Showing NP-Card for [D-Leu1]MC‐HilR (NP0011723)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:19:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011723 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Leu1]MC‐HilR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Leu1]MC‐HilR is found in Phormidium sp. DVL1003c. Based on a literature review very few articles have been published on [D-Leu1]MC-HilR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011723 ([D-Leu1]MC‐HilR)
Mrv1652307012121563D
157158 0 0 0 0 999 V2000
5.7038 -6.5944 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -5.4283 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 -4.2896 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 -4.5895 2.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6051 -2.9642 1.4042 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5807 -2.3572 0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6125 -3.4065 0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6594 -2.9602 -0.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5904 -4.1700 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0401 -2.7231 -2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2282 -1.1930 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5210 -1.2404 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6785 -0.0617 1.7534 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 1.0242 1.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4340 2.3448 1.7199 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8274 2.6736 1.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1037 2.7823 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 3.9606 2.0258 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4036 5.1066 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 1.0177 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 0.4238 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 1.6043 -0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 1.4436 -0.6976 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8466 0.1570 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 -0.6866 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -0.2408 0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 2.6680 -0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0110 2.5990 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 3.3338 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 4.5262 -1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 2.7739 -1.6414 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 2.3470 -0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5154 3.3942 -0.2380 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1496 4.4571 -1.0591 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1963 5.3029 -1.8173 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8743 6.3511 -2.5782 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 7.5455 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 8.4662 -3.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 7.9830 -0.9609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 1.5042 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 1.5806 -3.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 0.6162 -1.3599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 0.0919 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9244 0.5880 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0775 0.4495 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3713 0.8828 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 1.4568 1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4589 0.6979 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8413 1.0095 0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1551 2.1477 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7346 -0.2115 0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1454 0.2718 0.4672 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0899 -0.8784 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7388 -1.4511 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6152 -2.5197 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8488 -3.0295 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2147 -2.4744 2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3365 -1.4012 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3001 -1.0380 1.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9787 -2.3116 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6396 -1.4259 -0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8089 -1.9367 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -1.9493 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -1.1994 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 -3.0741 0.3501 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 -3.4143 -0.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1572 -2.5768 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 -1.5479 -2.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 -2.9738 -3.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 -3.3659 -0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2352 -4.7526 -0.2933 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5689 -4.7015 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 -3.9561 -2.