Showing NP-Card for [seco‐4/5]MC‐HtyR (NP0013417)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:47:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:14:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013417 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [seco‐4/5]MC‐HtyR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [seco‐4/5]MC‐HtyR is found in Dolichospermum flos-aquae and Dolichospermum flos-aquae NIVA-CYA 656. Based on a literature review very few articles have been published on [seco-4/5]MC-HtyR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013417 ([seco‐4/5]MC‐HtyR)
Mrv1652307042106573D
153154 0 0 0 0 999 V2000
-2.5732 -0.5841 -3.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -0.3490 -2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 0.1681 -2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 0.4229 -4.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 0.3876 -1.7723 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 0.9207 -2.0279 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4554 0.2140 -3.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 1.0722 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 1.6072 0.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.6837 -0.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6515 0.7506 0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5103 -0.4291 1.4694 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6949 -1.7801 0.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9437 -2.1662 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -2.6141 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1952 -3.0055 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2778 -2.9492 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4364 -3.3256 -1.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2026 -2.5086 -1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0604 -2.1261 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 1.0106 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3635 1.0902 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 1.1901 1.0538 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4857 1.4100 0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7748 2.8917 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 3.6238 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9870 3.4485 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5071 0.5877 1.2669 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7237 0.8564 2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7646 0.4848 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8377 1.1068 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8793 -0.2499 0.9360 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0769 -0.3335 0.1063 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1432 0.5727 0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3802 0.4961 -0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4700 1.4528 0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1764 2.8087 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4127 3.6417 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5924 5.0607 -0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3414 3.3779 -1.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4822 -1.7398 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8546 -2.6114 0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5262 -2.2061 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -0.5412 -1.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 0.6555 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 -1.8042 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1857 -2.8335 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 -1.8922 0.4278 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2054 -3.2342 1.0291 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0203 -3.4153 2.3066 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4261 -3.2944 2.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3624 -2.5423 2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9238 -1.8627 3.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7988 -2.4413 2.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4586 -1.5799 3.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0015 -1.7808 1.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3885 -2.5172 0.0650 N 0 0 2 0 0 0 0 0 0 0 0 0
-9.4570 -1.5048 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8609 -0.7412 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2676 -0.4352 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2983 -1.0560 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5700 0.3452 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9246 0.7518 -1.8272 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2253 0.2303 -3.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9993 2.2394 -1.9113 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7335 3.0477 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6027 2.8570 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8095 3.5614 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6567 3.4437 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3239 2.6450 2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1409 1.9649 2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2909 2.0749 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1787 2.6529 -2.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9579 3.2150 -3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 -4.8124 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -5.6139 2.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 -5.1553 3.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 -0.9654 -3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 -0.4125 -4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 0.1646 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 1.9534 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 0.5162 -3.