Showing NP-Card for [ADMAdda5]MC‐RR (NP0008415)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:00:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [ADMAdda5]MC‐RR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [ADMAdda5]MC‐RR is found in Planktothrix rubescens. Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008415 ([ADMAdda5]MC‐RR)
Mrv1652307012119553D
151152 0 0 0 0 999 V2000
4.4859 6.5837 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 5.4036 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 4.5882 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 5.2326 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 3.2059 0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 2.4931 0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0815 3.3711 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 1.3684 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 1.7064 -1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 0.0159 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -0.8888 0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9327 -0.3854 0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9263 -1.2945 1.0231 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3105 -0.6503 0.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2714 -1.5145 1.4669 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3990 -1.8184 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4288 -2.7052 3.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5315 -1.2884 3.6701 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1059 -1.1970 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -0.4630 2.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 -2.1145 2.3603 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -2.1693 2.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0525 -0.8776 2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 0.1834 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -0.8551 2.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 -3.2509 1.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9444 -4.5301 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -3.0298 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -3.1311 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 -2.7373 -0.7631 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 -3.4404 -1.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2189 -4.8972 -0.7307 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8172 -5.6508 -1.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6745 -5.5752 -2.9607 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7200 -6.3500 -3.6270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -7.0733 -4.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -7.1356 -5.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 -7.8359 -5.2959 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 -2.7273 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -2.7770 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -2.0481 -0.9642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -0.9408 -1.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6136 0.0323 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -0.1729 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 0.8316 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 2.1458 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 0.5349 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 1.3611 1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1588 2.4177 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5499 1.7090 2.6412 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6079 0.5143 3.5580 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8498 -0.2792 3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9882 -1.3605 2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2044 -2.0250 2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2742 -1.6272 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1025 -0.5401 4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9198 0.1354 4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7085 2.4823 2.9066 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7074 3.7448 3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9972 4.4330 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6132 4.2799 3.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 -0.1001 -2.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6400 0.4286 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 0.9818 -3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 0.5399 -3.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 2.3586 -2.9453 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 3.0735 -3.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5405 4.0974 -4.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 4.1791 -4.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3964 4.9620 -4.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 3.8390 -1.8492 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0769 4.8607 -2.0078 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4002 4.3866 -2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 3.3903 -3.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 5.0317 -2.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6498 5.3300 -3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 6.9557 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7699 7.2214 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 2.6059 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 2.1056 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 3.3420 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0577 2.8554 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 4.3584 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -0.4555 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 -1.8032 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2381 -0.2094 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0157 0.5958 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7646 -1.4107 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0290 -2.2715 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2788 0.3053 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5469 -0.4455 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9015 -3.3425 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7889 -2.7970 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9901 -1.9389 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4262 -0.2743 3.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -2.9392 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4670 -2.5014 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -0.6761 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 -3.4852 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -4.4733 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 -5.3584 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 -4.7625 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 -1.8122 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4032 -3.3878 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -5.1098 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2214 -5.2748 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -5.3320 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 -6.7465 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 -4.5397 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -6.0304 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -6.5360 -5.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -7.7705 -4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 -8.8795 -5.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -7.3437 -5.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -2.4585 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 -1.3317 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6349 1.0098 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 -1.1116 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8809 2.2229 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 2.9999 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 2.3824 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3835 -0.4896 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4876 0.5708 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9401 3.4715 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9945 2.2834 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3112 2.4363 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6111 2.2531 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7713 -0.1727 3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3927 0.7513 4.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1758 -1.7041 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3262 -2.8803 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1972 -2.1781 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9456 -0.2199 4.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8247 0.9935 4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8042 3.9366 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9285 5.4577 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3280 4.4046 4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 -0.7075 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 0.7479 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 -0.3791 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 1.3108 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 3.0225 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 2.4429 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 4.9578 -5.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 3.1328 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 4.3594 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 5.2699 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 5.7657 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 5.1709 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 4.6947 -3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 6.3699 -3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 3 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 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 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