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7021 -5.4332 -0.5525 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3919 -6.2590 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6644 -7.4647 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 -6.7092 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 -2.2414 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -2.1261 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0651 -3.7614 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1265 -4.2781 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2201 -2.0606 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4376 -3.9126 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0244 -4.9872 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9073 -4.5873 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8783 -2.6432 -2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4781 -1.7704 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 -3.6044 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8652 0.0972 2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9042 0.9005 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 2.2863 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7032 3.1458 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5523 1.8926 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7196 1.9361 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7934 3.6746 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2127 3.0086 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3908 3.8788 3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3103 4.1499 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 5.0058 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8732 6.0762 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4281 4.9666 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 2.2506 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7756 1.3496 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 -0.6273 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4404 3.4149 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 1.7517 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 2.7846 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 3.5179 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 2.6421 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 1.5856 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 3.9561 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 2.9512 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 4.0709 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 5.1239 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 5.8243 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 4.6739 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 9.4848 -2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 8.1430 -3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 8.4042 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1007 7.9033 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 0.3045 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 0.4190 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 1.0538 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0207 -0.0414 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 1.4001 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 2.5181 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2401 0.8772 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2593 0.1817 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 1.4114 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2289 2.4911 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5423 3.0282 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0436 2.0542 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7205 -0.7718 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2169 0.8764 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4799 0.9438 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5546 -1.0522 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1257 -2.9700 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5241 -3.8642 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3819 -2.8554 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8553 -0.9940 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6451 -2.8899 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8204 -2.8297 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1089 -2.2433 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8634 -1.8170 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7158 -2.1043 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9670 -1.2222 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 -2.9303 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7279 -3.8488 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 -4.4621 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 -3.9480 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7247 -2.9619 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -2.7212 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -5.4143 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 -5.1298 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4753 -6.2652 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 -5.8189 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 -7.2776 -1.5017 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
14 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 3 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 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
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
43 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 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
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 2 1 0 0 0 0
58 53 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 6 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