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 0.6696 -4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 -0.8492 -3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2351 0.2366 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2971 1.6187 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 -0.3693 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2736 -0.2574 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 -2.0735 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 -2.4927 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 -2.6699 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0684 -3.3621 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1283 -2.5903 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2067 -2.4403 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 -1.8041 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9758 1.1623 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5525 1.2502 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0376 4.3365 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0160 -0.4831 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8362 0.9714 2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4274 0.0023 3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2884 1.8097 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8960 -0.7522 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8445 0.0896 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4095 0.2708 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8027 1.6144 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8768 -0.5323 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2045 0.5500 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3987 1.2320 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8592 1.1922 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6908 5.7072 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6187 5.4044 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3406 2.5672 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5061 4.0158 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5451 -3.1010 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 0.6455 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 0.7232 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 1.5538 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 -1.0606 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -1.6689 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 -3.3569 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 -4.0542 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 -2.7089 3.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 -3.8468 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3093 -3.4347 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7936 -0.7193 3.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4240 -1.1553 3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6103 -2.1300 4.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4974 -0.7893 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6184 -1.9942 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8420 -3.4481 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 -1.9666 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0655 -0.3039 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2595 -0.5733 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3725 -2.1532 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9529 -1.0978 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6827 0.7069 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6590 0.3216 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4650 0.5001 -3.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2397 0.5220 -3.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2232 -0.8846 -3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1892 2.5296 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6738 4.1197 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6880 2.7908 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0916 4.2058 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6099 3.9933 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9792 2.5315 3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8479 1.3329 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3257 1.5337 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9677 3.4880 -4.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3965 4.1764 -3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4797 2.5797 -4.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 -6.0748 2.9483 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 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 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
11 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 3 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
33 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
2 44 1 0 0 0 0
44 45 1 0 0 0 0
44 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 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
65 73 1 0 0 0 0
73 74 1 0 0 0 0
50 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
20 14 1 0 0 0 0
72 67 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 6 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 1 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 0 0 0 0
23 96 1 0 0 0 0
24 97 1 6 0 0 0
27 98 1 0 0 0 0
28 99 1 1 0 0 0
29100 1 0 0 0 0
29101 1 0 0 0 0
29102 1 0 0 0 0
32103 1 0 0 0 0
33104 1 6 0 0 0
34105 1 0 0 0 0
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35107 1 0 0 0 0
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74152 1 0 0 0 0
77153 1 0 0 0 0
M END
3D MOL for NP0013417 ([seco‐4/5]MC‐HtyR)
RDKit 3D
