Showing NP-Card for Kocurin (NP0011483)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:09:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011483 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kocurin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kocurin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Kocurin is found in Kocuria palustris. It was first documented in 2013 (PMID: 23380989). Based on a literature review very few articles have been published on Kocurin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011483 (Kocurin)
Mrv1652307012121543D
171182 0 0 0 0 999 V2000
18.0478 0.9498 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5550 0.1256 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9872 -0.2623 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7548 0.1995 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0394 0.9960 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1794 -0.2208 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8492 -1.0218 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8557 0.2053 -1.3693 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9817 -0.1314 -2.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3871 -0.8163 -3.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5790 0.3903 -2.3148 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0977 -0.2320 -0.9513 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9344 -1.6660 -1.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7653 -1.6632 -2.8868 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6329 -0.1857 -3.1898 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6677 0.2495 -4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9213 -0.7303 -4.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2314 1.5454 -4.6062 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7813 2.7618 -4.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7052 1.4357 -4.3118 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 1.1993 -2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5721 1.2122 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3081 0.9229 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 0.8432 -2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5026 0.5560 -0.8172 N 0 0 1 0 0 0 0 0 0 0 0 0
7.6952 0.2013 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9392 0.3323 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 -0.3272 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -0.9731 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 -1.3482 3.4122 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -0.6538 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -0.6652 2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 -1.3375 3.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 -1.4215 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 -0.8462 2.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.2051 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 -0.1454 1.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 0.5305 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 1.8235 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 2.1022 -1.1388 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 0.6267 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -0.0005 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 0.0547 -1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 0.0867 -3.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -0.6870 -3.5317 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 -1.0093 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -0.4951 -1.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 -1.5439 -1.0581 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6116 -3.0181 -1.0863 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6240 -3.0903 0.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0784 -1.6222 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7610 -1.0919 -1.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5111 -0.3968 -1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 0.9000 -1.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3721 -0.8296 -3.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1055 0.3515 -3.7733 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9912 -0.1234 -4.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6024 -0.3334 -6.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4668 -0.7901 -7.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7751 -1.0474 -6.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6976 -1.5161 -7.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2078 -0.8459 -5.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3216 -0.3861 -4.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2393 -1.9389 -2.8535 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3210 -2.0568 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2269 -2.9062 -2.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6039 -1.3699 -0.6973 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1149 -1.1217 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0275 0.4814 0.3596 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.2087 0.5901 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9362 -0.1525 -0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1701 1.2498 1.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0996 0.6315 2.5296 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3974 0.7683 3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7238 1.9036 3.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9466 2.0065 4.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8349 0.9635 4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5422 -0.1678 3.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3166 -0.2464 3.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2453 2.6798 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2886 3.6256 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7436 4.6221 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 3.5744 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8498 4.2347 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 3.7625 1.2344 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 2.7856 2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 2.8590 2.1032 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7412 1.9170 3.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3784 2.2099 4.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0265 1.3819 5.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 0.6679 5.9603 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 1.2826 5.