8 82 1 1 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 1 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 1 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
17 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
19101 1 0 0 0 0
22102 1 0 0 0 0
23103 1 6 0 0 0
26104 1 0 0 0 0
27105 1 1 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
31109 1 0 0 0 0
32110 1 1 0 0 0
33111 1 0 0 0 0
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55137 1 0 0 0 0
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58140 1 0 0 0 0
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60142 1 0 0 0 0
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61144 1 6 0 0 0
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62146 1 0 0 0 0
62147 1 0 0 0 0
65148 1 0 0 0 0
66149 1 6 0 0 0
69150 1 0 0 0 0
70151 1 0 0 0 0
70152 1 0 0 0 0
71153 1 0 0 0 0
71154 1 0 0 0 0
75155 1 0 0 0 0
75156 1 0 0 0 0
75157 1 0 0 0 0
M END
3D MOL for NP0011723 ([D-Leu1]MC‐HilR)
RDKit 3D
157158 0 0 0 0 0 0 0 0999 V2000
5.7038 -6.5944 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -5.4283 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 -4.2896 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 -4.5895 2.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6051 -2.9642 1.4042 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5807 -2.3572 0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6125 -3.4065 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6594 -2.9602 -0.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5904 -4.1700 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0401 -2.7231 -2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2282 -1.1930 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5210 -1.2404 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6785 -0.0617 1.7534 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 1.0242 1.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4340 2.3448 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8274 2.6736 1.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1037 2.7823 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 3.9606 2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4036 5.1066 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 1.0177 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 0.4238 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 1.6043 -0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 1.4436 -0.6976 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8466 0.1570 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 -0.6866 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -0.2408 0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 2.6680 -0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0110 2.5990 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 3.3338 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 4.5262 -1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 2.7739 -1.6414 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 2.3470 -0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5154 3.3942 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 4.4571 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1963 5.3029 -1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8743 6.3511 -2.5782 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 7.5455 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 8.4662 -3.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 7.9830 -0.9609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 1.5042 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 1.5806 -3.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 0.6162 -1.3599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 0.0919 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9244 0.5880 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0775 0.4495 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3713 0.8828 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 1.4568 1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4589 0.6979 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8413 1.0095 0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1551 2.1477 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7346 -0.2115 0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1454 0.2718 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0899 -0.8784 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7388 -1.4511 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6152 -2.5197 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8488 -3.0295 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.3365 -1.4012 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
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75155 1 0
75156 1 0
75157 1 0
M END
3D SDF for NP0011723 ([D-Leu1]MC‐HilR)
Mrv1652307012121563D
157158 0 0 0 0 999 V2000