153154 0 0 0 0 0 0 0 0999 V2000
-2.5732 -0.5841 -3.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -0.3490 -2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 0.1681 -2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 0.4229 -4.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 0.3876 -1.7723 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 0.9207 -2.0279 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4554 0.2140 -3.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 1.0722 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 1.6072 0.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.6837 -0.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6515 0.7506 0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5103 -0.4291 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6949 -1.7801 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9437 -2.1662 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -2.6141 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1952 -3.0055 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2778 -2.9492 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4364 -3.3256 -1.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2026 -2.5086 -1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0604 -2.1261 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 1.0106 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3635 1.0902 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 1.1901 1.0538 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4857 1.4100 0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7748 2.8917 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 3.6238 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9870 3.4485 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5071 0.5877 1.2669 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7237 0.8564 2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7646 0.4848 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8377 1.1068 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8793 -0.2499 0.9360 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0769 -0.3335 0.1063 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1432 0.5727 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3802 0.4961 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4700 1.4528 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1764 2.8087 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4127 3.6417 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5924 5.0607 -0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3414 3.3779 -1.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4822 -1.7398 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8546 -2.6114 0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5262 -2.2061 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -0.5412 -1.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 0.6555 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 -1.8042 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1857 -2.8335 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 -1.8922 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -3.2342 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0203 -3.4153 2.3066 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4261 -3.2944 2.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3624 -2.5423 2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9238 -1.8627 3.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7988 -2.4413 2.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4586 -1.5799 3.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0015 -1.7808 1.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3885 -2.5172 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4570 -1.5048 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8609 -0.7412 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2676 -0.4352 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2983 -1.0560 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.9246 0.7518 -1.8272 C 0 0 2 0 0 0 0 0 0 0 0 0
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1 2 2 3
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70147 1 0
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74152 1 0
77153 1 0
M END
3D SDF for NP0013417 ([seco‐4/5]MC‐HtyR)
Mrv1652307042106573D
153154 0 0 0 0 999 V2000
-2.5732 -0.5841 -3.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3913 0.3876 -1.7723 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 0.9207 -2.0279 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4554 0.2140 -3.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 1.0722 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 1.6072 0.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.6837 -0.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6515 0.7506 0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5103 -0.4291 1.4694 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.9437 -2.1662 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -2.6141 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1952 -3.0055 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0393 1.0106 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.7748 2.8917 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 3.6238 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.1432 0.5727 0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3802 0.4961 -0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4700 1.4528 0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1764 2.8087 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4127 3.6417 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.5262 -2.2061 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.2909 2.0749 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2971 1.6187 