50 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
42 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
67 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
57 52 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
13 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
17 92 1 0 0 0 0
17 93 1 0 0 0 0
18 94 1 0 0 0 0
18 95 1 0 0 0 0
21 96 1 0 0 0 0
22 97 1 1 0 0 0
25 98 1 0 0 0 0
26 99 1 1 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
30103 1 0 0 0 0
31104 1 6 0 0 0
32105 1 0 0 0 0
32106 1 0 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
37111 1 0 0 0 0
37112 1 0 0 0 0
38113 1 0 0 0 0
38114 1 0 0 0 0
41115 1 0 0 0 0
42116 1 6 0 0 0
43117 1 0 0 0 0
44118 1 0 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 0 0 0 0
48123 1 1 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
50127 1 6 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 0 0 0 0
55132 1 0 0 0 0
56133 1 0 0 0 0
57134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
60137 1 0 0 0 0
62138 1 6 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
66142 1 0 0 0 0
67143 1 6 0 0 0
70144 1 0 0 0 0
71145 1 0 0 0 0
71146 1 0 0 0 0
72147 1 0 0 0 0
72148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
76151 1 0 0 0 0
M END
3D MOL for NP0008415 ([ADMAdda5]MC‐RR)
RDKit 3D
151152 0 0 0 0 0 0 0 0999 V2000
4.4859 6.5837 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 5.4036 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 4.5882 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 5.2326 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 3.2059 0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 2.4931 0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0815 3.3711 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 1.3684 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 1.7064 -1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 0.0159 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -0.8888 0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9327 -0.3854 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9263 -1.2945 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3105 -0.6503 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2714 -1.5145 1.4669 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3990 -1.8184 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4288 -2.7052 3.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5315 -1.2884 3.6701 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1059 -1.1970 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -0.4630 2.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 -2.1145 2.3603 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -2.1693 2.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0525 -0.8776 2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 0.1834 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -0.8551 2.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 -3.2509 1.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9444 -4.5301 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -3.0298 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -3.1311 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 -2.7373 -0.7631 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 -3.4404 -1.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2189 -4.8972 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 -5.6508 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6745 -5.5752 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 -6.3500 -3.6270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -7.0733 -4.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -7.1356 -5.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 -7.8359 -5.2959 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 -2.7273 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -2.7770 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -2.0481 -0.9642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -0.9408 -1.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6136 0.0323 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -0.1729 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 0.8316 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 2.1458 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 0.5349 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 1.3611 1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1588 2.4177 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5499 1.7090 2.6412 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6079 0.5143 3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8498 -0.2792 3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9882 -1.3605 2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2044 -2.0250 2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2742 -1.6272 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1025 -0.5401 4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9198 0.1354 4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7085 2.4823 2.9066 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7074 3.7448 3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9972 4.4330 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6132 4.2799 3.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 -0.1001 -2.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.8278 0.9818 -3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0769 4.8607 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6498 5.3300 -3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 6.9557 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7699 7.2214 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 2.6059 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 2.1056 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 3.3420 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0577 2.8554 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 4.3584 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -0.4555 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 -1.8032 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0290 -2.2715 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9015 -3.3425 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9901 -1.9389 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4262 -0.2743 3.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -2.9392 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4670 -2.5014 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -0.6761 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 -3.4852 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -4.4733 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 -5.3584 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8435 -5.3320 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 -6.7465 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 -4.5397 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6344 -7.7705 -4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 -8.8795 -5.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -7.3437 -5.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -2.4585 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 -1.3317 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8809 2.2229 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 2.9999 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 2.3824 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9285 5.4577 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3280 4.4046 4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 -0.7075 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 0.7479 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5047 2.4429 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6672 5.1709 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 4.6947 -3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 6.3699 -3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 3
16 17 1 0
16 18 1 0
11 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
58 59 1 0
59 60 1 0
59 61 2 0
42 62 1 0
62 63 1 0
62 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
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68 70 1 0
67 71 1 0
71 72 1 0
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73 75 1 0
75 76 1 0
75 2 1 0
57 52 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
13 88 1 0
13 89 1 0
14 90 1 0
14 91 1 0
17 92 1 0
17 93 1 0
18 94 1 0
18 95 1 0
21 96 1 0
22 97 1 1
25 98 1 0
26 99 1 1
27100 1 0
27101 1 0
27102 1 0
30103 1 0
31104 1 6
32105 1 0
32106 1 0
33107 1 0
33108 1 0
34109 1 0
34110 1 0
37111 1 0
37112 1 0
38113 1 0
38114 1 0
41115 1 0
42116 1 6
43117 1 0
44118 1 0
46119 1 0
46120 1 0
46121 1 0
47122 1 0
48123 1 1
49124 1 0
49125 1 0
49126 1 0
50127 1 6
51128 1 0
51129 1 0
53130 1 0
54131 1 0
55132 1 0
56133 1 0
57134 1 0
60135 1 0
60136 1 0
60137 1 0
62138 1 6
63139 1 0
63140 1 0
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66142 1 0
67143 1 6
70144 1 0
71145 1 0
71146 1 0
72147 1 0
72148 1 0
76149 1 0
76150 1 0
76151 1 0
M END
3D SDF for NP0008415 ([ADMAdda5]MC‐RR)
Mrv1652307012119553D
151152 0 0 0 0 999 V2000
