.1709 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1583 -3.6093 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2583 0.6219 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1782 2.2630 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5585 1.6905 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6749 1.7863 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9185 2.5919 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1193 4.9485 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5743 4.1506 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1027 3.4898 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2065 4.8776 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 4.7575 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8105 2.6949 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4353 3.0006 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8648 4.1690 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4184 4.5818 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 4.3460 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 5.9265 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 6.6844 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5964 7.7080 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 6.0831 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 7.4823 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 5.9071 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 8.5764 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 7.5992 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 7.6308 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 6.2089 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 10.3002 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 10.6205 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6594 10.0479 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2652 9.4315 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 7.9113 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7227 7.2447 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 8.6855 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 4.6544 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 5.1454 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 5.0533 -3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2115 4.8535 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9982 6.6632 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 9.0587 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1672 11.5784 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9173 9.6528 -3.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 7.3354 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5619 1.8859 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7334 1.4335 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6288 4.4325 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0014 4.0433 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8118 2.6353 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2525 2.3987 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6983 2.9759 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4751 1.0792 3.1832 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 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
13 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
21 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
30 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
37 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
46 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
56 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
64 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
70 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 2 0
87 88 1 0
88 89 2 0
89 90 1 0
89 91 1 0
91 92 2 0
84 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
97 99 1 0
96100 1 0
100101 2 0
100102 1 0
102 8 1 0
80 76 1 0
92 86 1 0
1103 1 0
1104 1 0
1105 1 0
2106 1 0
2107 1 0
3108 1 0
3109 1 0
4110 1 0
4111 1 0
5112 1 0
5113 1 0
6114 1 0
6115 1 0
7116 1 0
7117 1 0
8118 1 1
9119 1 0
9120 1 0
12121 1 0
13122 1 6
14123 1 6
15124 1 0
15125 1 0
15126 1 0
16127 1 0
16128 1 0
17129 1 0
17130 1 0
17131 1 0
20132 1 0
21133 1 1
22134 1 1
23135 1 0
24136 1 6
25137 1 0
25138 1 0
25139 1 0
26140 1 0
26141 1 0
26142 1 0
29143 1 0
30144 1 6
31145 1 0
31146 1 0
32147 1 0
32148 1 0
33149 1 0
36150 1 0
37151 1 1
38152 1 1
39153 1 0
40154 1 6
41155 1 0
41156 1 0
41157 1 0
42158 1 0
42159 1 0
42160 1 0
45161 1 0
46162 1 6
47163 1 0
47164 1 0
48165 1 0
48166 1 0
50167 1 0
50168 1 0
55169 1 0
55170 1 0
55171 1 0
56172 1 6
57173 1 1
58174 1 0
58175 1 0
58176 1 0
59177 1 0
59178 1 0
60179 1 0
60180 1 0
60181 1 0
63182 1 0
64183 1 1
65184 1 0
65185 1 0
66186 1 0
69187 1 0
70188 1 1
71189 1 6
72190 1 0
72191 1 0
72192 1 0
73193 1 0
77194 1 0
77195 1 0
78196 1 0
78197 1 0
79198 1 0
79199 1 0
80200 1 6
83201 1 0
84202 1 1
85203 1 0
85204 1 0
87205 1 0
88206 1 0
90207 1 0
91208 1 0
92209 1 0
95210 1 0
96211 1 6
97212 1 1
98213 1 0
98214 1 0
98215 1 0
99216 1 0
102217 1 0
M END
3D SDF for NP0013161 (Trichormamide B)
Mrv1652307042106553D
217219 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0013161
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])O[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H115N13O20/c1-13-16-17-18-19-21-42-33-50(89)76-51(37(8)14-2)63(96)80-55(58(91)36(6)7)65(98)72-44(29-31-83)59(92)79-54(57(90)35(4)5)66(99)73-45(27-28-49(70)88)68(101)81(12)56(38(9)15-3)67(100)75-47(34-84)61(94)78-53(40(11)86)69(102)82-30-20-22-48(82)62(95)74-46(32-41-23-25-43(87)26-24-41)60(93)77-52(39(10)85)64(97)71-42/h23-26,35-40,42,44-48,51-58,83-87,90-91H,13-22,27-34H2,1-12H3,(H2,70,88)(H,71,97)(H,72,98)(H,73,99)(H,74,95)(H,75,100)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,96)/t37-,38-,39+,40+,42+,44-,45-,46+,47+,48-,51-,52-,53-,54+,55+,56-,57-,58-/m0/s1
> <INCHI_KEY>
MSGPXZILSHWDOB-ZXSGCDKOSA-N
> <FORMULA>
C69H115N13O20
> <MOLECULAR_WEIGHT>
1446.75
> <EXACT_MASS>
1445.838133155
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
217
> <JCHEM_AVERAGE_POLARIZABILITY>
155.45428622654907
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,39aS)-13,28-bis[(2S)-butan-2-yl]-9-heptyl-16-(1-hydroxy-2-methylpropyl)-22-[(1S)-1-hydroxy-2-methylpropyl]-19-(2-hydroxyethyl)-6,34-bis[(1R)-1-hydroxyethyl]-31-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-methyl-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-octatriacontahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide
> <ALOGPS_LOGP>
1.16
> <JCHEM_LOGP>
-3.0351111056666644
> <ALOGPS_LOGS>
-3.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.173949803586705
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.493761578157624
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759674
> <JCHEM_POLAR_SURFACE_AREA>
516.3199999999999
> <JCHEM_REFRACTIVITY>
368.50760000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,39aS)-13,28-bis[(2S)-butan-2-yl]-9-heptyl-16-(1-hydroxy-2-methylpropyl)-22-[(1S)-1-hydroxy-2-methylpropyl]-19-(2-hydroxyethyl)-6,34-bis[(1R)-1-hydroxyethyl]-31-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-methyl-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-hexacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013161 (Trichormamide B)
RDKit 3D
217219 0 0 0 0 0 0 0 0999 V2000