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2736 -0.2574 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5544 -2.4927 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 -2.6699 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9758 1.1623 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5525 1.2502 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0376 4.3365 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0160 -0.4831 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8362 0.9714 2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4274 0.0023 3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2884 1.8097 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8960 -0.7522 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8445 0.0896 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4095 0.2708 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.8768 -0.5323 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.3987 1.2320 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 3 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
33 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
2 44 1 0 0 0 0
44 45 1 0 0 0 0
44 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 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
65 73 1 0 0 0 0
73 74 1 0 0 0 0
50 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
20 14 1 0 0 0 0
72 67 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 6 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 1 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 0 0 0 0
23 96 1 0 0 0 0
24 97 1 6 0 0 0
27 98 1 0 0 0 0
28 99 1 1 0 0 0
29100 1 0 0 0 0
29101 1 0 0 0 0
29102 1 0 0 0 0
32103 1 0 0 0 0
33104 1 6 0 0 0
34105 1 0 0 0 0
34106 1 0 0 0 0
35107 1 0 0 0 0
35108 1 0 0 0 0
36109 1 0 0 0 0
36110 1 0 0 0 0
39111 1 0 0 0 0
39112 1 0 0 0 0
40113 1 0 0 0 0
40114 1 0 0 0 0
43115 1 0 0 0 0
45116 1 0 0 0 0
45117 1 0 0 0 0
45118 1 0 0 0 0
48119 1 0 0 0 0
48120 1 0 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
50123 1 1 0 0 0
51124 1 0 0 0 0
54125 1 6 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 1 0 0 0
57130 1 0 0 0 0
57131 1 0 0 0 0
58132 1 0 0 0 0
59133 1 0 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
62137 1 0 0 0 0
63138 1 1 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
65142 1 6 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
68145 1 0 0 0 0
69146 1 0 0 0 0
70147 1 0 0 0 0
71148 1 0 0 0 0
72149 1 0 0 0 0
74150 1 0 0 0 0
74151 1 0 0 0 0
74152 1 0 0 0 0
77153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013417
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N(C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H76N10O14/c1-29(27-30(2)42(77-8)28-36-13-10-9-11-14-36)16-22-38(54)31(3)45(66)61-41(51(73)74)24-25-43(65)63(7)34(6)48(69)58-33(5)47(68)59-39(23-19-35-17-20-37(64)21-18-35)49(70)62-44(52(75)76)32(4)46(67)60-40(50(71)72)15-12-26-57-53(55)56/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28,54H2,1-5,7-8H3,(H,58,69)(H,59,68)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H,75,76)(H4,55,56,57)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1
> <INCHI_KEY>
WTVAONJAVUUYCZ-CWXGWYCISA-N
> <FORMULA>
C53H76N10O14
> <MOLECULAR_WEIGHT>
1077.247
> <EXACT_MASS>
1076.554247167
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
115.41103512568063
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-3-[(2S)-2-[(2R)-2-{2-[(4R)-4-[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienamido]-4-carboxy-N-methylbutanamido]prop-2-enamido}propanamido]-4-(4-hydroxyphenyl)butanamido]-3-carboxy-2-methylpropanamido]-5-[(diaminomethylidene)amino]pentanoic acid
> <ALOGPS_LOGP>
0.22
> <JCHEM_LOGP>
-3.321517363818701
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.3186386198415234
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.814436200164124
> <JCHEM_PKA_STRONGEST_BASIC>
11.294688261954134
> <JCHEM_POLAR_SURFACE_AREA>
397.59
> <JCHEM_REFRACTIVITY>
284.0089000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-3-[(2S)-2-[(2R)-2-{2-[(4R)-4-[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienamido]-4-carboxy-N-methylbutanamido]prop-2-enamido}propanamido]-4-(4-hydroxyphenyl)butanamido]-3-carboxy-2-methylpropanamido]-5-[(diaminomethylidene)amino]pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013417 ([seco‐4/5]MC‐HtyR)
RDKit 3D
153154 0 0 0 0 0 0 0 0999 V2000
-2.5732 -0.5841 -3.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -0.3490 -2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 0.1681 -2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 0.4229 -4.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 0.3876 -1.7723 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 0.9207 -2.0279 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4554 0.2140 -3.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 1.0722 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 1.6072 0.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.6837 -0.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6515 0.7506 0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5103 -0.4291 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6949 -1.7801 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9437 -2.1662 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -2.6141 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1952 -3.0055 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2778 -2.9492 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4364 -3.3256 -1.