Showing NP-Card for [D‐MeO-Glu6]MC‐YR (NP0012619)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:57:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:12:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012619 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D‐MeO-Glu6]MC‐YR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D‐MeO-Glu6]MC‐YR is found in Cyanobacterium. Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-[(4-hydroxyphenyl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012619 ([D‐MeO-Glu6]MC‐YR)
Mrv1652307012121593D
150152 0 0 0 0 999 V2000
-4.0054 -4.3677 2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 -4.0279 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -2.6474 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -2.2355 2.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 -1.7238 0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6207 -1.4865 -0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8341 -2.4940 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 -0.1319 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 0.0997 -1.9533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5481 0.9274 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 1.3674 1.0066 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0347 0.8261 1.4776 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2963 1.2380 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7464 2.5566 3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0758 2.9757 4.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9803 2.1413 5.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3127 2.5273 6.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5384 0.8332 5.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1909 0.3696 3.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 1.1144 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 0.6750 3.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.4065 1.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 2.5415 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7839 3.7215 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 3.8849 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 4.5978 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 2.9794 0.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3650 4.4426 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 2.1127 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 1.1569 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 2.1506 -1.1457 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 1.9533 -2.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2373 2.9892 -3.4591 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5252 4.3730 -2.9743 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2304 5.4386 -4.0726 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3137 6.7334 -3.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 6.9017 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4855 8.4924 -2.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 7.1028 -1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 0.5703 -2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3177 -0.2108 -2.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8784 -0.0301 -3.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -0.4132 -2.7815 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3866 -0.2956 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 -0.8397 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -0.8262 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -0.1062 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -1.4302 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6996 -1.6068 2.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0076 -1.5705 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -0.8459 1.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9056 -0.9673 3.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0986 -0.1222 2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0471 1.2002 3.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0458 2.0154 3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2132 1.7987 2.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2633 0.5022 2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2274 -0.3819 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 0.4838 1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 0.6614 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 -1.8801 -3.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7809 -1.9052 -3.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -2.3738 -4.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 -2.1217 -5.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -3.0415 -3.8510 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -4.3356 -3.3016 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0562 -5.1550 -2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 -4.7883 -3.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -6.3741 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -7.1375 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 -4.3561 -2.4446 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1121 -4.3791 -0.9761 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1117 -5.3266 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 -6.5565 -0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2714 -5.0389 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4303 -5.8927 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -3.6671 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 -5.3533 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 -1.1740 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 -1.7210 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 -1.9274 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 -3.2247 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 -3.1102 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0954 1.5166 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 2.5141 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 -0.3012 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8150 1.2627 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 3.2309 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4364 4.0022 4.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2560 2.3804 6.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4517 0.1309 6.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8607 -0.6322 3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 0.7687 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 2.2332 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 4.5564 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 2.9244 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2835 4.6305 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 4.7734 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 5.1045 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 2.3454 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 2.0650 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 2.9093 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 2.8366 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 4.6488 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 4.5261 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 5.3103 -4.