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 0.5800 3.2397 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 -0.6819 3.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3638 -1.7136 3.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1338 -1.1224 3.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -0.4722 2.8763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -1.1475 3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -2.2746 3.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 -2.3013 3.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3756 -3.3743 4.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 -0.1992 1.3581 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8449 -0.5571 2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4079 -0.2772 3.4562 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3762 -1.3360 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5824 1.1750 3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1213 1.4606 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5408 -0.9489 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8233 -1.3956 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4643 -1.3365 -2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4716 0.8922 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5453 1.4765 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9507 -0.1401 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2034 0.2629 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0640 -2.0994 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8742 -2.2169 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6080 -2.0373 -3.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8126 -2.1645 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2435 1.4625 -5.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4256 3.6417 -4.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9056 2.7658 -4.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5760 3.0265 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1152 1.5532 -5.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 0.6393 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 0.9994 -3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6389 1.3251 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2820 -1.1955 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -1.7718 4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 -1.9493 4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 2.4688 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 0.5084 -3.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0659 -1.3626 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -3.3456 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 -3.6139 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0105 -3.3851 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4647 -3.7332 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3891 -1.1337 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0612 -1.6639 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6804 -1.1235 -3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5990 1.0158 -3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3379 1.0193 -4.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5523 -0.1234 -6.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1139 -0.9414 -8.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2345 -0.8753 -8.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2477 -1.0600 -5.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7253 -0.2322 -3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9965 -2.8266 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3008 -2.0707 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6291 -1.0317 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5043 -1.9090 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1750 0.9405 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8347 -0.4296 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3359 1.1437 3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0193 2.7166 4.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2475 2.8742 5.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7998 1.0524 4.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2475 -0.9634 3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1056 -1.1547 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1657 3.0251 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9777 4.8845 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 2.3200 4.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5849 2.2139 3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 3.2693 4.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 1.1360 6.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 -0.2965 6.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0788 0.5581 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 -3.6194 5.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 -4.2894 3.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -2.9823 4.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0016 -0.7317 4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2048 0.3563 3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
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18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 3 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
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28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
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31102 2 0 0 0 0
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103104 1 0 0 0 0
103105 2 0 0 0 0
15 11 1 0 0 0 0
102 28 1 0 0 0 0
37 32 1 0 0 0 0
42 38 1 0 0 0 0
47 43 1 0 0 0 0
52 48 1 0 0 0 0
63 57 1 0 0 0 0
71 67 1 0 0 0 0
79 74 1 0 0 0 0
87 83 1 0 0 0 0
100 96 2 0 0 0 0
98 35 1 0 0 0 0
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1107 1 0 0 0 0
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19120 1 0 0 0 0
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104171 1 0 0 0 0
M END
3D MOL for NP0011483 (Kocurin)
RDKit 3D
171182 0 0 0 0 0 0 0 0999 V2000