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2026 -2.5086 -1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0604 -2.1261 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 1.0106 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3635 1.0902 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 1.1901 1.0538 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4857 1.4100 0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7748 2.8917 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 3.6238 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9870 3.4485 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5071 0.5877 1.2669 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7237 0.8564 2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7646 0.4848 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8377 1.1068 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8793 -0.2499 0.9360 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0769 -0.3335 0.1063 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1432 0.5727 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3802 0.4961 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4700 1.4528 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1764 2.8087 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4127 3.6417 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5924 5.0607 -0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3414 3.3779 -1.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4822 -1.7398 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8546 -2.6114 0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5262 -2.2061 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -0.5412 -1.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 0.6555 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 -1.8042 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1857 -2.8335 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 -1.8922 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -3.2342 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0203 -3.4153 2.3066 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4261 -3.2944 2.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3624 -2.5423 2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9238 -1.8627 3.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7988 -2.4413 2.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4586 -1.5799 3.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0015 -1.7808 1.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3885 -2.5172 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4570 -1.5048 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8609 -0.7412 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2676 -0.4352 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2983 -1.0560 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5700 0.3452 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9246 0.7518 -1.8272 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2253 0.2303 -3.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9993 2.2394 -1.9113 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7335 3.0477 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6027 2.8570 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8095 3.5614 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6567 3.4437 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3239 2.6450 2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1409 1.9649 2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2909 2.0749 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1787 2.6529 -2.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9579 3.2150 -3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 -4.8124 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -5.6139 2.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 -5.1553 3.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 -0.9654 -3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 -0.4125 -4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 0.1646 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 1.9534 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 0.5162 -3.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 0.6696 -4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 -0.8492 -3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2351 0.2366 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2971 1.6187 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 -0.3693 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2736 -0.2574 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 -2.0735 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 -2.4927 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 -2.6699 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0684 -3.3621 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1283 -2.5903 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2067 -2.4403 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 -1.8041 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9758 1.1623 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5525 1.2502 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0376 4.3365 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0160 -0.4831 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8362 0.9714 2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4274 0.0023 3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2884 1.8097 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8960 -0.7522 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8445 0.0896 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4095 0.2708 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8027 1.6144 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8768 -0.5323 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2045 0.5500 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3987 1.2320 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8592 1.1922 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6908 5.7072 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6187 5.4044 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3406 2.5672 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5061 4.0158 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5451 -3.1010 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 0.6455 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 0.7232 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 1.5538 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 -1.0606 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -1.6689 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 -3.3569 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 -4.0542 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 -2.7089 3.