11.2785 -3.8627 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0013161 (Trichormamide B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 11.278 -3.863 0.915 0.00 0.00 C+0 HETATM 2 C UNK 0 11.072 -3.158 -0.419 0.00 0.00 C+0 HETATM 3 C UNK 0 9.656 -3.344 -0.831 0.00 0.00 C+0 HETATM 4 C UNK 0 8.685 -2.758 0.185 0.00 0.00 C+0 HETATM 5 C UNK 0 8.881 -1.288 0.362 0.00 0.00 C+0 HETATM 6 C UNK 0 7.902 -0.756 1.386 0.00 0.00 C+0 HETATM 7 C UNK 0 6.514 -1.036 0.929 0.00 0.00 C+0 HETATM 8 C UNK 0 5.414 -0.516 1.788 0.00 0.00 C+0 HETATM 9 C UNK 0 4.106 -0.998 1.096 0.00 0.00 C+0 HETATM 10 C UNK 0 4.084 -2.474 1.367 0.00 0.00 C+0 HETATM 11 O UNK 0 4.034 -2.708 2.645 0.00 0.00 O+0 HETATM 12 N UNK 0 4.114 -3.545 0.497 0.00 0.00 N+0 HETATM 13 C UNK 0 3.137 -4.105 -0.414 0.00 0.00 C+0 HETATM 14 C UNK 0 3.603 -5.496 -0.775 0.00 0.00 C+0 HETATM 15 C UNK 0 4.975 -5.303 -1.452 0.00 0.00 C+0 HETATM 16 C UNK 0 3.857 -6.343 0.433 0.00 0.00 C+0 HETATM 17 C UNK 0 4.337 -7.724 0.035 0.00 0.00 C+0 HETATM 18 C UNK 0 1.732 -3.971 -0.015 0.00 0.00 C+0 HETATM 19 O UNK 0 1.233 -2.861 -0.523 0.00 0.00 O+0 HETATM 20 N UNK 0 0.842 -4.684 0.729 0.00 0.00 N+0 HETATM 21 C UNK 0 -0.157 -5.713 0.593 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.269 -6.474 -0.653 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.463 -5.786 -1.820 0.00 0.00 O+0 HETATM 24 C UNK 0 0.561 -7.741 -0.771 0.00 0.00 C+0 HETATM 25 C UNK 0 0.155 -8.696 0.340 0.00 0.00 C+0 HETATM 26 C UNK 0 0.154 -8.413 -2.085 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.442 -5.258 1.200 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.256 -4.152 1.882 0.00 0.00 O+0 HETATM 29 N UNK 0 -2.726 -5.729 1.202 0.00 0.00 N+0 HETATM 30 C UNK 0 -3.770 -5.876 0.215 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.740 -6.936 0.714 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.971 -8.263 0.860 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.506 -8.580 -0.411 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.430 -4.599 -0.153 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.581 -3.623 -0.246 0.00 0.00 O+0 HETATM 36 N UNK 0 -5.773 -4.307 -0.409 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.922 -4.387 0.459 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.223 -4.625 -0.304 0.00 0.00 C+0 HETATM 39 O UNK 0 -8.426 -3.655 -1.249 0.00 0.00 O+0 HETATM 40 C UNK 0 -8.385 -5.985 -0.875 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.714 -6.073 -1.660 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.455 -7.032 0.250 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.030 -3.352 1.492 0.00 0.00 C+0 HETATM 44 O UNK 0 -7.059 -3.842 2.708 0.00 0.00 O+0 HETATM 45 N UNK 0 -7.108 -1.972 1.449 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.199 -1.028 0.362 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.406 -0.216 0.457 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.707 -0.903 0.413 0.00 0.00 C+0 HETATM 49 C UNK 0 -10.145 -1.829 1.419 0.00 0.00 C+0 HETATM 50 N UNK 0 -11.307 -2.639 1.055 0.00 0.00 N+0 HETATM 51 O UNK 0 -9.640 -1.991 2.529 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.916 -0.213 0.516 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.896 -1.018 0.480 0.00 0.00 O+0 HETATM 54 N UNK 0 -5.677 1.121 0.678 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.915 1.484 1.906 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.030 2.246 -0.169 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.967 3.205 0.425 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.622 3.923 1.667 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.445 4.167 -0.646 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.165 3.476 -1.786 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.875 2.780 -0.918 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.335 1.836 -1.645 0.00 0.00 O+0 HETATM 63 N UNK 0 -4.285 4.034 -0.996 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.464 4.775 -0.050 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.079 6.152 0.094 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.090 6.873 -1.075 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.080 