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 5.4066 -4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 9.0477 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 8.3255 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 7.6745 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 6.5873 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -0.3274 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 0.1911 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 0.1631 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -1.3155 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0839 0.9696 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 0.0941 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 -0.3529 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 -1.9195 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0635 -2.7011 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -0.6461 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -2.0256 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -2.3074 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5205 -1.3290 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3021 -2.0339 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 -0.7494 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1638 1.4305 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0001 3.0710 3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0009 2.4873 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1749 0.2813 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3459 -1.3719 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7591 0.0333 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3586 0.4020 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1046 1.7096 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -2.3932 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 -0.9019 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 -2.6137 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -2.1786 -4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 -2.5186 -4.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 -4.9173 -4.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 -7.8518 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -7.6791 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 -6.4871 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 -3.4961 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 -5.2707 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -4.7345 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 -3.3577 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3701 -6.4587 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 -5.2683 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 -6.6653 0.8768 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 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
11 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
69 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 2 1 0 0 0 0
19 13 1 0 0 0 0
58 53 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
5 79 1 0 0 0 0
6 80 1 1 0 0 0
7 81 1 0 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
10 84 1 0 0 0 0
11 85 1 6 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
14 88 1 0 0 0 0
15 89 1 0 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 0 0 0 0
22 93 1 0 0 0 0
23 94 1 6 0 0 0
26 95 1 0 0 0 0
27 96 1 1 0 0 0
28 97 1 0 0 0 0
28 98 1 0 0 0 0
28 99 1 0 0 0 0
31100 1 0 0 0 0
32101 1 1 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
34104 1 0 0 0 0
34105 1 0 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
42112 1 0 0 0 0
43113 1 6 0 0 0
44114 1 0 0 0 0
45115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
47118 1 0 0 0 0
48119 1 0 0 0 0
49120 1 6 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 6 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
54127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
58131 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 1 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
65139 1 0 0 0 0
66140 1 6 0 0 0
70141 1 0 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
71144 1 0 0 0 0
71145 1 0 0 0 0
72146 1 0 0 0 0
72147 1 0 0 0 0
76148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
M END
3D MOL for NP0012619 ([D‐MeO-Glu6]MC‐YR)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
-4.0054 -4.3677 2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 -4.0279 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -2.6474 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -2.2355 2.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 -1.7238 0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6207 -1.4865 -0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8341 -2.4940 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 -0.1319 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 0.0997 -1.9533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5481 0.9274 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 1.3674 1.0066 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0347 0.8261 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2963 1.2380 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7464 2.5566 3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0758 2.9757 4.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9803 2.1413 5.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3127 2.5273 6.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5384 0.8332 5.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1909 0.3696 3.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 1.1144 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 0.6750 3.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.4065 1.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 2.5415 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7839 3.7215 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 3.8849 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 4.5978 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 2.9794 0.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3650 4.4426 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 2.1127 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 1.1569 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 2.1506 -1.1457 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 1.9533 -2.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2373 2.9892 -3.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 4.3730 -2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 5.4386 -4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 6.7334 -3.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 6.9017 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4855 8.4924 -2.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 7.1028 -1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 0.5703 -2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3177 -0.2108 -2.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8784 -0.0301 -3.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -0.4132 -2.7815 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3866 -0.2956 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 -0.8397 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -0.8262 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -0.1062 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -1.4302 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6996 -1.6068 2.