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 -3.8468 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3093 -3.4347 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7936 -0.7193 3.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4240 -1.1553 3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6103 -2.1300 4.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4974 -0.7893 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6184 -1.9942 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8420 -3.4481 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 -1.9666 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0655 -0.3039 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2595 -0.5733 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3725 -2.1532 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9529 -1.0978 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6827 0.7069 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6590 0.3216 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4650 0.5001 -3.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2397 0.5220 -3.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2232 -0.8846 -3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1892 2.5296 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6738 4.1197 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6880 2.7908 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0916 4.2058 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6099 3.9933 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9792 2.5315 3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8479 1.3329 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3257 1.5337 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9677 3.4880 -4.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3965 4.1764 -3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4797 2.5797 -4.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 -6.0748 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
11 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
24 28 1 0
28 29 1 0
28 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 3
38 39 1 0
38 40 1 0
33 41 1 0
41 42 2 0
41 43 1 0
2 44 1 0
44 45 1 0
44 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 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 2 0
59 60 1 0
60 61 1 0
60 62 2 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
70 71 1 0
71 72 2 0
65 73 1 0
73 74 1 0
50 75 1 0
75 76 2 0
75 77 1 0
20 14 1 0
72 67 1 0
1 78 1 0
1 79 1 0
5 80 1 0
6 81 1 6
7 82 1 0
7 83 1 0
7 84 1 0
10 85 1 0
11 86 1 1
12 87 1 0
12 88 1 0
13 89 1 0
13 90 1 0
15 91 1 0
16 92 1 0
18 93 1 0
19 94 1 0
20 95 1 0
23 96 1 0
24 97 1 6
27 98 1 0
28 99 1 1
29100 1 0
29101 1 0
29102 1 0
32103 1 0
33104 1 6
34105 1 0
34106 1 0
35107 1 0
35108 1 0
36109 1 0
36110 1 0
39111 1 0
39112 1 0
40113 1 0
40114 1 0
43115 1 0
45116 1 0
45117 1 0
45118 1 0
48119 1 0
48120 1 0
49121 1 0
49122 1 0
50123 1 1
51124 1 0
54125 1 6
55126 1 0
55127 1 0
55128 1 0
56129 1 1
57130 1 0
57131 1 0
58132 1 0
59133 1 0
61134 1 0
61135 1 0
61136 1 0
62137 1 0
63138 1 1
64139 1 0
64140 1 0
64141 1 0
65142 1 6
66143 1 0
66144 1 0
68145 1 0
69146 1 0
70147 1 0
71148 1 0
72149 1 0
74150 1 0
74151 1 0
74152 1 0
77153 1 0
M END
PDB for NP0013417 ([seco‐4/5]MC‐HtyR)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.573 -0.584 -3.820 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.857 -0.349 -2.710 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.508 0.168 -2.822 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.171 0.423 -4.052 0.00 0.00 O+0 HETATM 5 N UNK 0 0.391 0.388 -1.772 0.00 0.00 N+0 HETATM 6 C UNK 0 1.707 0.921 -2.028 0.00 0.00 C+0 HETATM 7 C UNK 0 2.455 0.214 -3.144 0.00 0.00 C+0 HETATM 8 C UNK 0 2.452 1.072 -0.782 0.00 0.00 C+0 HETATM 9 O UNK 0 1.814 1.607 0.184 0.00 0.00 O+0 HETATM 10 N UNK 0 3.771 0.684 -0.576 0.00 0.00 N+0 HETATM 11 C UNK 0 4.652 0.751 0.535 0.00 0.00 C+0 HETATM 12 C UNK 0 4.510 -0.429 1.469 0.00 0.00 C+0 HETATM 13 C UNK 0 4.695 -1.780 0.921 0.00 0.00 C+0 HETATM 14 C UNK 0 5.944 -2.166 0.289 0.00 0.00 C+0 HETATM 15 C UNK 0 7.026 -2.614 0.998 0.00 0.00 C+0 HETATM 16 C UNK 0 8.195 -3.006 0.327 0.00 0.00 C+0 HETATM 17 C UNK 0 8.278 -2.949 -1.051 0.00 0.00 C+0 HETATM 18 O UNK 0 9.436 -3.326 -1.748 0.00 0.00 O+0 HETATM 19 C UNK 0 7.203 -2.509 -1.754 0.00 0.00 C+0 HETATM 20 C UNK 0 6.060 -2.126 -1.085 0.00 0.00 C+0 HETATM 21 C UNK 0 6.039 1.011 0.129 0.00 0.00 C+0 HETATM 22 O UNK 0 6.364 1.090 -1.112 0.00 0.00 O+0 HETATM 23 N UNK 0 7.124 1.190 1.054 0.00 0.00 N+0 HETATM 24 C UNK 0 8.486 1.410 0.558 0.00 0.00 C+0 HETATM 25 C UNK 0 8.775 2.892 0.727 0.00 0.00 C+0 HETATM 26 O UNK 0 7.884 3.624 1.201 0.00 0.00 O+0 HETATM 27 O UNK 0 9.987 3.449 0.373 0.00 0.00 O+0 HETATM 28 C UNK 0 9.507 0.588 1.267 0.00 0.00 C+0 HETATM 29 C UNK 0 9.724 0.856 2.712 0.00 0.00 C+0 HETATM 30 C UNK 0 10.765 0.485 0.518 0.00 0.00 C+0 HETATM 31 O UNK 0 10.838 1.107 -0.599 0.00 0.00 O+0 HETATM 32 N UNK 0 11.879 -0.250 0.936 0.00 0.00 N+0 HETATM 33 C UNK 0 13.077 -0.334 0.106 0.00 0.00 C+0 HETATM 34 C UNK 0 14.143 0.573 0.654 0.00 0.00 C+0 HETATM 35 C UNK 0 15.380 0.496 -0.198 0.00 0.00 C+0 HETATM 36 C UNK 0 16.470 1.453 0.184 0.00 0.00 C+0 HETATM 37 N UNK 0 16.176 2.809 0.117 0.00 0.00 N+0 HETATM 38 