4.845 -0.672 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.638 3.675 -0.967 0.00 0.00 O+0 HETATM 69 N UNK 0 -1.313 5.955 -0.931 0.00 0.00 N+0 HETATM 70 C UNK 0 -0.850 6.994 -0.047 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.194 6.484 1.196 0.00 0.00 C+0 HETATM 72 C UNK 0 0.038 7.631 2.183 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.161 5.675 1.836 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.140 8.091 -0.738 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.887 8.699 -1.607 0.00 0.00 O+0 HETATM 76 N UNK 0 1.151 8.584 -0.635 0.00 0.00 N+0 HETATM 77 C UNK 0 1.711 9.901 -0.222 0.00 0.00 C+0 HETATM 78 C UNK 0 2.738 9.432 0.786 0.00 0.00 C+0 HETATM 79 C UNK 0 3.110 7.996 0.371 0.00 0.00 C+0 HETATM 80 C UNK 0 2.426 7.922 -0.939 0.00 0.00 C+0 HETATM 81 C UNK 0 2.364 6.669 -1.642 0.00 0.00 C+0 HETATM 82 O UNK 0 1.671 6.759 -2.749 0.00 0.00 O+0 HETATM 83 N UNK 0 2.909 5.410 -1.335 0.00 0.00 N+0 HETATM 84 C UNK 0 4.237 4.912 -1.248 0.00 0.00 C+0 HETATM 85 C UNK 0 5.263 5.420 -2.174 0.00 0.00 C+0 HETATM 86 C UNK 0 5.625 6.827 -2.167 0.00 0.00 C+0 HETATM 87 C UNK 0 6.567 7.351 -1.285 0.00 0.00 C+0 HETATM 88 C UNK 0 6.892 8.684 -1.380 0.00 0.00 C+0 HETATM 89 C UNK 0 6.331 9.532 -2.305 0.00 0.00 C+0 HETATM 90 O UNK 0 6.685 10.885 -2.376 0.00 0.00 O+0 HETATM 91 C UNK 0 5.399 9.025 -3.180 0.00 0.00 C+0 HETATM 92 C UNK 0 5.068 7.679 -3.089 0.00 0.00 C+0 HETATM 93 C UNK 0 4.242 3.406 -1.321 0.00 0.00 C+0 HETATM 94 O UNK 0 3.117 2.896 -1.673 0.00 0.00 O+0 HETATM 95 N UNK 0 5.297 2.537 -1.058 0.00 0.00 N+0 HETATM 96 C UNK 0 6.077 2.344 0.121 0.00 0.00 C+0 HETATM 97 C UNK 0 7.102 3.426 0.404 0.00 0.00 C+0 HETATM 98 C UNK 0 7.842 3.129 1.687 0.00 0.00 C+0 HETATM 99 O UNK 0 8.047 3.497 -0.616 0.00 0.00 O+0 HETATM 100 C UNK 0 5.292 2.001 1.332 0.00 0.00 C+0 HETATM 101 O UNK 0 4.422 2.896 1.645 0.00 0.00 O+0 HETATM 102 N UNK 0 5.400 0.854 2.127 0.00 0.00 N+0 HETATM 103 H UNK 0 12.259 -4.385 0.865 0.00 0.00 H+0 HETATM 104 H UNK 0 11.263 -3.110 1.705 0.00 0.00 H+0 HETATM 105 H UNK 0 10.525 -4.675 1.056 0.00 0.00 H+0 HETATM 106 H UNK 0 11.303 -2.084 -0.341 0.00 0.00 H+0 HETATM 107 H UNK 0 11.737 -3.626 -1.186 0.00 0.00 H+0 HETATM 108 H UNK 0 9.403 -4.424 -0.948 0.00 0.00 H+0 HETATM 109 H UNK 0 9.471 -2.853 -1.809 0.00 0.00 H+0 HETATM 110 H UNK 0 8.753 -3.254 1.156 0.00 0.00 H+0 HETATM 111 H UNK 0 7.678 -2.886 -0.311 0.00 0.00 H+0 HETATM 112 H UNK 0 9.926 -0.995 0.611 0.00 0.00 H+0 HETATM 113 H UNK 0 8.701 -0.820 -0.644 0.00 0.00 H+0 HETATM 114 H UNK 0 8.135 0.312 1.499 0.00 0.00 H+0 HETATM 115 H UNK 0 8.035 -1.311 2.353 0.00 0.00 H+0 HETATM 116 H UNK 0 6.414 -2.174 1.016 0.00 0.00 H+0 HETATM 117 H UNK 0 6.349 -0.895 -0.174 0.00 0.00 H+0 HETATM 118 H UNK 0 5.436 -1.143 2.732 0.00 0.00 H+0 HETATM 119 H UNK 0 4.206 -0.723 0.057 0.00 0.00 H+0 HETATM 120 H UNK 0 3.253 -0.532 1.597 0.00 0.00 H+0 HETATM 121 H UNK 0 5.063 -4.087 0.500 0.00 0.00 H+0 HETATM 122 H UNK 0 3.310 -3.527 -1.385 0.00 0.00 H+0 HETATM 123 H UNK 0 2.974 -5.927 -1.557 0.00 0.00 H+0 HETATM 124 H UNK 0 5.800 -5.513 -0.756 0.00 0.00 H+0 HETATM 125 H UNK 0 5.048 -5.934 -2.383 0.00 0.00 H+0 HETATM 126 H UNK 0 5.104 -4.259 -1.797 0.00 0.00 H+0 HETATM 127 H UNK 0 4.491 -5.876 1.182 0.00 0.00 H+0 HETATM 128 H UNK 0 2.861 -6.506 0.930 0.00 0.00 H+0 HETATM 129 H UNK 0 5.444 -7.830 0.191 0.00 0.00 H+0 HETATM 130 H UNK 0 4.041 -8.001 -0.985 0.00 0.00 H+0 HETATM 131 H UNK 0 3.899 -8.505 0.723 0.00 0.00 H+0 HETATM 132 H UNK 0 0.826 -4.381 1.798 0.00 0.00 H+0 HETATM 133 H UNK 0 0.202 -6.506 1.369 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.313 -6.997 -0.522 0.00 0.00 H+0 HETATM 135 H UNK 0 0.107 -4.995 -1.819 0.00 0.00 H+0 HETATM 136 H UNK 0 1.624 -7.609 -0.779 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.184 -9.671 -0.057 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.692 -8.293 0.930 0.00 0.00 H+0 HETATM 139 H UNK 0 1.052 -8.897 0.949 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.159 -9.464 -1.915 0.00 0.00 H+0 HETATM 141 H UNK 0 1.047 -8.443 -2.744 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.633 -7.834 -2.615 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.093 -6.063 2.183 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.371 -6.339 -0.747 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.119 -6.740 1.719 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.513 -7.111 -0.043 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.592 -9.037 1.311 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.057 -8.084 1.497 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.616 -9.533 -0.642 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.044 -3.954 -1.395 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.780 -5.385 0.989 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.060 -4.541 0.489 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.034 -4.020 -2.107 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.596 -6.307 -1.563 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.837 -5.178 -2.300 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.622 -6.948 -2.332 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.524 -6.131 -0.930 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.729 -7.844 0.065 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.315 -6.595 1.248 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.472 -7.528 0.172 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.076 -1.429 2.400 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.051 -1.481 -0.646 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.474 0.530 -0.412 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.399 0.376 1.417 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.527 -0.075 0.359 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.816 -1.316 -0.641 0.00 0.00 H+0 HETATM 167 H UNK 0 -12.235 -2.171 1.093 0.00 0.00 H+0 HETATM 168 H UNK 0 -11.158 -3.609 0.786 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.258 0.622 2.233 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.178 2.263 1.637 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.559 1.690 2.748 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.675 1.786 -1.006 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.918 2.592 0.633 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.119 4.949 1.640 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.574 4.151 1.854 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.103 3.490 2.600 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.207 4.878 -0.207 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.649 4.758 -1.114 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.810 2.695 -1.336 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.435 3.001 -2.439 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.865 4.169 -2.300 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.418 4.582 -1.911 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.388 4.346 0.942 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.188 5.926 0.278 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.801 6.684 1.009 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.596 7.708 -0.909 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.997 6.083 -1.949 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.801 7.482 0.341 0.00 0.00 H+0 HETATM 189 H UNK 0 0.707 5.907 1.093 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.052 8.576 1.611 0.00 0.00 H+0 HETATM 191 H UNK 0 1.011 7.599 2.664 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.718 7.631 3.001 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.819 6.209 2.337 0.00 0.00 H+0 