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0076 -1.5705 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -0.8459 1.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9056 -0.9673 3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0986 -0.1222 2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0471 1.2002 3.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0458 2.0154 3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2132 1.7987 2.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2633 0.5022 2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2274 -0.3819 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 0.4838 1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 0.6614 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 -1.8801 -3.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7809 -1.9052 -3.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -2.3738 -4.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 -2.1217 -5.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -3.0415 -3.8510 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -4.3356 -3.3016 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0562 -5.1550 -2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 -4.7883 -3.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -6.3741 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -7.1375 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 -4.3561 -2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -4.3791 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 -5.3266 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 -6.5565 -0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2714 -5.0389 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4303 -5.8927 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -3.6671 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 -5.3533 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 -1.1740 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 -1.7210 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 -1.9274 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 -3.2247 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 -3.1102 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0954 1.5166 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 2.5141 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 -0.3012 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8150 1.2627 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 3.2309 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4364 4.0022 4.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2560 2.3804 6.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4517 0.1309 6.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8607 -0.6322 3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 0.7687 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 2.2332 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 4.5564 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 2.9244 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2835 4.6305 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 4.7734 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 5.1045 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 2.3454 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 2.0650 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 2.9093 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 2.8366 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 4.6488 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 4.5261 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 5.3103 -4.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 5.4066 -4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 9.0477 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 8.3255 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 7.6745 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 6.5873 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -0.3274 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 0.1911 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 0.1631 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -1.3155 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0839 0.9696 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 0.0941 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 -0.3529 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 -1.9195 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0635 -2.7011 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -0.6461 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -2.0256 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -2.3074 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5205 -1.3290 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3021 -2.0339 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 -0.7494 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1638 1.4305 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0001 3.0710 3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0009 2.4873 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1749 0.2813 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3459 -1.3719 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7591 0.0333 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3586 0.4020 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1046 1.7096 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -2.3932 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 -0.9019 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 -2.6137 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -2.1786 -4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 -2.5186 -4.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 -4.9173 -4.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 -7.8518 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -7.6791 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 -6.4871 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 -3.4961 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 -5.2707 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2084 -3.3577 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3701 -6.4587 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 -5.2683 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 -6.6653 0.8768 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 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
11 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
69 70 1 0
66 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
75 2 1 0
19 13 1 0
58 53 1 0
1 77 1 0
1 78 1 0
5 79 1 0
6 80 1 1
7 81 1 0
7 82 1 0
7 83 1 0
10 84 1 0
11 85 1 6
12 86 1 0
12 87 1 0
14 88 1 0
15 89 1 0
17 90 1 0
18 91 1 0
19 92 1 0
22 93 1 0
23 94 1 6
26 95 1 0
27 96 1 1
28 97 1 0
28 98 1 0
28 99 1 0
31100 1 0
32101 1 1
33102 1 0
33103 1 0
34104 1 0
34105 1 0
35106 1 0
35107 1 0
38108 1 0
38109 1 0
39110 1 0
39111 1 0
42112 1 0
43113 1 6
44114 1 0
45115 1 0
47116 1 0
47117 1 0
47118 1 0
48119 1 0
49120 1 6
50121 1 0
50122 1 0
50123 1 0
51124 1 6
52125 1 0
52126 1 0
54127 1 0
55128 1 0
56129 1 0
57130 1 0
58131 1 0
60132 1 0
60133 1 0
60134 1 0
61135 1 1
62136 1 0
62137 1 0
62138 1 0
65139 1 0
66140 1 6
70141 1 0
70142 1 0
70143 1 0
71144 1 0