18.0478 0.9498 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5550 0.1256 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9872 -0.2623 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7548 0.1995 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0394 0.9960 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1794 -0.2208 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8492 -1.0218 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8557 0.2053 -1.3693 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9817 -0.1314 -2.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3871 -0.8163 -3.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5790 0.3903 -2.3148 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0977 -0.2320 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9344 -1.6660 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7653 -1.6632 -2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6329 -0.1857 -3.1898 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6677 0.2495 -4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9213 -0.7303 -4.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2314 1.5454 -4.6062 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7813 2.7618 -4.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7052 1.4357 -4.3118 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 1.1993 -2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5721 1.2122 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3081 0.9229 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 0.8432 -2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5026 0.5560 -0.8172 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6952 0.2013 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9392 0.3323 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 -0.3272 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -0.9731 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 -1.3482 3.4122 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -0.6538 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -0.6652 2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 -1.3375 3.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 -1.4215 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 -0.8462 2.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.2051 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.8449 -0.5571 2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.1213 1.4606 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5760 3.0265 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2435 0.6393 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 0.9994 -3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.2820 -1.1955 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -1.7718 4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 -1.9493 4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
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20.0016 -0.7317 4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2048 0.3563 3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 2 3
23 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
36 38 1 0
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39 40 1 0
40 41 1 0
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41 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
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53 55 1 0
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55 64 1 0
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65 67 1 0
67 68 1 0
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15 11 1 0
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42 38 1 0
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7110 1 0
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33128 1 0
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39130 1 0
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50135 1 0
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91164 1 0
91165 1 0
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101167 1 0
101168 1 0
101169 1 0
104170 1 0
104171 1 0
M END
3D SDF for NP0011483 (Kocurin)
Mrv1652307012121543D
171182 0 0 0 0 999 V2000
18.0478 0.9498 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5550 0.1256 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9872 -0.2623 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7548 0.1995 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0394 0.9960 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1794 -0.2208 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8492 -1.0218 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8557 0.2053 -1.3693 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9817 -0.1314 -2.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3871 -0.8163 -3.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5790 0.3903 -2.3148 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0977 -0.2320 -0.9513 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9344 -1.6660 -1.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7653 -1.6632 -2.8868 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6329 -0.1857 -3.1898 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6677 0.2495 -4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9213 -0.7303 -4.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2314 1.5454 -4.6062 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7813 2.7618 -4.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7052 1.4357 -4.3118 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 1.1993 -2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5721 1.2122 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3081 0.9229 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 0.8432 -2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5026 0.5560 -0.8172 N 0 0 1 0 0 0 0 0 0 0 0 0
7.6952 0.2013 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9392 0.3323 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 -0.3272 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -0.9731 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 -1.3482 3.4122 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -0.6538 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -0.6652 2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 -1.3375 3.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 -1.4215 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 -0.8462 2.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.2051 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 -0.1454 1.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 0.5305 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 1.8235 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 2.1022 -1.1388 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 0.6267 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -0.0005 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 0.0547 -1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 0.0867 -3.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -0.6870 -3.5317 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 -1.0093 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -0.4951 -1.