5.7038 -6.5944 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5807 -2.3572 0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6125 -3.4065 0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6594 -2.9602 -0.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5904 -4.1700 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0401 -2.7231 -2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2282 -1.1930 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5210 -1.2404 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6785 -0.0617 1.7534 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 1.0242 1.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4340 2.3448 1.7199 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8274 2.6736 1.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1037 2.7823 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 3.9606 2.0258 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4036 5.1066 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 1.0177 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 0.4238 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2059 1.4436 -0.6976 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8466 0.1570 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 -0.6866 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5689 -4.7015 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9042 0.9005 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 2.2863 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2426 5.0058 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8732 6.0762 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4281 4.9666 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7756 1.3496 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 -0.6273 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4404 3.4149 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8059 2.7846 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2806 -2.7212 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -5.4143 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 -5.1298 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4753 -6.2652 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 -5.8189 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 -7.2776 -1.5017 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
14 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 3 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 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
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
43 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 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
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 2 1 0 0 0 0
58 53 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 6 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
8 82 1 1 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 1 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 1 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
17 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
19101 1 0 0 0 0
22102 1 0 0 0 0
23103 1 6 0 0 0
26104 1 0 0 0 0
27105 1 1 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
31109 1 0 0 0 0
32110 1 1 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
42121 1 0 0 0 0
43122 1 1 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
47125 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
48128 1 0 0 0 0
49129 1 6 0 0 0
50130 1 0 0 0 0
50131 1 0 0 0 0
50132 1 0 0 0 0
51133 1 6 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
57139 1 0 0 0 0
58140 1 0 0 0 0
60141 1 0 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 6 0 0 0
62145 1 0 0 0 0
62146 1 0 0 0 0
62147 1 0 0 0 0
65148 1 0 0 0 0
66149 1 6 0 0 0
69150 1 0 0 0 0
70151 1 0 0 0 0
70152 1 0 0 0 0
71153 1 0 0 0 0
71154 1 0 0 0 0
75155 1 0 0 0 0
75156 1 0 0 0 0
75157 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011723
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[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]
> <INCHI_IDENTIFIER>
InChI=1S/C53H82N10O12/c1-12-30(4)27-41-50(70)62-44(52(73)74)34(8)46(66)58-38(19-16-24-56-53(54)55)48(68)57-37(21-20-31(5)26-32(6)42(75-11)28-36-17-14-13-15-18-36)33(7)45(65)59-39(51(71)72)22-23-43(64)63(10)35(9)47(67)60-40(25-29(2)3)49(69)61-41/h13-15,17-18,20-21,26,29-30,32-34,37-42,44H,9,12,16,19,22-25,27-28H2,1-8,10-11H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b21-20+,31-26+/t30-,32-,33-,34-,37-,38-,39+,40+,41-,42-,44+/m0/s1
> <INCHI_KEY>
YDQPVIVPYIKYPZ-FRZRWRADSA-N
> <FORMULA>
C53H82N10O12
> <MOLECULAR_WEIGHT>
1051.297
> <EXACT_MASS>
1050.61136812
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
114.88303279628634
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
2.12
> <JCHEM_LOGP>
0.25839579476145214
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.719601207689952
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.101489198781789
> <JCHEM_PKA_STRONGEST_BASIC>
10.826523131918309
> <JCHEM_POLAR_SURFACE_AREA>
343.14
> <JCHEM_REFRACTIVITY>
281.5563000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011723 ([D-Leu1]MC‐HilR)
RDKit 3D
157158 0 0 0 0 0 0 0 0999 V2000
5.7038 -6.5944 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -5.4283 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 -4.2896 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 -4.5895 2.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6051 -2.9642 1.4042 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5807 -2.3572 0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6125 -3.4065 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6594 -2.9602 -0.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5904 -4.1700 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0401 -2.7231 -2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2282 -1.1930 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5210 -1.2404 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6785 -0.0617 1.7534 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 1.0242 1.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4340 2.3448 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8274 2.6736 1.