71145 1 0
72146 1 0
72147 1 0
76148 1 0
76149 1 0
76150 1 0
M END
3D SDF for NP0012619 ([D‐MeO-Glu6]MC‐YR)
Mrv1652307012121593D
150152 0 0 0 0 999 V2000
-4.0054 -4.3677 2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 -4.0279 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -2.6474 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -2.2355 2.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 -1.7238 0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6207 -1.4865 -0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8341 -2.4940 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 -0.1319 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 0.0997 -1.9533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5481 0.9274 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 1.3674 1.0066 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0347 0.8261 1.4776 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2963 1.2380 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7464 2.5566 3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0758 2.9757 4.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9803 2.1413 5.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3127 2.5273 6.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5384 0.8332 5.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1909 0.3696 3.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 1.1144 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 0.6750 3.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.4065 1.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 2.5415 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7839 3.7215 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 3.8849 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 4.5978 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 2.9794 0.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3650 4.4426 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 2.1127 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 1.1569 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 2.1506 -1.1457 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 1.9533 -2.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2373 2.9892 -3.4591 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5252 4.3730 -2.9743 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2304 5.4386 -4.0726 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3137 6.7334 -3.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 6.9017 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4855 8.4924 -2.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 7.1028 -1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 0.5703 -2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3177 -0.2108 -2.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8784 -0.0301 -3.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -0.4132 -2.7815 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3866 -0.2956 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 -0.8397 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -0.8262 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -0.1062 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -1.4302 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6996 -1.6068 2.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0076 -1.5705 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -0.8459 1.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9056 -0.9673 3.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0986 -0.1222 2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0471 1.2002 3.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0458 2.0154 3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2132 1.7987 2.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2633 0.5022 2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2274 -0.3819 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 0.4838 1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 0.6614 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 -1.8801 -3.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7809 -1.9052 -3.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -2.3738 -4.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 -2.1217 -5.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -3.0415 -3.8510 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -4.3356 -3.3016 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0562 -5.1550 -2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 -4.7883 -3.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -6.3741 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -7.1375 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 -4.3561 -2.4446 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1121 -4.3791 -0.9761 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1117 -5.3266 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 -6.5565 -0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2714 -5.0389 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4303 -5.8927 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -3.6671 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 -5.3533 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 -1.1740 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 -1.7210 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 -1.9274 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 -3.2247 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 -3.1102 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0954 1.5166 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 2.5141 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 -0.3012 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8150 1.2627 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 3.2309 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4364 4.0022 4.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2560 2.3804 6.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4517 0.1309 6.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8607 -0.6322 3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 0.7687 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 2.2332 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 4.5564 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 2.9244 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2835 4.6305 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 4.7734 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 5.1045 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 2.3454 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 2.0650 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 2.9093 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 2.8366 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 4.6488 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 4.5261 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 5.3103 -4.