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 -1.5439 -1.0581 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6116 -3.0181 -1.0863 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6240 -3.0903 0.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0784 -1.6222 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7610 -1.0919 -1.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4788 0.9000 -1.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3721 -0.8296 -3.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.4668 -0.7901 -7.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.2078 -0.8459 -5.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3216 -0.3861 -4.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2393 -1.9389 -2.8535 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3210 -2.0568 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2269 -2.9062 -2.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6039 -1.3699 -0.6973 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1149 -1.1217 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0275 0.4814 0.3596 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.2087 0.5901 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9362 -0.1525 -0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1701 1.2498 1.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0996 0.6315 2.5296 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3974 0.7683 3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7238 1.9036 3.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9466 2.0065 4.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8349 0.9635 4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5422 -0.1678 3.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3166 -0.2464 3.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2453 2.6798 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2886 3.6256 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7436 4.6221 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 3.5744 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8498 4.2347 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 3.7625 1.2344 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 2.7856 2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 2.8590 2.1032 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7412 1.9170 3.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3784 2.2099 4.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0265 1.3819 5.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 0.6679 5.9603 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 1.2826 5.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 0.5800 3.2397 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 -0.6819 3.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3638 -1.7136 3.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1338 -1.1224 3.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -0.4722 2.8763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -1.1475 3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -2.2746 3.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 -2.3013 3.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3756 -3.3743 4.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 -0.1992 1.3581 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8449 -0.5571 2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4079 -0.2772 3.4562 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3762 -1.3360 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5824 1.1750 3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1213 1.4606 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5408 -0.9489 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8233 -1.3956 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4643 -1.3365 -2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4716 0.8922 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5453 1.4765 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9507 -0.1401 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2034 0.2629 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0640 -2.0994 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8742 -2.2169 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6080 -2.0373 -3.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8126 -2.1645 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2435 1.4625 -5.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4256 3.6417 -4.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9056 2.7658 -4.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5760 3.0265 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1152 1.5532 -5.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 0.6393 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 0.9994 -3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6389 1.3251 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2820 -1.1955 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -1.7718 4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 -1.9493 4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 2.4688 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 0.5084 -3.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0659 -1.3626 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -3.3456 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 -3.6139 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0105 -3.3851 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4647 -3.7332 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3891 -1.1337 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0612 -1.6639 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6804 -1.1235 -3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5990 1.0158 -3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3379 1.0193 -4.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5523 -0.1234 -6.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1139 -0.9414 -8.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2345 -0.8753 -8.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2477 -1.0600 -5.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7253 -0.2322 -3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9965 -2.8266 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3008 -2.0707 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6291 -1.0317 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5043 -1.9090 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1750 0.9405 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8347 -0.4296 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3359 1.1437 3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0193 2.7166 4.