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1037 2.7823 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 3.9606 2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4036 5.1066 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 1.0177 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 0.4238 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 1.6043 -0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 1.4436 -0.6976 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8466 0.1570 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 -0.6866 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -0.2408 0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 2.6680 -0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0110 2.5990 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 3.3338 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 4.5262 -1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 2.7739 -1.6414 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 2.3470 -0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5154 3.3942 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 4.4571 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1963 5.3029 -1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8743 6.3511 -2.5782 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 7.5455 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 8.4662 -3.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 7.9830 -0.9609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 1.5042 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 1.5806 -3.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 0.6162 -1.3599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 0.0919 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9244 0.5880 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0775 0.4495 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3713 0.8828 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 1.4568 1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4589 0.6979 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8413 1.0095 0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1551 2.1477 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7346 -0.2115 0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1454 0.2718 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0899 -0.8784 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7388 -1.4511 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6152 -2.5197 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8488 -3.0295 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2147 -2.4744 2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3365 -1.4012 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3001 -1.0380 1.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9787 -2.3116 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6396 -1.4259 -0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8089 -1.9367 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -1.9493 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -1.1994 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 -3.0741 0.3501 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 -3.4143 -0.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1572 -2.5768 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 -1.5479 -2.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 -2.9738 -3.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 -3.3659 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 -4.7526 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 -4.7015 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 -3.9561 -2.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7021 -5.4332 -0.5525 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3919 -6.2590 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6644 -7.4647 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 -6.7092 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 -2.2414 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -2.1261 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0651 -3.7614 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1265 -4.2781 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2201 -2.0606 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4376 -3.9126 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0244 -4.9872 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9073 -4.5873 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8783 -2.6432 -2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4781 -1.7704 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 -3.6044 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8652 0.0972 2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9042 0.9005 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 2.2863 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7032 3.1458 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5523 1.8926 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7196 1.9361 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7934 3.6746 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2127 3.0086 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3908 3.8788 3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3103 4.1499 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 5.0058 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8732 6.0762 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4281 4.9666 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 2.2506 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7756 1.3496 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 -0.6273 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4404 3.4149 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 1.7517 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 2.7846 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 