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 5.4066 -4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 9.0477 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 8.3255 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 7.6745 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 6.5873 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -0.3274 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 0.1911 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 0.1631 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -1.3155 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0839 0.9696 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 0.0941 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 -0.3529 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 -1.9195 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0635 -2.7011 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -0.6461 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -2.0256 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -2.3074 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5205 -1.3290 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3021 -2.0339 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 -0.7494 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1638 1.4305 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0001 3.0710 3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0009 2.4873 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1749 0.2813 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3459 -1.3719 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7591 0.0333 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3586 0.4020 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1046 1.7096 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -2.3932 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 -0.9019 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 -2.6137 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -2.1786 -4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 -2.5186 -4.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 -4.9173 -4.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 -7.8518 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -7.6791 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 -6.4871 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 -3.4961 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 -5.2707 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -4.7345 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 -3.3577 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3701 -6.4587 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 -5.2683 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 -6.6653 0.8768 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 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
11 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
69 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 2 1 0 0 0 0
19 13 1 0 0 0 0
58 53 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
5 79 1 0 0 0 0
6 80 1 1 0 0 0
7 81 1 0 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
10 84 1 0 0 0 0
11 85 1 6 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
14 88 1 0 0 0 0
15 89 1 0 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 0 0 0 0
22 93 1 0 0 0 0
23 94 1 6 0 0 0
26 95 1 0 0 0 0
27 96 1 1 0 0 0
28 97 1 0 0 0 0
28 98 1 0 0 0 0
28 99 1 0 0 0 0
31100 1 0 0 0 0
32101 1 1 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
34104 1 0 0 0 0
34105 1 0 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
42112 1 0 0 0 0
43113 1 6 0 0 0
44114 1 0 0 0 0
45115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
47118 1 0 0 0 0
48119 1 0 0 0 0
49120 1 6 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 6 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
54127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
58131 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 1 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
65139 1 0 0 0 0
66140 1 6 0 0 0
70141 1 0 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
71144 1 0 0 0 0
71145 1 0 0 0 0
72146 1 0 0 0 0
72147 1 0 0 0 0
76148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012619
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([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])C([H])([H])[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@@]1([H])C([H])([H])[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])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H74N10O13/c1-29(26-30(2)42(75-8)28-35-14-11-10-12-15-35)17-22-38-31(3)45(66)60-40(52(74)76-9)23-24-43(65)63(7)34(6)48(69)57-33(5)47(68)61-41(27-36-18-20-37(64)21-19-36)50(71)62-44(51(72)73)32(4)46(67)59-39(49(70)58-38)16-13-25-56-53(54)55/h10-12,14-15,17-22,26,30-33,38-42,44,64H,6,13,16,23-25,27-28H2,1-5,7-9H3,(H,57,69)(H,58,70)(H,59,67)(H,60,66)(H,61,68)(H,62,71)(H,72,73)(H4,54,55,56)/b22-17+,29-26+/t30-,31-,32-,33+,38-,39-,40+,41-,42-,44+/m0/s1
> <INCHI_KEY>
SVUNNHQOHLLNGA-OCQZQFOGSA-N
> <FORMULA>
C53H74N10O13
> <MOLECULAR_WEIGHT>
1059.232
> <EXACT_MASS>
1058.543682483
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
112.27694485906007
> <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}-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <ALOGPS_LOGP>
2.09
> <JCHEM_LOGP>
-0.8911917607697126
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.482176407400953
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3745405127771693
> <JCHEM_PKA_STRONGEST_BASIC>
10.822688543932488
> <JCHEM_POLAR_SURFACE_AREA>
352.36999999999995
> <JCHEM_REFRACTIVITY>
280.97710000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.25e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012619 ([D‐MeO-Glu6]MC‐YR)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
-4.0054 -4.3677 2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 -4.0279 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -2.6474 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -2.2355 2.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 -1.7238 0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6207 -1.4865 -0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8341 -2.4940 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 -0.1319 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 0.0997 -1.9533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5481 0.9274 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 1.3674 1.0066 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0347 0.8261 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2963 1.2380 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7464 2.5566 3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0758 2.9757 4.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9803 2.1413 5.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3127 2.5273 6.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5384 0.8332 5.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1909 0.3696 3.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 1.1144 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 0.6750 3.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.4065 1.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 2.5415 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7839 3.7215 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 3.8849 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 4.5978 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 2.9794 0.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3650 4.4426 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 2.1127 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 1.1569 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 2.1506 -1.1457 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 1.9533 -2.