C UNK 0 15.413 3.642 -0.373 0.00 0.00 C+0 HETATM 39 N UNK 0 15.592 5.061 -0.069 0.00 0.00 N+0 HETATM 40 N UNK 0 14.341 3.378 -1.250 0.00 0.00 N+0 HETATM 41 C UNK 0 13.482 -1.740 0.085 0.00 0.00 C+0 HETATM 42 O UNK 0 12.855 -2.611 0.777 0.00 0.00 O+0 HETATM 43 O UNK 0 14.526 -2.206 -0.657 0.00 0.00 O+0 HETATM 44 N UNK 0 -2.463 -0.541 -1.457 0.00 0.00 N+0 HETATM 45 C UNK 0 -2.918 0.656 -0.709 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.644 -1.804 -0.863 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.186 -2.833 -1.416 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.399 -1.892 0.428 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.205 -3.234 1.029 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.020 -3.415 2.307 0.00 0.00 C+0 HETATM 51 N UNK 0 -5.426 -3.294 2.049 0.00 0.00 N+0 HETATM 52 C UNK 0 -6.362 -2.542 2.766 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.924 -1.863 3.789 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.799 -2.441 2.483 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.459 -1.580 3.546 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.002 -1.781 1.146 0.00 0.00 C+0 HETATM 57 N UNK 0 -7.388 -2.517 0.065 0.00 0.00 N+0 HETATM 58 C UNK 0 -9.457 -1.505 0.882 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.861 -0.741 -0.085 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.268 -0.435 -0.387 0.00 0.00 C+0 HETATM 61 C UNK 0 -12.298 -1.056 0.449 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.570 0.345 -1.404 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.925 0.752 -1.827 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.225 0.230 -3.240 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.999 2.239 -1.911 0.00 0.00 C+0 HETATM 66 C UNK 0 -12.733 3.048 -0.703 0.00 0.00 C+0 HETATM 67 C UNK 0 -13.603 2.857 0.454 0.00 0.00 C+0 HETATM 68 C UNK 0 -14.809 3.561 0.444 0.00 0.00 C+0 HETATM 69 C UNK 0 -15.657 3.444 1.523 0.00 0.00 C+0 HETATM 70 C UNK 0 -15.324 2.645 2.601 0.00 0.00 C+0 HETATM 71 C UNK 0 -14.141 1.965 2.593 0.00 0.00 C+0 HETATM 72 C UNK 0 -13.291 2.075 1.522 0.00 0.00 C+0 HETATM 73 O UNK 0 -14.179 2.653 -2.570 0.00 0.00 O+0 HETATM 74 C UNK 0 -13.958 3.215 -3.802 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.732 -4.812 2.790 0.00 0.00 C+0 HETATM 76 O UNK 0 -4.673 -5.614 2.882 0.00 0.00 O+0 HETATM 77 O UNK 0 -2.452 -5.155 3.107 0.00 0.00 O+0 HETATM 78 H UNK 0 -3.570 -0.965 -3.688 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.209 -0.413 -4.819 0.00 0.00 H+0 HETATM 80 H UNK 0 0.119 0.165 -0.798 0.00 0.00 H+0 HETATM 81 H UNK 0 1.501 1.953 -2.458 0.00 0.00 H+0 HETATM 82 H UNK 0 3.514 0.516 -3.125 0.00 0.00 H+0 HETATM 83 H UNK 0 2.082 0.670 -4.114 0.00 0.00 H+0 HETATM 84 H UNK 0 2.236 -0.849 -3.214 0.00 0.00 H+0 HETATM 85 H UNK 0 4.235 0.237 -1.443 0.00 0.00 H+0 HETATM 86 H UNK 0 4.297 1.619 1.171 0.00 0.00 H+0 HETATM 87 H UNK 0 3.537 -0.369 1.975 0.00 0.00 H+0 HETATM 88 H UNK 0 5.274 -0.257 2.284 0.00 0.00 H+0 HETATM 89 H UNK 0 3.791 -2.074 0.279 0.00 0.00 H+0 HETATM 90 H UNK 0 4.554 -2.493 1.802 0.00 0.00 H+0 HETATM 91 H UNK 0 6.999 -2.670 2.069 0.00 0.00 H+0 HETATM 92 H UNK 0 9.068 -3.362 0.840 0.00 0.00 H+0 HETATM 93 H UNK 0 10.128 -2.590 -1.925 0.00 0.00 H+0 HETATM 94 H UNK 0 7.207 -2.440 -2.848 0.00 0.00 H+0 HETATM 95 H UNK 0 5.235 -1.804 -1.710 0.00 0.00 H+0 HETATM 96 H UNK 0 6.976 1.162 2.082 0.00 0.00 H+0 HETATM 97 H UNK 0 8.553 1.250 -0.528 0.00 0.00 H+0 HETATM 98 H UNK 0 10.038 4.337 -0.092 0.00 0.00 H+0 HETATM 99 H UNK 0 9.016 -0.483 1.242 0.00 0.00 H+0 HETATM 100 H UNK 0 10.836 0.971 2.948 0.00 0.00 H+0 HETATM 101 H UNK 0 9.427 0.002 3.369 0.00 0.00 H+0 HETATM 102 H UNK 0 9.288 1.810 3.055 0.00 0.00 H+0 HETATM 103 H UNK 0 11.896 -0.752 1.853 0.00 0.00 H+0 HETATM 104 H UNK 0 12.845 0.090 -0.916 0.00 0.00 H+0 HETATM 105 H UNK 0 14.409 0.271 1.707 0.00 0.00 H+0 HETATM 106 H UNK 0 13.803 1.614 0.712 0.00 0.00 H+0 HETATM 107 H UNK 0 15.877 -0.532 -0.041 0.00 0.00 H+0 HETATM 108 H UNK 0 15.204 0.550 -1.282 0.00 0.00 H+0 HETATM 109 H UNK 0 17.399 1.232 -0.464 0.00 0.00 H+0 HETATM 110 H UNK 0 16.859 1.192 1.207 0.00 0.00 H+0 HETATM 111 H UNK 0 15.691 5.707 -0.869 0.00 0.00 H+0 HETATM 112 H UNK 0 15.619 5.404 0.897 0.00 0.00 H+0 HETATM 113 H UNK 0 14.341 2.567 -1.885 0.00 0.00 H+0 HETATM 114 H UNK 0 13.506 4.016 -1.289 0.00 0.00 H+0 HETATM 115 H UNK 0 14.545 -3.101 -1.125 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.993 0.646 -0.540 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.302 0.723 0.222 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.691 1.554 -1.308 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.044 -1.061 1.090 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.457 -1.669 0.190 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.125 -3.357 1.295 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.446 -4.054 0.313 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.669 -2.709 3.102 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.807 -3.847 1.229 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.309 -3.435 2.522 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.794 -0.719 3.821 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.424 -1.155 3.218 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.610 -2.130 4.497 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.497 -0.789 1.165 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.618 -1.994 -0.833 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.842 -3.448 -0.010 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.186 -1.967 1.531 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.066 -0.304 -0.712 0.00 0.00 H+0 HETATM 134 H UNK 0 -13.259 -0.573 0.474 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.373 -2.153 0.177 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.953 -1.098 1.528 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.683 