Showing NP-Card for Kocurin (NP0011483)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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. Kocurin 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
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
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
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
26 28 1 0 0 0 0
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
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
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
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
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
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 2 0 0 0 0
88 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
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
56140 1 0 0 0 0
56141 1 0 0 0 0
58142 1 0 0 0 0
59143 1 0 0 0 0
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
68149 1 0 0 0 0
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
89162 1 0 0 0 0
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
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
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
-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
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
38 39 2 0
39 40 1 0
40 41 1 0
41 42 2 0
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
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
55 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
72 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 2 0
84 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
88 93 1 0
93 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 2 0
98 99 1 0
99100 1 0
100101 1 0
31102 2 0
2103 1 0
103104 1 0
103105 2 0
15 11 1 0
102 28 1 0
37 32 1 0
42 38 1 0
47 43 1 0
52 48 1 0
63 57 1 0
71 67 1 0
79 74 1 0
87 83 1 0
100 96 2 0
98 35 1 0
1106 1 0
1107 1 0
3108 1 0
7109 1 0
7110 1 0
8111 1 0
11112 1 1
12113 1 0
12114 1 0
13115 1 0
13116 1 0
14117 1 0
14118 1 0
18119 1 6
19120 1 0
19121 1 0
19122 1 0
20123 1 0
24124 1 0
24125 1 0
25126 1 0
29127 1 0
33128 1 0
34129 1 0
39130 1 0
44131 1 0
48132 1 1
49133 1 0
49134 1 0
50135 1 0
50136 1 0
51137 1 0
51138 1 0
55139 1 6
56140 1 0
56141 1 0
58142 1 0
59143 1 0
61144 1 0
62145 1 0
63146 1 0
64147 1 0
67148 1 1
68149 1 0
68150 1 0
72151 1 6
73152 1 0
73153 1 0
75154 1 0
76155 1 0
77156 1 0
78157 1 0
79158 1 0
80159 1 0
84160 1 0
88161 1 1
89162 1 0
89163 1 0
91164 1 0
91165 1 0
93166 1 0
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
-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
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
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
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
26 28 1 0 0 0 0
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
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
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
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
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
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 2 0 0 0 0
88 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
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
56140 1 0 0 0 0
56141 1 0 0 0 0
58142 1 0 0 0 0
59143 1 0 0 0 0
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
68149 1 0 0 0 0
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
89162 1 0 0 0 0
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
-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
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
38 39 2 0
39 40 1 0
40 41 1 0
41 42 2 0
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
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
55 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
72 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 2 0
84 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
88 93 1 0
93 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 2 0
98 99 1 0
99100 1 0
100101 1 0
31102 2 0
2103 1 0
103104 1 0
103105 2 0
15 11 1 0
102 28 1 0
37 32 1 0
42 38 1 0
47 43 1 0
52 48 1 0
63 57 1 0
71 67 1 0
79 74 1 0
87 83 1 0
100 96 2 0
98 35 1 0
1106 1 0
1107 1 0
3108 1 0
7109 1 0
7110 1 0
8111 1 0
11112 1 1
12113 1 0
12114 1 0
13115 1 0
13116 1 0
14117 1 0
14118 1 0
18119 1 6
19120 1 0
19121 1 0
19122 1 0
20123 1 0
24124 1 0
24125 1 0
25126 1 0
29127 1 0
33128 1 0
34129 1 0
39130 1 0
44131 1 0
48132 1 1
49133 1 0
49134 1 0
50135 1 0
50136 1 0
51137 1 0
51138 1 0
55139 1 6
56140 1 0
56141 1 0
58142 1 0
59143 1 0
61144 1 0
62145 1 0
63146 1 0
64147 1 0
67148 1 1
68149 1 0
68150 1 0
72151 1 6
73152 1 0
73153 1 0
75154 1 0
76155 1 0
77156 1 0
78157 1 0
79158 1 0
80159 1 0
84160 1 0
88161 1 1
89162 1 0
89163 1 0
91164 1 0
91165 1 0
93166 1 0
101167 1 0
101168 1 0
101169 1 0
104170 1 0
104171 1 0
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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