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2373 2.9892 -3.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 4.3730 -2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 5.4386 -4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 6.7334 -3.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 6.9017 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4855 8.4924 -2.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 7.1028 -1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 0.5703 -2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3177 -0.2108 -2.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8784 -0.0301 -3.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -0.4132 -2.7815 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3866 -0.2956 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 -0.8397 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -0.8262 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -0.1062 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -1.4302 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6996 -1.6068 2.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0076 -1.5705 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -0.8459 1.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9056 -0.9673 3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0986 -0.1222 2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0471 1.2002 3.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0458 2.0154 3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2132 1.7987 2.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2633 0.5022 2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2274 -0.3819 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 0.4838 1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 0.6614 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 -1.8801 -3.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7809 -1.9052 -3.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -2.3738 -4.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 -2.1217 -5.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -3.0415 -3.8510 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -4.3356 -3.3016 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0562 -5.1550 -2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 -4.7883 -3.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -6.3741 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -7.1375 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 -4.3561 -2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -4.3791 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 -5.3266 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 -6.5565 -0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2714 -5.0389 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4303 -5.8927 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -3.6671 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 -5.3533 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 -1.1740 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 -1.7210 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 -1.9274 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 -3.2247 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 -3.1102 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0954 1.5166 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 2.5141 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 -0.3012 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8150 1.2627 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 3.2309 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4364 4.0022 4.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2560 2.3804 6.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4517 0.1309 6.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8607 -0.6322 3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 0.7687 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 2.2332 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 4.5564 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 2.9244 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2835 4.6305 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 4.7734 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 5.1045 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 2.3454 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 2.0650 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 2.9093 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 2.8366 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 4.6488 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 4.5261 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 5.3103 -4.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 5.4066 -4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 9.0477 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 8.3255 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 7.6745 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 6.5873 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -0.3274 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 0.1911 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 0.1631 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -1.3155 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0839 0.9696 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 0.0941 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 -0.3529 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 -1.9195 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0635 -2.7011 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -0.6461 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -2.0256 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -2.3074 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5205 -1.3290 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3021 -2.0339 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 -0.7494 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1638 1.4305 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0001 3.0710 3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0009 2.4873 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1749 0.2813 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3459 -1.3719 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7591 0.0333 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3586 0.4020 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1046 1.7096 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -2.3932 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 -0.9019 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 -2.6137 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -2.1786 -4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 -2.5186 -4.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 -4.9173 -4.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 -7.8518 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -7.6791 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 -6.4871 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 -3.4961 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 -5.2707 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -4.7345 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 -3.3577 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3701 -6.4587 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 -5.2683 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 -6.6653 0.8768 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 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