0.707 -1.967 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.659 0.322 -1.139 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.465 0.500 -3.972 0.00 0.00 H+0 HETATM 140 H UNK 0 -14.240 0.522 -3.546 0.00 0.00 H+0 HETATM 141 H UNK 0 -13.223 -0.885 -3.145 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.189 2.530 -2.661 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.674 4.120 -1.029 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.688 2.791 -0.351 0.00 0.00 H+0 HETATM 145 H UNK 0 -15.092 4.206 -0.389 0.00 0.00 H+0 HETATM 146 H UNK 0 -16.610 3.993 1.527 0.00 0.00 H+0 HETATM 147 H UNK 0 -15.979 2.531 3.479 0.00 0.00 H+0 HETATM 148 H UNK 0 -13.848 1.333 3.421 0.00 0.00 H+0 HETATM 149 H UNK 0 -12.326 1.534 1.529 0.00 0.00 H+0 HETATM 150 H UNK 0 -14.968 3.488 -4.225 0.00 0.00 H+0 HETATM 151 H UNK 0 -13.396 4.176 -3.773 0.00 0.00 H+0 HETATM 152 H UNK 0 -13.480 2.580 -4.548 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.100 -6.075 2.948 0.00 0.00 H+0 CONECT 1 2 78 79 CONECT 2 1 3 44 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 80 CONECT 6 5 7 8 81 CONECT 7 6 82 83 84 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 85 CONECT 11 10 12 21 86 CONECT 12 11 13 87 88 CONECT 13 12 14 89 90 CONECT 14 13 15 20 CONECT 15 14 16 91 CONECT 16 15 17 92 CONECT 17 16 18 19 CONECT 18 17 93 CONECT 19 17 20 94 CONECT 20 19 14 95 CONECT 21 11 22 23 CONECT 22 21 CONECT 23 21 24 96 CONECT 24 23 25 28 97 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 98 CONECT 28 24 29 30 99 CONECT 29 28 100 101 102 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 103 CONECT 33 32 34 41 104 CONECT 34 33 35 105 106 CONECT 35 34 36 107 108 CONECT 36 35 37 109 110 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 111 112 CONECT 40 38 113 114 CONECT 41 33 42 43 CONECT 42 41 CONECT 43 41 115 CONECT 44 2 45 46 CONECT 45 44 116 117 118 CONECT 46 44 47 48 CONECT 47 46 CONECT 48 46 49 119 120 CONECT 49 48 50 121 122 CONECT 50 49 51 75 123 CONECT 51 50 52 124 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 125 CONECT 55 54 126 127 128 CONECT 56 54 57 58 129 CONECT 57 56 130 131 CONECT 58 56 59 132 CONECT 59 58 60 133 CONECT 60 59 61 62 CONECT 61 60 134 135 136 CONECT 62 60 63 137 CONECT 63 62 64 65 138 CONECT 64 63 139 140 141 CONECT 65 63 66 73 142 CONECT 66 65 67 143 144 CONECT 67 66 68 72 CONECT 68 67 69 145 CONECT 69 68 70 146 CONECT 70 69 71 147 CONECT 71 70 72 148 CONECT 72 71 67 149 CONECT 73 65 74 CONECT 74 73 150 151 152 CONECT 75 50 76 77 CONECT 76 75 CONECT 77 75 153 CONECT 78 1 CONECT 79 1 CONECT 80 5 CONECT 81 6 CONECT 82 7 CONECT 83 7 CONECT 84 7 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 13 CONECT 90 13 CONECT 91 15 CONECT 92 16 CONECT 93 18 CONECT 94 19 CONECT 95 20 CONECT 96 23 CONECT 97 24 CONECT 98 27 CONECT 99 28 CONECT 100 29 CONECT 101 29 CONECT 102 29 CONECT 103 32 CONECT 104 33 CONECT 105 34 CONECT 106 34 CONECT 107 35 CONECT 108 35 CONECT 109 36 CONECT 110 36 CONECT 111 39 CONECT 112 39 CONECT 113 40 CONECT 114 40 CONECT 115 43 CONECT 116 45 CONECT 117 45 CONECT 118 45 CONECT 119 48 CONECT 120 48 CONECT 121 49 CONECT 122 49 CONECT 123 50 CONECT 124 51 CONECT 125 54 CONECT 126 55 CONECT 127 55 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 57 CONECT 132 58 CONECT 133 59 CONECT 134 61 CONECT 135 61 CONECT 136 61 CONECT 137 62 CONECT 138 63 CONECT 139 64 CONECT 140 64 CONECT 141 64 CONECT 142 65 CONECT 143 66 CONECT 144 66 CONECT 145 68 CONECT 146 69 CONECT 147 70 CONECT 148 71 CONECT 149 72 CONECT 150 74 CONECT 151 74 CONECT 152 74 CONECT 153 77 MASTER 0 0 0 0 0 0 0 0 153 0 308 0 END SMILES for NP0013417 ([seco‐4/5]MC‐HtyR)[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N(C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0013417 ([seco‐4/5]MC‐HtyR)InChI=1S/C53H76N10O14/c1-29(27-30(2)42(77-8)28-36-13-10-9-11-14-36)16-22-38(54)31(3)45(66)61-41(51(73)74)24-25-43(65)63(7)34(6)48(69)58-33(5)47(68)59-39(23-19-35-17-20-37(64)21-18-35)49(70)62-44(52(75)76)32(4)46(67)60-40(50(71)72)15-12-26-57-53(55)56/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28,54H2,1-5,7-8H3,(H,58,69)(H,59,68)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H,75,76)(H4,55,56,57)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1 3D Structure for NP0013417 ([seco‐4/5]MC‐HtyR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H76N10O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1077.2470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1076.55425 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S,3R)-3-[(2S)-2-[(2R)-2-{2-[(4R)-4-[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienamido]-4-carboxy-N-methylbutanamido]prop-2-enamido}propanamido]-4-(4-hydroxyphenyl)butanamido]-3-carboxy-2-methylpropanamido]-5-[(diaminomethylidene)amino]pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S,3R)-3-[(2S)-2-[(2R)-2-{2-[(4R)-4-[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienamido]-4-carboxy-N-methylbutanamido]prop-2-enamido}propanamido]-4-(4-hydroxyphenyl)butanamido]-3-carboxy-2-methylpropanamido]-5-[(diaminomethylidene)amino]pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@H](N)[C@H](C)C(=O)N[C@H](CCC(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H76N10O14/c1-29(27-30(2)42(77-8)28-36-13-10-9-11-14-36)16-22-38(54)31(3)45(66)61-41(51(73)74)24-25-43(65)63(7)34(6)48(69)58-33(5)47(68)59-39(23-19-35-17-20-37(64)21-18-35)49(70)62-44(52(75)76)32(4)46(67)60-40(50(71)72)15-12-26-57-53(55)56/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28,54H2,1-5,7-8H3,(H,58,69)(H,59,68)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H,75,76)(H4,55,56,57)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WTVAONJAVUUYCZ-CWXGWYCISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028763 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684789 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