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2475 2.8742 5.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7998 1.0524 4.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2475 -0.9634 3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1056 -1.1547 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1657 3.0251 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9777 4.8845 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 2.3200 4.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5849 2.2139 3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 3.2693 4.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 1.1360 6.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 -0.2965 6.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0788 0.5581 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 -3.6194 5.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 -4.2894 3.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -2.9823 4.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0016 -0.7317 4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2048 0.3563 3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 3 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
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20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
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50 51 1 0 0 0 0
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59 60 2 0 0 0 0
60 61 1 0 0 0 0
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62 63 2 0 0 0 0
55 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
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72 73 1 0 0 0 0
73 74 1 0 0 0 0
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75 76 1 0 0 0 0
76 77 2 0 0 0 0
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78 79 2 0 0 0 0
72 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
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84 85 1 0 0 0 0
85 86 1 0 0 0 0
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89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 2 0 0 0 0
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93 94 1 0 0 0 0
94 95 2 0 0 0 0
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97 98 2 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
31102 2 0 0 0 0
2103 1 0 0 0 0
103104 1 0 0 0 0
103105 2 0 0 0 0
15 11 1 0 0 0 0
102 28 1 0 0 0 0
37 32 1 0 0 0 0
42 38 1 0 0 0 0
47 43 1 0 0 0 0
52 48 1 0 0 0 0
63 57 1 0 0 0 0
71 67 1 0 0 0 0
79 74 1 0 0 0 0
87 83 1 0 0 0 0
100 96 2 0 0 0 0
98 35 1 0 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
3108 1 0 0 0 0
7109 1 0 0 0 0
7110 1 0 0 0 0
8111 1 0 0 0 0
11112 1 1 0 0 0
12113 1 0 0 0 0
12114 1 0 0 0 0
13115 1 0 0 0 0
13116 1 0 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
18119 1 6 0 0 0
19120 1 0 0 0 0
19121 1 0 0 0 0
19122 1 0 0 0 0
20123 1 0 0 0 0
24124 1 0 0 0 0
24125 1 0 0 0 0
25126 1 0 0 0 0
29127 1 0 0 0 0
33128 1 0 0 0 0
34129 1 0 0 0 0
39130 1 0 0 0 0
44131 1 0 0 0 0
48132 1 1 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
51137 1 0 0 0 0
51138 1 0 0 0 0
55139 1 6 0 0 0
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56141 1 0 0 0 0
58142 1 0 0 0 0
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61144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 0 0 0 0
64147 1 0 0 0 0
67148 1 1 0 0 0
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68150 1 0 0 0 0
72151 1 6 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
75154 1 0 0 0 0
76155 1 0 0 0 0
77156 1 0 0 0 0
78157 1 0 0 0 0
79158 1 0 0 0 0
80159 1 0 0 0 0
84160 1 0 0 0 0
88161 1 1 0 0 0
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89163 1 0 0 0 0
91164 1 0 0 0 0
91165 1 0 0 0 0
93166 1 0 0 0 0
101167 1 0 0 0 0
101168 1 0 0 0 0
101169 1 0 0 0 0
104170 1 0 0 0 0
104171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011483
> <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(SC2([H])[H])[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C(OC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC(=N2)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])C1=NC(=C([H])S1)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47-,49-,50-/m0/s1
> <INCHI_KEY>
WWWYMYPACSXBTM-GVYUJTEBSA-N
> <FORMULA>
C69H66N18O13S5
> <MOLECULAR_WEIGHT>
1515.7
> <EXACT_MASS>
1514.366030127
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
157.5223319704719
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(2S)-1-[(2S)-2-[2-({2-[(6S,12S,15R,19S,26S)-19-benzyl-26-(carbamoylmethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33,35,37,39-dodecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]propanoyl]pyrrolidin-2-yl]formamido}-N-(1-carbamoyleth-1-en-1-yl)prop-2-enamide
> <ALOGPS_LOGP>
4.22
> <JCHEM_LOGP>
2.3266019086666656
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.08672618980039
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.491573988811568
> <JCHEM_PKA_STRONGEST_BASIC>
1.1266240724070713
> <JCHEM_POLAR_SURFACE_AREA>
453.5699999999998
> <JCHEM_REFRACTIVITY>
415.14459999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.88e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S)-1-[(2S)-2-[2-({2-[(6S,12S,15R,19S,26S)-19-benzyl-26-(carbamoylmethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33,35,37,39-dodecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]propanoyl]pyrrolidin-2-yl]formamido}-N-(1-carbamoyleth-1-en-1-yl)prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011483 (Kocurin)
RDKit 3D
171182 0 0 0 0 0 0 0 0999 V2000
18.0478 0.9498 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5550 0.1256 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9872 -0.2623 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7548 0.1995 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0394 0.9960 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1794 -0.2208 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8492 -1.0218 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8557 0.2053 -1.3693 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9817 -0.1314 -2.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3871 -0.8163 -3.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5790 0.3903 -2.3148 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0977 -0.2320 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9344 -1.6660 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7653 -1.6632 -2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6329 -0.1857 -3.1898 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6677 0.2495 -4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9213 -0.7303 -4.