11 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
69 70 1 0
66 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
75 2 1 0
19 13 1 0
58 53 1 0
1 77 1 0
1 78 1 0
5 79 1 0
6 80 1 1
7 81 1 0
7 82 1 0
7 83 1 0
10 84 1 0
11 85 1 6
12 86 1 0
12 87 1 0
14 88 1 0
15 89 1 0
17 90 1 0
18 91 1 0
19 92 1 0
22 93 1 0
23 94 1 6
26 95 1 0
27 96 1 1
28 97 1 0
28 98 1 0
28 99 1 0
31100 1 0
32101 1 1
33102 1 0
33103 1 0
34104 1 0
34105 1 0
35106 1 0
35107 1 0
38108 1 0
38109 1 0
39110 1 0
39111 1 0
42112 1 0
43113 1 6
44114 1 0
45115 1 0
47116 1 0
47117 1 0
47118 1 0
48119 1 0
49120 1 6
50121 1 0
50122 1 0
50123 1 0
51124 1 6
52125 1 0
52126 1 0
54127 1 0
55128 1 0
56129 1 0
57130 1 0
58131 1 0
60132 1 0
60133 1 0
60134 1 0
61135 1 1
62136 1 0
62137 1 0
62138 1 0
65139 1 0
66140 1 6
70141 1 0
70142 1 0
70143 1 0
71144 1 0
71145 1 0
72146 1 0
72147 1 0
76148 1 0
76149 1 0
76150 1 0
M END
PDB for NP0012619 ([D‐MeO-Glu6]MC‐YR)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 -4.005 -4.368 2.522 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.416 -4.028 1.339 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.958 -2.647 1.236 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.181 -2.236 2.159 0.00 0.00 O+0 HETATM 5 N UNK 0 -3.289 -1.724 0.200 0.00 0.00 N+0 HETATM 6 C UNK 0 -4.621 -1.486 -0.312 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.834 -2.494 -1.448 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.806 -0.132 -0.850 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.170 0.100 -1.953 0.00 0.00 O+0 HETATM 10 N UNK 0 -5.548 0.927 -0.354 0.00 0.00 N+0 HETATM 11 C UNK 0 -5.715 1.367 1.007 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.035 0.826 1.478 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.296 1.238 2.861 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.746 2.557 3.035 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.076 2.976 4.289 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.980 2.141 5.359 0.00 0.00 C+0 HETATM 17 O UNK 0 -8.313 2.527 6.657 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.538 0.833 5.179 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.191 0.370 3.943 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.567 1.114 1.890 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.635 0.675 3.014 0.00 0.00 O+0 HETATM 22 N UNK 0 -3.216 1.407 1.362 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.985 2.542 0.499 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.784 3.721 0.979 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.937 3.885 2.205 0.00 0.00 O+0 HETATM 26 O UNK 0 -4.336 4.598 0.079 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.545 2.979 0.716 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.365 4.443 0.404 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.528 2.113 0.140 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.086 1.157 0.910 0.00 0.00 O+0 HETATM 31 N UNK 0 0.062 2.151 -1.146 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.603 1.953 -2.407 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.237 2.989 -3.459 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.525 4.373 -2.974 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.230 5.439 -4.073 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.314 6.733 -3.308 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.205 6.902 -2.467 0.00 0.00 C+0 HETATM 38 N UNK 0 -0.486 8.492 -2.188 0.00 0.00 N+0 HETATM 39 N UNK 0 -2.141 7.103 -1.564 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.266 0.570 -2.833 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.318 -0.211 -2.761 0.00 0.00 O+0 HETATM 42 N UNK 0 0.878 -0.030 -3.282 0.00 0.00 N+0 HETATM 43 C UNK 0 2.145 -0.413 -2.781 0.00 0.00 C+0 HETATM 44 C UNK 0 2.387 -0.296 -1.330 0.00 0.00 C+0 HETATM 45 C UNK 0 3.484 -0.840 -0.873 0.00 0.00 C+0 HETATM 46 C UNK 0 3.910 -0.826 0.561 0.00 0.00 C+0 HETATM 47 C UNK 0 3.127 -0.106 1.532 0.00 0.00 C+0 HETATM 48 C UNK 0 5.007 -1.430 0.815 0.00 0.00 C+0 HETATM 49 C UNK 0 5.700 -1.607 2.087 0.00 0.00 C+0 HETATM 50 C UNK 0 5.008 -1.571 3.360 0.00 0.00 C+0 HETATM 51 C UNK 0 7.013 -0.846 1.988 0.00 0.00 C+0 HETATM 52 C UNK 0 7.906 -0.967 3.157 0.00 0.00 C+0 HETATM 53 C UNK 0 9.099 -0.122 2.999 0.00 0.00 C+0 HETATM 54 C UNK 0 9.047 1.200 3.578 0.00 0.00 C+0 HETATM 55 C UNK 0 10.046 2.015 3.397 0.00 0.00 C+0 HETATM 56 C UNK 0 11.213 1.799 2.700 0.00 0.00 C+0 HETATM 57 C UNK 0 11.263 0.502 2.136 0.00 0.00 C+0 HETATM 58 C UNK 0 10.227 -0.382 2.306 0.00 0.00 C+0 HETATM 59 O UNK 0 6.804 0.484 1.609 0.00 0.00 O+0 HETATM 60 C UNK 0 7.271 0.661 0.305 0.00 0.00 C+0 HETATM 61 C UNK 0 2.435 -1.880 -3.155 0.00 0.00 C+0 HETATM 62 C UNK 0 3.781 -1.905 -3.862 0.00 0.00 C+0 HETATM 63 C UNK 0 1.421 -2.374 -4.103 0.00 0.00 C+0 HETATM 64 O UNK 0 1.722 -2.122 -5.349 0.00 0.00 O+0 HETATM 65 N UNK 0 0.216 -3.042 -3.851 0.00 0.00 N+0 HETATM 66 C UNK 0 -0.069 -4.336 -3.302 0.00 0.00 C+0 HETATM 67 C UNK 0 1.056 -5.155 -2.886 0.00 0.00 C+0 HETATM 68 O UNK 0 2.286 -4.788 -3.094 0.00 0.00 O+0 HETATM 69 O UNK 0 0.995 -6.374 -2.247 0.00 0.00 O+0 HETATM 70 C UNK 0 2.088 -7.138 -1.858 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.288 -4.356 -2.445 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.112 -4.379 -0.976 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.112 -5.327 -0.424 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.798 -6.556 -0.725 0.00 0.00 O+0 HETATM 75 N UNK 0 -3.271 -5.039 0.334 0.00 0.00 N+0 HETATM 76 C UNK 0 -4.430 -5.893 0.075 0.00 0.00 C+0 HETATM 77 H UNK 0 -4.123 -3.667 3.332 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.406 -5.353 2.693 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.510 -1.174 -0.217 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.412 -1.721 0.448 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.118 -1.927 -2.387 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.633 -3.225 -1.192 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.921 -3.110 -1.617 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.095 1.517 -1.068 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.900 2.514 1.002 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.058 -0.301 1.446 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.815 1.263 0.816 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.825 3.231 2.160 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.436 4.002 4.434 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.256 2.380 6.971 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.452 0.131 6.025 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.861 -0.632 3.777 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.459 0.769 1.646 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.226 2.233 -0.510 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.311 4.556 -0.214 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.437 2.924 1.854 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.284 4.630 0.175 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.065 4.773 -0.369 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.592 