HETATM 194 H UNK 0 2.284 10.300 -1.110 0.00 0.00 H+0 HETATM 195 H UNK 0 1.000 10.620 0.120 0.00 0.00 H+0 HETATM 196 H UNK 0 3.659 10.048 0.738 0.00 0.00 H+0 HETATM 197 H UNK 0 2.265 9.431 1.770 0.00 0.00 H+0 HETATM 198 H UNK 0 4.220 7.911 0.275 0.00 0.00 H+0 HETATM 199 H UNK 0 2.723 7.245 1.082 0.00 0.00 H+0 HETATM 200 H UNK 0 2.945 8.685 -1.618 0.00 0.00 H+0 HETATM 201 H UNK 0 2.157 4.654 -1.130 0.00 0.00 H+0 HETATM 202 H UNK 0 4.571 5.145 -0.195 0.00 0.00 H+0 HETATM 203 H UNK 0 5.011 5.053 -3.221 0.00 0.00 H+0 HETATM 204 H UNK 0 6.212 4.854 -1.961 0.00 0.00 H+0 HETATM 205 H UNK 0 6.998 6.663 -0.565 0.00 0.00 H+0 HETATM 206 H UNK 0 7.632 9.059 -0.677 0.00 0.00 H+0 HETATM 207 H UNK 0 6.167 11.578 -1.828 0.00 0.00 H+0 HETATM 208 H UNK 0 4.917 9.653 -3.941 0.00 0.00 H+0 HETATM 209 H UNK 0 4.322 7.335 -3.812 0.00 0.00 H+0 HETATM 210 H UNK 0 5.562 1.886 -1.884 0.00 0.00 H+0 HETATM 211 H UNK 0 6.733 1.434 -0.040 0.00 0.00 H+0 HETATM 212 H UNK 0 6.629 4.433 0.583 0.00 0.00 H+0 HETATM 213 H UNK 0 8.001 4.043 2.313 0.00 0.00 H+0 HETATM 214 H UNK 0 8.812 2.635 1.449 0.00 0.00 H+0 HETATM 215 H UNK 0 7.253 2.399 2.284 0.00 0.00 H+0 HETATM 216 H UNK 0 7.698 2.976 -1.376 0.00 0.00 H+0 HETATM 217 H UNK 0 5.475 1.079 3.183 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 1 3 106 107 CONECT 3 2 4 108 109 CONECT 4 3 5 110 111 CONECT 5 4 6 112 113 CONECT 6 5 7 114 115 CONECT 7 6 8 116 117 CONECT 8 7 9 102 118 CONECT 9 8 10 119 120 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 121 CONECT 13 12 14 18 122 CONECT 14 13 15 16 123 CONECT 15 14 124 125 126 CONECT 16 14 17 127 128 CONECT 17 16 129 130 131 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 132 CONECT 21 20 22 27 133 CONECT 22 21 23 24 134 CONECT 23 22 135 CONECT 24 22 25 26 136 CONECT 25 24 137 138 139 CONECT 26 24 140 141 142 CONECT 27 21 28 29 CONECT 28 27 CONECT 29 27 30 143 CONECT 30 29 31 34 144 CONECT 31 30 32 145 146 CONECT 32 31 33 147 148 CONECT 33 32 149 CONECT 34 30 35 36 CONECT 35 34 CONECT 36 34 37 150 CONECT 37 36 38 43 151 CONECT 38 37 39 40 152 CONECT 39 38 153 CONECT 40 38 41 42 154 CONECT 41 40 155 156 157 CONECT 42 40 158 159 160 CONECT 43 37 44 45 CONECT 44 43 CONECT 45 43 46 161 CONECT 46 45 47 52 162 CONECT 47 46 48 163 164 CONECT 48 47 49 165 166 CONECT 49 48 50 51 CONECT 50 49 167 168 CONECT 51 49 CONECT 52 46 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 169 170 171 CONECT 56 54 57 61 172 CONECT 57 56 58 59 173 CONECT 58 57 174 175 176 CONECT 59 57 60 177 178 CONECT 60 59 179 180 181 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 182 CONECT 64 63 65 67 183 CONECT 65 64 66 184 185 CONECT 66 65 186 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 187 CONECT 70 69 71 74 188 CONECT 71 70 72 73 189 CONECT 72 71 190 191 192 CONECT 73 71 193 CONECT 74 70 75 76 CONECT 75 74 CONECT 76 74 77 80 CONECT 77 76 78 194 195 CONECT 78 77 79 196 197 CONECT 79 78 80 198 199 CONECT 80 79 81 76 200 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 201 CONECT 84 83 85 93 202 CONECT 85 84 86 203 204 CONECT 86 85 87 92 CONECT 87 86 88 205 CONECT 88 87 89 206 CONECT 89 88 90 91 CONECT 90 89 207 CONECT 91 89 92 208 CONECT 92 91 86 209 CONECT 93 84 94 95 CONECT 94 93 CONECT 95 93 96 210 CONECT 96 95 97 100 211 CONECT 97 96 98 99 212 CONECT 98 97 213 214 215 CONECT 99 97 216 CONECT 100 96 101 102 CONECT 101 100 CONECT 102 100 8 217 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 2 CONECT 107 2 CONECT 108 3 CONECT 109 3 CONECT 110 4 CONECT 111 4 CONECT 112 5 CONECT 113 5 CONECT 114 6 CONECT 115 6 CONECT 116 7 CONECT 117 7 CONECT 118 8 CONECT 119 9 CONECT 120 9 CONECT 121 12 CONECT 122 13 CONECT 123 14 CONECT 124 15 CONECT 125 15 CONECT 126 15 CONECT 127 16 CONECT 128 16 CONECT 129 17 CONECT 130 17 CONECT 131 17 CONECT 132 20 CONECT 133 21 CONECT 134 22 CONECT 135 23 CONECT 136 24 