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2314 1.5454 -4.6062 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7813 2.7618 -4.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7052 1.4357 -4.3118 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 1.1993 -2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5721 1.2122 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3081 0.9229 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 0.8432 -2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5026 0.5560 -0.8172 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6952 0.2013 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9392 0.3323 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 -0.3272 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -0.9731 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 -1.3482 3.4122 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -0.6538 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -0.6652 2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 -1.3375 3.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 -1.4215 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 -0.8462 2.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.2051 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 -0.1454 1.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 0.5305 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 1.8235 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 2.1022 -1.1388 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 0.6267 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -0.0005 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 0.0547 -1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 0.0867 -3.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -0.6870 -3.5317 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 -1.0093 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -0.4951 -1.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 -1.5439 -1.0581 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6116 -3.0181 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6240 -3.0903 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0784 -1.6222 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7610 -1.0919 -1.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5111 -0.3968 -1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 0.9000 -1.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3721 -0.8296 -3.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1055 0.3515 -3.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9912 -0.1234 -4.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6024 -0.3334 -6.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4668 -0.7901 -7.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7751 -1.0474 -6.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6976 -1.5161 -7.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2078 -0.8459 -5.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3216 -0.3861 -4.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2393 -1.9389 -2.8535 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3210 -2.0568 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2269 -2.9062 -2.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6039 -1.3699 -0.6973 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1149 -1.1217 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0275 0.4814 0.3596 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.2087 0.5901 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9362 -0.1525 -0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1701 1.2498 1.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0996 0.6315 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3974 0.7683 3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7238 1.9036 3.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9466 2.0065 4.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8349 0.9635 4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5422 -0.1678 3.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3166 -0.2464 3.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2453 2.6798 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2886 3.6256 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7436 4.6221 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 3.5744 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8498 4.2347 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 3.7625 1.2344 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 2.7856 2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 2.8590 2.1032 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7412 1.9170 3.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3784 2.2099 4.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0265 1.3819 5.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 0.6679 5.9603 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 1.2826 5.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 0.5800 3.2397 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 -0.6819 3.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011483 (Kocurin)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 18.048 0.950 2.693 0.00 0.00 C+0 HETATM 2 C UNK 0 18.555 0.126 1.833 0.00 0.00 C+0 HETATM 3 N UNK 0 17.987 -0.262 0.600 0.00 0.00 N+0 HETATM 4 C UNK 0 16.755 0.200 0.148 0.00 0.00 C+0 HETATM 5 O UNK 0 16.039 0.996 0.800 0.00 0.00 O+0 HETATM 6 C UNK 0 16.179 -0.221 -1.157 0.00 0.00 C+0 HETATM 7 C UNK 0 16.849 -1.022 -1.942 0.00 0.00 C+0 HETATM 8 N UNK 0 14.856 0.205 -1.369 0.00 0.00 N+0 HETATM 9 C UNK 0 13.982 -0.131 -2.448 0.00 0.00 C+0 HETATM 10 O UNK 0 14.387 -0.816 -3.378 0.00 0.00 O+0 HETATM 11 C UNK 0 12.579 0.390 -2.315 0.00 0.00 C+0 HETATM 12 C UNK 0 12.098 -0.232 -0.951 0.00 0.00 C+0 HETATM 13 C UNK 0 11.934 -1.666 -1.403 0.00 0.00 C+0 HETATM 14 C UNK 0 11.765 -1.663 -2.887 0.00 0.00 C+0 HETATM 15 N UNK 0 11.633 -0.186 -3.190 0.00 0.00 N+0 HETATM 16 C UNK 0 10.668 0.250 -4.069 0.00 0.00 C+0 HETATM 17 O UNK 0 9.921 -0.730 -4.562 0.00 0.00 O+0 HETATM 18 C UNK 0 10.231 1.545 -4.606 0.00 0.00 C+0 HETATM 19 C UNK 0 10.781 2.762 -4.035 0.00 0.00 C+0 HETATM 20 N UNK 0 8.705 1.436 -4.312 0.00 0.00 N+0 HETATM 21 C UNK 0 8.465 1.199 -2.952 0.00 0.00 C+0 HETATM 22 O UNK 0 9.572 1.212 -2.221 0.00 0.00 O+0 HETATM 23 C UNK 0 7.308 0.923 -2.141 0.00 0.00 C+0 HETATM 24 C UNK 0 6.118 0.843 -2.750 0.00 0.00 C+0 HETATM 25 N UNK 0 7.503 0.556 -0.817 0.00 0.00 N+0 HETATM 26 C UNK 0 7.695 0.201 0.466 0.00 0.00 C+0 HETATM 27 O UNK 0 8.939 0.332 0.938 0.00 0.00 O+0 HETATM 28 C UNK 0 6.755 -0.327 1.458 0.00 0.00 C+0 HETATM 29 C UNK 0 7.232 -0.973 2.581 