3.5179 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 2.6421 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 1.5856 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 3.9561 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 2.9512 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 4.0709 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 5.1239 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 5.8243 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 4.6739 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 9.4848 -2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 8.1430 -3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 8.4042 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1007 7.9033 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 0.3045 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 0.4190 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 1.0538 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0207 -0.0414 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 1.4001 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 2.5181 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2401 0.8772 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2593 0.1817 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 1.4114 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2289 2.4911 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5423 3.0282 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0436 2.0542 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7205 -0.7718 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2169 0.8764 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2806 -2.7212 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3473 -5.1298 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4753 -6.2652 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 -5.8189 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 -7.2776 -1.5017 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
7 8 1 0
8 9 1 0
8 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
14 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
23 27 1 0
27 28 1 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 3
37 38 1 0
37 39 1 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
51 59 1 0
59 60 1 0
43 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
66 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
74 2 1 0
58 53 1 0
1 76 1 0
1 77 1 0
5 78 1 0
6 79 1 6
7 80 1 0
7 81 1 0
8 82 1 1
9 83 1 0
9 84 1 0
9 85 1 0
10 86 1 0
10 87 1 0
10 88 1 0
13 89 1 0
14 90 1 1
15 91 1 0
15 92 1 0
16 93 1 1
17 94 1 0
17 95 1 0
17 96 1 0
18 97 1 0
18 98 1 0
19 99 1 0
19100 1 0
19101 1 0
22102 1 0
23103 1 6
26104 1 0
27105 1 1
28106 1 0
28107 1 0
28108 1 0
31109 1 0
32110 1 1
33111 1 0
33112 1 0
34113 1 0
34114 1 0
35115 1 0
35116 1 0
38117 1 0
38118 1 0
39119 1 0
39120 1 0
42121 1 0
43122 1 1
44123 1 0
45124 1 0
47125 1 0
47126 1 0
47127 1 0
48128 1 0
49129 1 6
50130 1 0
50131 1 0
50132 1 0
51133 1 6
52134 1 0
52135 1 0
54136 1 0
55137 1 0
56138 1 0
57139 1 0
58140 1 0
60141 1 0
60142 1 0
60143 1 0
61144 1 6
62145 1 0
62146 1 0
62147 1 0
65148 1 0
66149 1 6
69150 1 0
70151 1 0
70152 1 0
71153 1 0
71154 1 0
75155 1 0
75156 1 0
75157 1 0
M END
PDB for NP0011723 ([D-Leu1]MC‐HilR)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 5.704 -6.594 1.230 0.00 0.00 C+0 HETATM 2 C UNK 0 5.231 -5.428 0.758 0.00 0.00 C+0 HETATM 3 C UNK 0 5.317 -4.290 1.652 0.00 0.00 C+0 HETATM 4 O UNK 0 5.080 -4.590 2.889 0.00 0.00 O+0 HETATM 5 N UNK 0 5.605 -2.964 1.404 0.00 0.00 N+0 HETATM 6 C UNK 0 6.581 -2.357 0.520 0.00 0.00 C+0 HETATM 7 C UNK 0 7.612 -3.406 0.154 0.00 0.00 C+0 HETATM 8 C UNK 0 8.659 -2.960 -0.807 0.00 0.00 C+0 HETATM 9 C UNK 0 9.590 -4.170 -1.019 0.00 0.00 C+0 HETATM 10 C UNK 0 8.040 -2.723 -2.203 0.00 0.00 C+0 HETATM 11 C UNK 0 7.228 -1.193 1.193 0.00 0.00 C+0 HETATM 12 O UNK 0 8.521 -1.240 1.277 0.00 0.00 O+0 HETATM 13 N UNK 0 6.678 -0.062 1.753 0.00 0.00 N+0 HETATM 14 C UNK 0 5.884 1.024 1.238 0.00 0.00 C+0 HETATM 15 C UNK 0 6.434 2.345 1.720 0.00 0.00 C+0 HETATM 16 C UNK 0 7.827 2.674 1.355 0.00 0.00 C+0 HETATM 17 C UNK 0 8.104 2.782 -0.112 0.00 0.00 C+0 HETATM 18 C UNK 0 8.304 3.961 2.026 0.00 0.00 C+0 HETATM 19 C UNK 0 7.404 5.107 1.581 0.00 0.00 C+0 HETATM 20 C UNK 0 5.686 1.018 -0.200 0.00 0.00 C+0 HETATM 21 O UNK 0 6.562 0.424 -0.887 0.00 0.00 O+0 HETATM 22 N UNK 0 4.619 1.604 -0.919 0.00 0.00 N+0 HETATM 23 C UNK 0 3.206 1.444 -0.698 0.00 0.00 C+0 HETATM 24 C UNK 0 2.847 0.157 -0.099 0.00 0.00 C+0 HETATM 25 O UNK 0 3.776 -0.687 0.053 0.00 0.00 O+0 HETATM 26 O UNK 0 1.612 -0.241 0.320 0.00 0.00 O+0 HETATM 27 C UNK 0 2.581 2.668 -0.156 0.00 0.00 C+0 HETATM 28 C UNK 0 2.011 2.599 1.225 0.00 0.00 C+0 HETATM 29 C UNK 0 1.642 3.334 -1.119 0.00 0.00 C+0 HETATM 30 O UNK 0 1.919 4.526 -1.526 0.00 0.00 O+0 HETATM 31 N UNK 0 0.454 2.774 -1.641 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.710 2.347 -0.915 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.515 3.394 -0.238 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.150 4.457 -1.059 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.196 5.303 -1.817 0.00 0.00 C+0 HETATM 36 N UNK 0 -1.874 6.351 -2.578 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.033 7.545 -2.210 0.00 0.00 C+0 HETATM 38 N UNK 0 -2.710 8.466 -3.043 0.00 0.00 N+0 HETATM 39 N UNK 0 -1.539 7.983 -0.961 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.564 1.504 -1.810 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.386 1.581 -3.054 0.00 0.00 O+0 HETATM 42 N UNK 0 -2.570 0.616 -1.360 0.00 0.00 N+0 HETATM 43 C UNK 0 -2.650 0.092 -0.021 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.924 0.588 0.641 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.077 0.450 0.035 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.371 0.883 0.563 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.493 1.457 1.911 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.459 0.698 -0.138 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.841 1.010 0.091 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.155 2.148 0.972 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.735 -0.212 0.236 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.145 0.272 0.467 0.00 0.00 C+0 HETATM 53 C UNK 0 -12.090 -0.878 0.619 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.739 -1.451 -0.454 0.00 0.00 C+0 HETATM 55 C UNK 0 -13.615 -2.520 -0.301 0.00 0.00 C+0 HETATM 56 C UNK 0 -13.849 -3.030 0.957 0.00 0.00 C+0 HETATM 57 C UNK 0 -13.215 -2.474 2.033 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.336 -1.401 1.869 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.300 -1.038 1.255 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.979 -2.312 0.814 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.640 -1.426 -0.031 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.809 -1.937 0.851 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.422 -1.949 0.632 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.049 -1.199 1.634 0.00 0.00 O+0 HETATM 65 N UNK 0 -0.661 -3.074 0.350 0.00 0.00 N+0 HETATM 66 C UNK 0 0.211 -3.414 -0.734 0.00 0.00 C+0 HETATM 67 C UNK 0 0.157 -2.577 -1.926 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.506 -1.548 -2.124 0.00 0.00 O+0 HETATM 69 O UNK 0 0.966 -2.974 -3.024 0.00 0.00 O+0 HETATM 70 C UNK 0 1.674 -3.366 -0.258 0.00 0.00 C+0 HETATM 71 C UNK 0 2.235 -4.753 -0.293 0.00 0.00 C+0 HETATM 72 C UNK 0 3.569 -4.702 -0.984 0.00 0.00 C+0 HETATM 73 O UNK 0 3.687 -3.956 -2.023 0.00 0.00 O+0 HETATM 74 N UNK 0 4.702 -5.433 -0.553 0.00 0.00 N+0 HETATM 75 C UNK 0 5.392 -6.259 -1.572 0.00 0.00 C+0 HETATM 76 H UNK 0 5.664 -7.465 0.609 0.00 0.00 H+0 HETATM 77 H UNK 0 6.128 -6.709 2.221 0.00 0.00 H+0 HETATM 78 H UNK 0 5.026 -2.241 1.944 0.00 0.00 H+0 HETATM 79 H UNK 0 6.050 -2.126 -0.409 0.00 0.00 H+0 HETATM 80 H UNK 0 8.065 -3.761 1.127 0.00 0.00 H+0 HETATM 81 H UNK 0 7.127 -4.278 -0.281 0.00 0.00 H+0 HETATM 82 H UNK 0 9.220 -2.061 -0.599 0.00 0.00 H+0 HETATM 83 H UNK 0 10.438 -3.913 -1.679 0.00 0.00 H+0 HETATM 84 H UNK 0 9.024 -4.987 -1.537 0.00 0.00 H+0 HETATM 85 H UNK 0 9.907 -4.587 -0.040 0.00 0.00 H+0 HETATM 86 H UNK 0 8.878 -2.643 -2.922 0.00 0.00 H+0 HETATM 87 H UNK 0 7.478 -1.770 -2.238 0.00 0.00 H+0 HETATM 88 H UNK 0 7.432 -3.604 -2.495 0.00 0.00 H+0 HETATM 89 H UNK 0 6.865 0.097 2.826 0.00 0.00 H+0 HETATM 90 H UNK 0 4.904 0.901 1.809 0.00 0.00 H+0 HETATM 91 H UNK 0 6.398 2.286 2.852 0.00 0.00 H+0 HETATM 92 H UNK 0 5.703 3.146 1.472 0.00 0.00 H+0 HETATM 93 H UNK 0 8.552 1.893 1.739 0.00 0.00 H+0 HETATM 94 H UNK 0 8.720 1.936 -0.490 0.00 0.00 H+0 HETATM 95 H UNK 0 8.793 3.675 -0.264 0.00 0.00 H+0 HETATM 96 H UNK 0 7.213 3.009 -0.725 0.00 0.00 H+0 HETATM 97 H UNK 0 8.391 3.879 3.109 0.00 0.00 H+0 HETATM 98 H UNK 0 9.310 4.150 1.601 0.00 0.00 H+0 HETATM 99 H UNK 0 7.243 5.006 0.484 0.00 0.00 H+0 HETATM 100 H UNK 0 7.873 6.076 1.824 0.00 0.00 H+0 HETATM 101 H UNK 0 6.428 4.967 2.085 0.00 0.00 H+0 HETATM 102 H UNK 0 4.868 2.251 -1.730 0.00 0.00 H+0 HETATM 103 H UNK 0 2.776 1.350 -1.760 0.00 0.00 H+0 HETATM 104 H UNK 0 1.577 -0.627 1.281 0.00 0.00 H+0 HETATM 105 H UNK 0 3.440 3.415 -0.024 0.00 0.00 H+0 HETATM 106 H UNK 0 1.386 1.752 1.466 0.00 0.00 H+0 HETATM 107 H UNK 0 2.806 2.785 2.012 0.00 0.00 H+0 HETATM 108 H UNK 0 1.364 3.518 1.341 0.00 0.00 H+0 HETATM 109 H UNK 0 0.421 2.642 -2.716 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.316 1.586 -0.171 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.783 3.956 0.439 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.234 2.951 0.509 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.988 4.071 -1.697 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.703 5.124 -0.317 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.510 5.824 -1.120 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.610 4.674 -2.528 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.783 9.485 -2.852 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.186 8.143 -3.923 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.588 8.404 -0.869 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.101 7.903 -0.089 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.327 0.305 -2.046 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.824 0.419 0.626 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.868 1.054 1.603 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.021 -0.041 -0.955 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.516 1.400 2.478 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.730 2.518 1.856 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.240 0.877 2.519 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.259 0.182 -1.119 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.233 1.411 -0.968 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.229 2.491 0.725 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.542 3.028 0.610 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.044 2.054 2.038 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.720 -0.772 -0.706 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.217 0.876 1.419 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.480 0.944 -0.344 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.555 -1.052 -1.439 0.00 0.00 H+0 HETATM 137 H UNK 0 -14.126 -2.970 -1.154 0.00 0.00 H+0 HETATM 138 H UNK 0 -14.524 -3.864 1.138 0.00 0.00 H+0 HETATM 139 H UNK 0 -13.382 -2.855 3.021 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.855 -0.994 2.750 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.645 -2.890 1.712 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.820 -2.830 0.312 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.109 -2.243 0.108 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.863 -1.817 -1.016 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.716 -2.104 0.220 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.967 -1.222 1.664 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.523 -2.930 1.222 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.728 -3.849 1.116 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.040 -4.462 -1.052 0.00 0.00 H+0 HETATM 150 H UNK 0 0.889 -3.948 -3.259 0.00 0.00 H+0 HETATM 151 H UNK 0 1.725 -2.962 0.775 0.00 0.00 H+0 HETATM 152 H UNK 0 2.281 -2.721 -0.913 0.00 0.00 H+0 HETATM 153 H UNK 0 1.536 -5.414 -0.820 0.00 0.00 H+0 HETATM 154 H UNK 0 2.347 -5.130 0.745 0.00 0.00 H+0 HETATM 155 H UNK 0 6.475 -6.265 -1.452 0.00 0.00 H+0 HETATM 156 H UNK 0 5.216 -5.819 -2.598 0.00 0.00 H+0 HETATM 157 H UNK 0 4.961 -7.278 -1.502 0.00 0.00 H+0 CONECT 1 2 76 77 CONECT 2 1 3 74 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 78 CONECT 6 5 7 11 79 CONECT 7 6 8 80 81 CONECT 8 7 9 10 82 CONECT 9 8 83 84 85 CONECT 10 8 86 87 88 CONECT 11 6 12 13 CONECT 12 11 CONECT 13 11 14 89 CONECT 14 13 15 20 90 CONECT 15 14 16 91 92 CONECT 16 15 17 18 93 CONECT 17 16 94 95 96 CONECT 18 16 19 97 98 CONECT 19 18 99 100 101 CONECT 20 14 21 22 CONECT 21 20 CONECT 22 20 23 102 CONECT 23 22 24 27 103 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 104 CONECT 27 23 28 29 105 CONECT 28 27 106 107 108 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 109 CONECT 32 31 33 40 110 CONECT 33 32 34 111 112 CONECT 34 33 35 113 114 CONECT 35 34 36 115 116 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 117 118 CONECT 39 37 119 120 CONECT 40 32 41 42 CONECT 41 40 CONECT 42 40 43 121 CONECT 43 42 44 61 122 CONECT 44 43 45 123 CONECT 45 44 46 124 CONECT 46 45 47 48 CONECT 47 46 125 126 127 CONECT 48 46 49 128 CONECT 49 48 50 51 129 CONECT 50 49 130 131 132 CONECT 51 49 52 59 133 CONECT 52 51 53 134 135 CONECT 53 52 54 58 CONECT 54 53 55 136 CONECT 55 54 56 137 CONECT 56 55 57 138 CONECT 57 56 58 139 CONECT 58 57 53 140 CONECT 59 51 60 CONECT 60 59 141 142 143 CONECT 61 43 62 63 144 CONECT 62 61 145 146 147 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 148 CONECT 66 65 67 70 149 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 150 CONECT 70 66 71 151 152 CONECT 71 70 72 153 154 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 2 CONECT 75 74 155 156 157 CONECT 76 1 CONECT 77 1 CONECT 78 5 CONECT 79 6 CONECT 80 7 CONECT 81 7 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 9 CONECT 86 10 CONECT 87 10 CONECT 88 10 CONECT 89 13 CONECT 90 14 CONECT 91 15 CONECT 92 15 CONECT 93 16 CONECT 94 17 CONECT 95 17 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 19 CONECT 101 19 CONECT 102 22 CONECT 103 23 CONECT 104 26 CONECT 105 27 CONECT 106 28 CONECT 107 28 CONECT 108 28 CONECT 109 31 CONECT 110 32 CONECT 111 33 CONECT 112 33 CONECT 113 34 CONECT 114 34 CONECT 115 35 CONECT 116 35 CONECT 117 38 CONECT 118 38 CONECT 119 39 CONECT 120 39 CONECT 121 42 CONECT 122 43 CONECT 123 44 CONECT 124 45 CONECT 125 47 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 49 CONECT 130 50 CONECT 131 50 CONECT 132 50 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 54 CONECT 137 55 CONECT 138 56 CONECT 139 57 CONECT 140 58 CONECT 141 60 CONECT 142 60 CONECT 143 60 CONECT 144 61 CONECT 145 62 CONECT 146 62 CONECT 147 62 CONECT 148 65 CONECT 149 66 CONECT 150 69 CONECT 151 70 CONECT 152 70 CONECT 153 71 CONECT 154 71 CONECT 155 75 CONECT 156 75 CONECT 157 75 MASTER 0 0 0 0 0 0 0 0 157 0 316 0 END SMILES for NP0011723 ([D-Leu1]MC‐HilR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[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] INCHI for NP0011723 ([D-Leu1]MC‐HilR)InChI=1S/C53H82N10O12/c1-12-30(4)27-41-50(70)62-44(52(73)74)34(8)46(66)58-38(19-16-24-56-53(54)55)48(68)57-37(21-20-31(5)26-32(6)42(75-11)28-36-17-14-13-15-18-36)33(7)45(65)59-39(51(71)72)22-23-43(64)63(10)35(9)47(67)60-40(25-29(2)3)49(69)61-41/h13-15,17-18,20-21,26,29-30,32-34,37-42,44H,9,12,16,19,22-25,27-28H2,1-8,10-11H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b21-20+,31-26+/t30-,32-,33-,34-,37-,38-,39+,40+,41-,42-,44+/m0/s1 3D Structure for NP0011723 ([D-Leu1]MC‐HilR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H82N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1051.2970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1050.61137 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC1=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H82N10O12/c1-12-30(4)27-41-50(70)62-44(52(73)74)34(8)46(66)58-38(19-16-24-56-53(54)55)48(68)57-37(21-20-31(5)26-32(6)42(75-11)28-36-17-14-13-15-18-36)33(7)45(65)59-39(51(71)72)22-23-43(64)63(10)35(9)47(67)60-40(25-29(2)3)49(69)61-41/h13-15,17-18,20-21,26,29-30,32-34,37-42,44H,9,12,16,19,22-25,27-28H2,1-8,10-11H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b21-20+,31-26+/t30-,32-,33-,34-,37-,38-,39+,40+,41-,42-,44+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YDQPVIVPYIKYPZ-FRZRWRADSA-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 | NPA028742 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684768 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