CONECT 137 25 CONECT 138 25 CONECT 139 25 CONECT 140 26 CONECT 141 26 CONECT 142 26 CONECT 143 29 CONECT 144 30 CONECT 145 31 CONECT 146 31 CONECT 147 32 CONECT 148 32 CONECT 149 33 CONECT 150 36 CONECT 151 37 CONECT 152 38 CONECT 153 39 CONECT 154 40 CONECT 155 41 CONECT 156 41 CONECT 157 41 CONECT 158 42 CONECT 159 42 CONECT 160 42 CONECT 161 45 CONECT 162 46 CONECT 163 47 CONECT 164 47 CONECT 165 48 CONECT 166 48 CONECT 167 50 CONECT 168 50 CONECT 169 55 CONECT 170 55 CONECT 171 55 CONECT 172 56 CONECT 173 57 CONECT 174 58 CONECT 175 58 CONECT 176 58 CONECT 177 59 CONECT 178 59 CONECT 179 60 CONECT 180 60 CONECT 181 60 CONECT 182 63 CONECT 183 64 CONECT 184 65 CONECT 185 65 CONECT 186 66 CONECT 187 69 CONECT 188 70 CONECT 189 71 CONECT 190 72 CONECT 191 72 CONECT 192 72 CONECT 193 73 CONECT 194 77 CONECT 195 77 CONECT 196 78 CONECT 197 78 CONECT 198 79 CONECT 199 79 CONECT 200 80 CONECT 201 83 CONECT 202 84 CONECT 203 85 CONECT 204 85 CONECT 205 87 CONECT 206 88 CONECT 207 90 CONECT 208 91 CONECT 209 92 CONECT 210 95 CONECT 211 96 CONECT 212 97 CONECT 213 98 CONECT 214 98 CONECT 215 98 CONECT 216 99 CONECT 217 102 MASTER 0 0 0 0 0 0 0 0 217 0 438 0 END SMILES for NP0013161 (Trichormamide B)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])O[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0013161 (Trichormamide B)InChI=1S/C69H115N13O20/c1-13-16-17-18-19-21-42-33-50(89)76-51(37(8)14-2)63(96)80-55(58(91)36(6)7)65(98)72-44(29-31-83)59(92)79-54(57(90)35(4)5)66(99)73-45(27-28-49(70)88)68(101)81(12)56(38(9)15-3)67(100)75-47(34-84)61(94)78-53(40(11)86)69(102)82-30-20-22-48(82)62(95)74-46(32-41-23-25-43(87)26-24-41)60(93)77-52(39(10)85)64(97)71-42/h23-26,35-40,42,44-48,51-58,83-87,90-91H,13-22,27-34H2,1-12H3,(H2,70,88)(H,71,97)(H,72,98)(H,73,99)(H,74,95)(H,75,100)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,96)/t37-,38-,39+,40+,42+,44-,45-,46+,47+,48-,51-,52-,53-,54+,55+,56-,57-,58-/m0/s1 3D Structure for NP0013161 (Trichormamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H115N13O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1446.7500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1445.83813 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,39aS)-13,28-bis[(2S)-butan-2-yl]-9-heptyl-16-(1-hydroxy-2-methylpropyl)-22-[(1S)-1-hydroxy-2-methylpropyl]-19-(2-hydroxyethyl)-6,34-bis[(1R)-1-hydroxyethyl]-31-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-methyl-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-octatriacontahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,39aS)-13,28-bis[(2S)-butan-2-yl]-9-heptyl-16-(1-hydroxy-2-methylpropyl)-22-[(1S)-1-hydroxy-2-methylpropyl]-19-(2-hydroxyethyl)-6,34-bis[(1R)-1-hydroxyethyl]-31-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-methyl-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-hexacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H115N13O20/c1-13-16-17-18-19-21-42-33-50(89)76-51(37(8)14-2)63(96)80-55(58(91)36(6)7)65(98)72-44(29-31-83)59(92)79-54(57(90)35(4)5)66(99)73-45(27-28-49(70)88)68(101)81(12)56(38(9)15-3)67(100)75-47(34-84)61(94)78-53(40(11)86)69(102)82-30-20-22-48(82)62(95)74-46(32-41-23-25-43(87)26-24-41)60(93)77-52(39(10)85)64(97)71-42/h23-26,35-40,42,44-48,51-58,83-87,90-91H,13-22,27-34H2,1-12H3,(H2,70,88)(H,71,97)(H,72,98)(H,73,99)(H,74,95)(H,75,100)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,96)/t37-,38-,39+,40+,42+,44-,45-,46+,47+,48-,51-,52-,53-,54+,55+,56-,57-,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MSGPXZILSHWDOB-ZXSGCDKOSA-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 | NPA027356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 58112505 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 118711962 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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