0.00 0.00 C+0 HETATM 30 S UNK 0 5.797 -1.348 3.412 0.00 0.00 S+0 HETATM 31 C UNK 0 4.670 -0.654 2.270 0.00 0.00 C+0 HETATM 32 C UNK 0 3.210 -0.665 2.446 0.00 0.00 C+0 HETATM 33 C UNK 0 2.706 -1.337 3.546 0.00 0.00 C+0 HETATM 34 C UNK 0 1.353 -1.422 3.690 0.00 0.00 C+0 HETATM 35 C UNK 0 0.434 -0.846 2.749 0.00 0.00 C+0 HETATM 36 C UNK 0 0.977 -0.205 1.713 0.00 0.00 C+0 HETATM 37 N UNK 0 2.375 -0.145 1.610 0.00 0.00 N+0 HETATM 38 C UNK 0 0.330 0.531 0.594 0.00 0.00 C+0 HETATM 39 C UNK 0 0.722 1.823 0.173 0.00 0.00 C+0 HETATM 40 S UNK 0 -0.351 2.102 -1.139 0.00 0.00 S+0 HETATM 41 C UNK 0 -1.196 0.627 -1.081 0.00 0.00 C+0 HETATM 42 N UNK 0 -0.635 -0.001 -0.082 0.00 0.00 N+0 HETATM 43 C UNK 0 -2.323 0.055 -1.904 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.403 0.087 -3.287 0.00 0.00 C+0 HETATM 45 S UNK 0 -3.912 -0.687 -3.532 0.00 0.00 S+0 HETATM 46 C UNK 0 -4.374 -1.009 -1.926 0.00 0.00 C+0 HETATM 47 N UNK 0 -3.322 -0.495 -1.292 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.384 -1.544 -1.058 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.612 -3.018 -1.086 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.624 -3.090 0.095 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.078 -1.622 0.298 0.00 0.00 C+0 HETATM 52 N UNK 0 -6.761 -1.092 -1.055 0.00 0.00 N+0 HETATM 53 C UNK 0 -7.511 -0.397 -1.982 0.00 0.00 C+0 HETATM 54 O UNK 0 -7.479 0.900 -1.856 0.00 0.00 O+0 HETATM 55 C UNK 0 -8.372 -0.830 -3.119 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.105 0.352 -3.773 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.991 -0.123 -4.856 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.602 -0.333 -6.135 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.467 -0.790 -7.120 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.775 -1.047 -6.806 0.00 0.00 C+0 HETATM 61 O UNK 0 -12.698 -1.516 -7.776 0.00 0.00 O+0 HETATM 62 C UNK 0 -12.208 -0.846 -5.520 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.322 -0.386 -4.545 0.00 0.00 C+0 HETATM 64 N UNK 0 -9.239 -1.939 -2.853 0.00 0.00 N+0 HETATM 65 C UNK 0 -10.321 -2.057 -1.970 0.00 0.00 C+0 HETATM 66 O UNK 0 -11.227 -2.906 -2.313 0.00 0.00 O+0 HETATM 67 C UNK 0 -10.604 -1.370 -0.697 0.00 0.00 C+0 HETATM 68 C UNK 0 -12.115 -1.122 -0.529 0.00 0.00 C+0 HETATM 69 S UNK 0 -12.027 0.481 0.360 0.00 0.00 S+0 HETATM 70 C UNK 0 -10.209 0.590 0.366 0.00 0.00 C+0 HETATM 71 N UNK 0 -9.936 -0.153 -0.617 0.00 0.00 N+0 HETATM 72 C UNK 0 -9.170 1.250 1.135 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.100 0.632 2.530 0.00 0.00 C+0 HETATM 74 C UNK 0 -10.397 0.768 3.222 0.00 0.00 C+0 HETATM 75 C UNK 0 -10.724 1.904 3.954 0.00 0.00 C+0 HETATM 76 C UNK 0 -11.947 2.006 4.593 0.00 0.00 C+0 HETATM 77 C UNK 0 -12.835 0.964 4.493 0.00 0.00 C+0 HETATM 78 C UNK 0 -12.542 -0.168 3.780 0.00 0.00 C+0 HETATM 79 C UNK 0 -11.317 -0.246 3.153 0.00 0.00 C+0 HETATM 80 N UNK 0 -9.245 2.680 1.224 0.00 0.00 N+0 HETATM 81 C UNK 0 -8.289 3.626 0.816 0.00 0.00 C+0 HETATM 82 O UNK 0 -8.744 4.622 0.144 0.00 0.00 O+0 HETATM 83 C UNK 0 -6.829 3.574 1.092 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.850 4.235 0.376 0.00 0.00 C+0 HETATM 85 S UNK 0 -4.435 3.763 1.234 0.00 0.00 S+0 HETATM 86 C UNK 0 -5.151 2.786 2.410 0.00 0.00 C+0 HETATM 87 N UNK 0 -6.441 2.859 2.103 0.00 0.00 N+0 HETATM 88 C UNK 0 -4.741 1.917 3.607 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.378 2.210 4.043 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.026 1.382 5.238 0.00 0.00 C+0 HETATM 91 N UNK 0 -4.018 0.668 5.960 0.00 0.00 N+0 HETATM 92 O UNK 0 -1.853 1.283 5.656 0.00 0.00 O+0 HETATM 93 N UNK 0 -5.088 0.580 3.240 0.00 0.00 N+0 HETATM 94 C UNK 0 -4.518 -0.682 3.324 0.00 0.00 C+0 HETATM 95 O UNK 0 -5.364 -1.714 3.389 0.00 0.00 O+0 HETATM 96 C UNK 0 -3.134 -1.122 3.364 0.00 0.00 C+0 HETATM 97 N UNK 0 -2.065 -0.472 2.876 0.00 0.00 N+0 HETATM 98 C UNK 0 -0.953 -1.147 3.088 0.00 0.00 C+0 HETATM 99 O UNK 0 -1.369 -2.275 3.739 0.00 0.00 O+0 HETATM 100 C UNK 0 -2.611 -2.301 3.917 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.376 -3.374 4.586 0.00 0.00 C+0 HETATM 102 N UNK 0 5.469 -0.199 1.358 0.00 0.00 N+0 HETATM 103 C UNK 0 19.845 -0.557 2.192 0.00 0.00 C+0 HETATM 104 N UNK 0 20.408 -0.277 3.456 0.00 0.00 N+0 HETATM 105 O UNK 0 20.376 -1.336 1.392 0.00 0.00 O+0 HETATM 106 H UNK 0 18.582 1.175 3.621 0.00 0.00 H+0 HETATM 107 H UNK 0 17.121 1.461 2.587 0.00 0.00 H+0 HETATM 108 H UNK 0 18.541 -0.949 -0.003 0.00 0.00 H+0 HETATM 109 H UNK 0 17.823 -1.396 -1.671 0.00 0.00 H+0 HETATM 110 H UNK 0 16.464 -1.337 -2.879 0.00 0.00 H+0 HETATM 111 H UNK 0 14.472 0.892 -0.640 0.00 0.00 H+0 HETATM 112 H UNK 0 12.545 1.476 -2.187 0.00 0.00 H+0 HETATM 113 H UNK 0 12.951 -0.140 -0.274 0.00 0.00 H+0 HETATM 114 H UNK 0 11.203 0.263 -0.634 0.00 0.00 H+0 HETATM 115 H UNK 0 11.064 -2.099 -0.861 0.00 0.00 H+0 HETATM 116 H UNK 0 12.874 -2.217 -1.139 0.00 0.00 H+0 HETATM 117 H UNK 0 12.608 -2.037 -3.450 0.00 0.00 H+0 HETATM 118 H UNK 0 10.813 -2.164 -3.181 0.00 0.00 H+0 HETATM 119 H UNK 0 10.243 1.462 -5.709 0.00 0.00 H+0 HETATM 120 H UNK 0 10.426 3.642 -4.650 0.00 0.00 H+0 HETATM 121 H UNK 0 11.906 2.766 -4.127 0.00 0.00 H+0 HETATM 122 H UNK 0 10.576 3.026 -3.002 0.00 0.00 H+0 HETATM 123 H UNK 0 8.115 1.553 -5.095 0.00 0.00 H+0 HETATM 124 H UNK 0 5.244 0.639 -2.188 0.00 0.00 H+0 HETATM 125 H UNK 0 6.074 0.999 -3.804 0.00 0.00 H+0 HETATM 126 H UNK 0 8.639 1.325 -0.825 0.00 0.00 H+0 HETATM 127 H UNK 0 8.282 -1.196 2.854 0.00 0.00 H+0 HETATM 128 H UNK 0 3.405 -1.772 4.252 0.00 0.00 H+0 HETATM 129 H UNK 0 1.008 -1.949 4.563 0.00 0.00 H+0 HETATM 130 H UNK 0 1.509 2.469 0.586 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.682 0.508 -3.995 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.066 -1.363 0.058 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.175 -3.346 -1.957 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.712 -3.614 -0.858 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.011 -3.385 0.971 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.465 -3.733 -0.126 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.389 -1.134 1.028 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.061 -1.664 0.645 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.680 -1.123 -3.994 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.599 1.016 -3.061 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.338 1.019 -4.279 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.552 -0.123 -6.372 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.114 -0.941 -8.116 0.00 0.00 H+0 HETATM 144 H UNK 0 -13.235 -0.875 -8.331 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.248 -1.060 -5.313 0.00 0.00 H+0 HETATM 146 H UNK 0 -11.725 -0.232 -3.566 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.996 -2.827 -3.445 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.301 -2.071 0.129 0.00 0.00 H+0 HETATM 149 H UNK 0 -12.629 -1.032 -1.486 0.00 0.00 H+0 HETATM 150 H UNK 0 -12.504 -1.909 0.154 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.175 0.941 0.681 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.835 -0.430 2.515 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.336 1.144 3.143 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.019 2.717 4.031 0.00 0.00 H+0 HETATM 155 H UNK 0 -12.248 2.874 5.174 0.00 0.00 H+0 HETATM 156 H UNK 0 -13.800 1.052 4.995 0.00 0.00 H+0 HETATM 157 H UNK 0 -13.248 -0.963 3.708 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.106 -1.155 2.606 0.00 0.00 H+0 HETATM 159 H UNK 0 -10.166 3.025 1.660 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.978 4.885 -0.511 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.435 2.320 4.418 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.585 2.214 3.275 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.366 3.269 4.438 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.925 1.136 6.171 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.850 -0.297 6.273 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.079 0.558 2.752 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.776 -3.619 5.511 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.482 -4.289 3.962 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.326 -2.982 4.971 0.00 0.00 H+0 HETATM 170 H UNK 0 20.002 -0.732 4.322 0.00 0.00 H+0 HETATM 171 H UNK 0 21.205 0.356 3.568 0.00 0.00 H+0 CONECT 1 2 106 107 CONECT 2 1 3 103 CONECT 3 2 4 108 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 109 110 CONECT 8 6 9 111 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 15 112 CONECT 12 11 13 113 114 CONECT 13 12 14 115 116 CONECT 14 13 15 117 118 CONECT 15 14 16 11 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 119 CONECT 19 18 120 121 122 CONECT 20 18 21 123 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 124 125 CONECT 25 23 26 126 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 102 CONECT 29 28 30 127 CONECT 30 29 31 CONECT 31 30 32 102 CONECT 32 31 33 37 CONECT 33 32 34 128 CONECT 34 33 35 129 CONECT 35 34 36 98 CONECT 36 35 37 38 CONECT 37 36 32 CONECT 38 36 39 42 CONECT 39 38 40 130 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 38 CONECT 43 41 44 47 CONECT 44 43 45 131 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 43 CONECT 48 46 49 52 132 CONECT 49 48 50 133 134 CONECT 50 49 51 135 136 CONECT 51 50 52 137 138 CONECT 52 51 53 48 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 64 139 CONECT 56 55 57 140 141 CONECT 57 56 58 63 CONECT 58 57 59 142 CONECT 59 58 60 143 CONECT 60 59 61 62 CONECT 61 60 144 CONECT 62 60 63 145 CONECT 63 62 57 146 CONECT 64 55 65 147 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 71 148 CONECT 68 67 69 149 150 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 67 CONECT 72 70 73 80 151 CONECT 73 72 74 152 153 CONECT 74 73 75 79 CONECT 75 74 76 154 CONECT 76 75 77 155 CONECT 77 76 78 156 CONECT 78 77 79 157 CONECT 79 78 74 158 CONECT 80 72 81 159 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 87 CONECT 84 83 85 160 CONECT 85 84 86 CONECT 86 85 87 88 CONECT 87 86 83 CONECT 88 86 89 93 161 CONECT 89 88 90 162 163 CONECT 90 89 91 92 CONECT 91 90 164 165 CONECT 92 90 CONECT 93 88 94 166 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 100 CONECT 97 96 98 CONECT 98 97 99 35 CONECT 99 98 100 CONECT 100 99 101 96 CONECT 101 100 167 168 169 CONECT 102 31 28 CONECT 103 2 104 105 CONECT 104 103 170 171 CONECT 105 103 CONECT 106 1 CONECT 107 1 CONECT 108 3 CONECT 109 7 CONECT 110 7 CONECT 111 8 CONECT 112 11 CONECT 113 12 CONECT 114 12 CONECT 115 13 CONECT 116 13 CONECT 117 14 CONECT 118 14 CONECT 119 18 CONECT 120 19 CONECT 121 19 CONECT 122 19 CONECT 123 20 CONECT 124 24 CONECT 125 24 CONECT 126 25 CONECT 127 29 CONECT 128 33 CONECT 129 34 CONECT 130 39 CONECT 131 44 CONECT 132 48 CONECT 133 49 CONECT 134 49 CONECT 135 50 CONECT 136 50 CONECT 137 51 CONECT 138 51 CONECT 139 55 CONECT 140 56 CONECT 141 56 CONECT 142 58 CONECT 143 59 CONECT 144 61 CONECT 145 62 CONECT 146 63 CONECT 147 64 CONECT 148 67 CONECT 149 68 CONECT 150 68 CONECT 151 72 CONECT 152 73 CONECT 153 73 CONECT 154 75 CONECT 155 76 CONECT 156 77 CONECT 157 78 CONECT 158 79 CONECT 159 80 CONECT 160 84 CONECT 161 88 CONECT 162 89 CONECT 163 89 CONECT 164 91 CONECT 165 91 CONECT 166 93 CONECT 167 101 CONECT 168 101 CONECT 169 101 CONECT 170 104 CONECT 171 104 MASTER 0 0 0 0 0 0 0 0 171 0 364 0 END SMILES for NP0011483 (Kocurin)[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(SC2([H])[H])[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C(OC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC(=N2)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])C1=NC(=C([H])S1)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0011483 (Kocurin)InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47-,49-,50-/m0/s1 3D Structure for NP0011483 (Kocurin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H66N18O13S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1515.7000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1514.36603 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[(2S)-1-[(2S)-2-[2-({2-[(6S,12S,15R,19S,26S)-19-benzyl-26-(carbamoylmethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33,35,37,39-dodecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]propanoyl]pyrrolidin-2-yl]formamido}-N-(1-carbamoyleth-1-en-1-yl)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[(2S)-1-[(2S)-2-[2-({2-[(6S,12S,15R,19S,26S)-19-benzyl-26-(carbamoylmethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33,35,37,39-dodecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]propanoyl]pyrrolidin-2-yl]formamido}-N-(1-carbamoyleth-1-en-1-yl)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](NC(=O)C(=C)NC(=O)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=C(C)O1)C(=O)N[C@@H](CC(N)=O)C1=NC(=CS1)C(=O)N[C@@H](CC1=CC=CC=C1)C1=N[C@@H](CS1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C1=NC(=CS1)C1=NC2=CS1)C(=O)N1CCC[C@H]1C(=O)NC(=C)C(=O)NC(=C)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47-,49-,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WWWYMYPACSXBTM-GVYUJTEBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012970 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29215512 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71816533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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