5.104 1.290 0.00 0.00 H+0 HETATM 100 H UNK 0 1.109 2.345 -1.193 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.697 2.065 -2.281 0.00 0.00 H+0 HETATM 102 H UNK 0 0.858 2.909 -3.625 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.814 2.837 -4.391 0.00 0.00 H+0 HETATM 104 H UNK 0 0.133 4.649 -2.137 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.597 4.526 -2.651 0.00 0.00 H+0 HETATM 106 H UNK 0 0.784 5.310 -4.377 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.976 5.407 -4.859 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.976 9.048 -2.845 0.00 0.00 H+0 HETATM 109 H UNK 0 0.139 8.325 -1.498 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.143 7.675 -0.701 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.107 6.587 -1.665 0.00 0.00 H+0 HETATM 112 H UNK 0 0.813 -0.327 -4.356 0.00 0.00 H+0 HETATM 113 H UNK 0 2.908 0.191 -3.361 0.00 0.00 H+0 HETATM 114 H UNK 0 1.738 0.163 -0.655 0.00 0.00 H+0 HETATM 115 H UNK 0 4.128 -1.315 -1.568 0.00 0.00 H+0 HETATM 116 H UNK 0 3.084 0.970 1.083 0.00 0.00 H+0 HETATM 117 H UNK 0 3.466 0.094 2.520 0.00 0.00 H+0 HETATM 118 H UNK 0 2.021 -0.353 1.476 0.00 0.00 H+0 HETATM 119 H UNK 0 5.560 -1.920 -0.062 0.00 0.00 H+0 HETATM 120 H UNK 0 6.064 -2.701 2.020 0.00 0.00 H+0 HETATM 121 H UNK 0 5.043 -0.646 3.970 0.00 0.00 H+0 HETATM 122 H UNK 0 3.992 -2.026 3.273 0.00 0.00 H+0 HETATM 123 H UNK 0 5.516 -2.307 4.083 0.00 0.00 H+0 HETATM 124 H UNK 0 7.521 -1.329 1.090 0.00 0.00 H+0 HETATM 125 H UNK 0 8.302 -2.034 3.268 0.00 0.00 H+0 HETATM 126 H UNK 0 7.421 -0.749 4.131 0.00 0.00 H+0 HETATM 127 H UNK 0 8.164 1.431 4.131 0.00 0.00 H+0 HETATM 128 H UNK 0 10.000 3.071 3.851 0.00 0.00 H+0 HETATM 129 H UNK 0 12.001 2.487 2.585 0.00 0.00 H+0 HETATM 130 H UNK 0 12.175 0.281 1.575 0.00 0.00 H+0 HETATM 131 H UNK 0 10.346 -1.372 1.818 0.00 0.00 H+0 HETATM 132 H UNK 0 6.759 0.033 -0.439 0.00 0.00 H+0 HETATM 133 H UNK 0 8.359 0.402 0.285 0.00 0.00 H+0 HETATM 134 H UNK 0 7.105 1.710 -0.003 0.00 0.00 H+0 HETATM 135 H UNK 0 2.462 -2.393 -2.176 0.00 0.00 H+0 HETATM 136 H UNK 0 4.233 -0.902 -3.863 0.00 0.00 H+0 HETATM 137 H UNK 0 4.502 -2.614 -3.442 0.00 0.00 H+0 HETATM 138 H UNK 0 3.648 -2.179 -4.939 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.691 -2.519 -4.130 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.439 -4.917 -4.261 0.00 0.00 H+0 HETATM 141 H UNK 0 2.369 -7.852 -2.630 0.00 0.00 H+0 HETATM 142 H UNK 0 1.808 -7.679 -0.916 0.00 0.00 H+0 HETATM 143 H UNK 0 2.994 -6.487 -1.661 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.919 -3.496 -2.769 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.890 -5.271 -2.735 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.116 -4.734 -0.640 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.208 -3.358 -0.596 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.370 -6.459 -0.857 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.339 -5.268 -0.004 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.532 -6.665 0.877 0.00 0.00 H+0 CONECT 1 2 77 78 CONECT 2 1 3 75 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 79 CONECT 6 5 7 8 80 CONECT 7 6 81 82 83 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 84 CONECT 11 10 12 20 85 CONECT 12 11 13 86 87 CONECT 13 12 14 19 CONECT 14 13 15 88 CONECT 15 14 16 89 CONECT 16 15 17 18 CONECT 17 16 90 CONECT 18 16 19 91 CONECT 19 18 13 92 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 93 CONECT 23 22 24 27 94 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 95 CONECT 27 23 28 29 96 CONECT 28 27 97 98 99 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 100 CONECT 32 31 33 40 101 CONECT 33 32 34 102 103 CONECT 34 33 35 104 105 CONECT 35 34 36 106 107 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 108 109 CONECT 39 37 110 111 CONECT 40 32 41 42 CONECT 41 40 CONECT 42 40 43 112 CONECT 43 42 44 61 113 CONECT 44 43 45 114 CONECT 45 44 46 115 CONECT 46 45 47 48 CONECT 47 46 116 117 118 CONECT 48 46 49 119 CONECT 49 48 50 51 120 CONECT 50 49 121 122 123 CONECT 51 49 52 59 124 CONECT 52 51 53 125 126 CONECT 53 52 54 58 CONECT 54 53 55 127 CONECT 55 54 56 128 CONECT 56 55 57 129 CONECT 57 56 58 130 CONECT 58 57 53 131 CONECT 59 51 60 CONECT 60 59 132 133 134 CONECT 61 43 62 63 135 CONECT 62 61 136 137 138 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 139 CONECT 66 65 67 71 140 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 141 142 143 CONECT 71 66 72 144 145 CONECT 72 71 73 146 147 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 2 CONECT 76 75 148 149 150 CONECT 77 1 CONECT 78 1 CONECT 79 5 CONECT 80 6 CONECT 81 7 CONECT 82 7 CONECT 83 7 CONECT 84 10 CONECT 85 11 CONECT 86 12 CONECT 87 12 CONECT 88 14 CONECT 89 15 CONECT 90 17 CONECT 91 18 CONECT 92 19 CONECT 93 22 CONECT 94 23 CONECT 95 26 CONECT 96 27 CONECT 97 28 CONECT 98 28 CONECT 99 28 CONECT 100 31 CONECT 101 32 CONECT 102 33 CONECT 103 33 CONECT 104 34 CONECT 105 34 CONECT 106 35 CONECT 107 35 CONECT 108 38 CONECT 109 38 CONECT 110 39 CONECT 111 39 CONECT 112 42 CONECT 113 43 CONECT 114 44 CONECT 115 45 CONECT 116 47 CONECT 117 47 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 50 CONECT 122 50 CONECT 123 50 CONECT 124 51 CONECT 125 52 CONECT 126 52 CONECT 127 54 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 58 CONECT 132 60 CONECT 133 60 CONECT 134 60 CONECT 135 61 CONECT 136 62 CONECT 137 62 CONECT 138 62 CONECT 139 65 CONECT 140 66 CONECT 141 70 CONECT 142 70 CONECT 143 70 CONECT 144 71 CONECT 145 71 CONECT 146 72 CONECT 147 72 CONECT 148 76 CONECT 149 76 CONECT 150 76 MASTER 0 0 0 0 0 0 0 0 150 0 304 0 END SMILES for NP0012619 ([D‐MeO-Glu6]MC‐YR)[H]OC(=O)[C@]1([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])C([H])([H])[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@@]1([H])C([H])([H])[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])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0012619 ([D‐MeO-Glu6]MC‐YR)InChI=1S/C53H74N10O13/c1-29(26-30(2)42(75-8)28-35-14-11-10-12-15-35)17-22-38-31(3)45(66)60-40(52(74)76-9)23-24-43(65)63(7)34(6)48(69)57-33(5)47(68)61-41(27-36-18-20-37(64)21-19-36)50(71)62-44(51(72)73)32(4)46(67)59-39(49(70)58-38)16-13-25-56-53(54)55/h10-12,14-15,17-22,26,30-33,38-42,44,64H,6,13,16,23-25,27-28H2,1-5,7-9H3,(H,57,69)(H,58,70)(H,59,67)(H,60,66)(H,61,68)(H,62,71)(H,72,73)(H4,54,55,56)/b22-17+,29-26+/t30-,31-,32-,33+,38-,39-,40+,41-,42-,44+/m0/s1 3D Structure for NP0012619 ([D‐MeO-Glu6]MC‐YR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H74N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1059.2320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1058.54368 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H74N10O13/c1-29(26-30(2)42(75-8)28-35-14-11-10-12-15-35)17-22-38-31(3)45(66)60-40(52(74)76-9)23-24-43(65)63(7)34(6)48(69)57-33(5)47(68)61-41(27-36-18-20-37(64)21-19-36)50(71)62-44(51(72)73)32(4)46(67)59-39(49(70)58-38)16-13-25-56-53(54)55/h10-12,14-15,17-22,26,30-33,38-42,44,64H,6,13,16,23-25,27-28H2,1-5,7-9H3,(H,57,69)(H,58,70)(H,59,67)(H,60,66)(H,61,68)(H,62,71)(H,72,73)(H4,54,55,56)/b22-17+,29-26+/t30-,31-,32-,33+,38-,39-,40+,41-,42-,44+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SVUNNHQOHLLNGA-OCQZQFOGSA-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 | NPA027518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683831 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