4.4859 6.5837 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 5.4036 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 4.5882 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 5.2326 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 3.2059 0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 2.4931 0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0815 3.3711 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 1.3684 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 1.7064 -1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 0.0159 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -0.8888 0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9327 -0.3854 0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9263 -1.2945 1.0231 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3105 -0.6503 0.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2714 -1.5145 1.4669 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3990 -1.8184 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4288 -2.7052 3.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5315 -1.2884 3.6701 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1059 -1.1970 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -0.4630 2.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 -2.1145 2.3603 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -2.1693 2.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0525 -0.8776 2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 0.1834 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -0.8551 2.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 -3.2509 1.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9444 -4.5301 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -3.0298 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -3.1311 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 -2.7373 -0.7631 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 -3.4404 -1.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2189 -4.8972 -0.7307 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8172 -5.6508 -1.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6745 -5.5752 -2.9607 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7200 -6.3500 -3.6270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -7.0733 -4.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -7.1356 -5.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 -7.8359 -5.2959 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 -2.7273 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5360 -0.9408 -1.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6136 0.0323 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -0.1729 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 0.8316 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 2.1458 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 0.5349 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 1.3611 1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1588 2.4177 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5499 1.7090 2.6412 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6079 0.5143 3.5580 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8498 -0.2792 3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9882 -1.3605 2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2044 -2.0250 2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2742 -1.6272 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1025 -0.5401 4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9198 0.1354 4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7085 2.4823 2.9066 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7074 3.7448 3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9972 4.4330 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6132 4.2799 3.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 -0.1001 -2.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6400 0.4286 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 0.9818 -3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 0.5399 -3.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 2.3586 -2.9453 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 3.0735 -3.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5405 4.0974 -4.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 4.1791 -4.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3964 4.9620 -4.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 3.8390 -1.8492 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0769 4.8607 -2.0078 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4002 4.3866 -2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 3.3903 -3.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 5.0317 -2.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6498 5.3300 -3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 6.9557 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7699 7.2214 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 2.6059 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 2.1056 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 3.3420 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0577 2.8554 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 4.3584 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -0.4555 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 -1.8032 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2381 -0.2094 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0157 0.5958 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7646 -1.4107 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0290 -2.2715 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2788 0.3053 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5469 -0.4455 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9015 -3.3425 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7889 -2.7970 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9901 -1.9389 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4262 -0.2743 3.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -2.9392 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4670 -2.5014 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -0.6761 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 -3.4852 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -4.4733 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 -5.3584 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 -4.7625 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 -1.8122 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4032 -3.3878 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -5.1098 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2214 -5.2748 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -5.3320 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 -6.7465 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 -4.5397 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -6.0304 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2746 -8.8795 -5.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3112 2.4363 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6111 2.2531 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7713 -0.1727 3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3927 0.7513 4.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1758 -1.7041 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3262 -2.8803 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1972 -2.1781 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.8247 0.9935 4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8042 3.9366 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3749 0.7479 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5047 2.4429 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 4.9578 -5.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 3.1328 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 4.3594 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 5.2699 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 5.7657 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 5.1709 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 4.6947 -3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 6.3699 -3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 3 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 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 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
50 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
42 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
67 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
57 52 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
13 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
17 92 1 0 0 0 0
17 93 1 0 0 0 0
18 94 1 0 0 0 0
18 95 1 0 0 0 0
21 96 1 0 0 0 0
22 97 1 1 0 0 0
25 98 1 0 0 0 0
26 99 1 1 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
30103 1 0 0 0 0
31104 1 6 0 0 0
32105 1 0 0 0 0
32106 1 0 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
37111 1 0 0 0 0
37112 1 0 0 0 0
38113 1 0 0 0 0
38114 1 0 0 0 0
41115 1 0 0 0 0
42116 1 6 0 0 0
43117 1 0 0 0 0
44118 1 0 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 0 0 0 0
48123 1 1 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
50127 1 6 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 0 0 0 0
55132 1 0 0 0 0
56133 1 0 0 0 0
57134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
60137 1 0 0 0 0
62138 1 6 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
66142 1 0 0 0 0
67143 1 6 0 0 0
70144 1 0 0 0 0
71145 1 0 0 0 0
71146 1 0 0 0 0
72147 1 0 0 0 0
72148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
76151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008415
> <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])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([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(=O)C([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/C50H75N13O13/c1-26(24-27(2)38(76-32(7)64)25-33-14-10-9-11-15-33)18-19-34-28(3)41(66)61-37(47(72)73)20-21-39(65)63(8)31(6)44(69)57-30(5)43(68)60-36(17-13-23-56-50(53)54)46(71)62-40(48(74)75)29(4)42(67)59-35(45(70)58-34)16-12-22-55-49(51)52/h9-11,14-15,18-19,24,27-30,34-38,40H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,51,52,55)(H4,53,54,56)/b19-18+,26-24+/t27-,28-,29-,30+,34-,35-,36-,37+,38-,40+/m0/s1
> <INCHI_KEY>
XRUQQFIWAFYUJA-SXWZSMJNSA-N
> <FORMULA>
C50H75N13O13
> <MOLECULAR_WEIGHT>
1066.228
> <EXACT_MASS>
1065.560729527
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
113.11615692755925
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8,15-bis({3-[(diaminomethylidene)amino]propyl})-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.40
> <JCHEM_LOGP>
-5.20021769706038
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.569176629767532
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.964990538539232
> <JCHEM_PKA_STRONGEST_BASIC>
11.104247815990117
> <JCHEM_POLAR_SURFACE_AREA>
424.6099999999999
> <JCHEM_REFRACTIVITY>
277.1414000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.75e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8,15-bis({3-[(diaminomethylidene)amino]propyl})-1,5,12,19-tetramethyl-2-methylidene-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 NP0008415 ([ADMAdda5]MC‐RR)
RDKit 3D
151152 0 0 0 0 0 0 0 0999 V2000
4.4859 6.5837 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 5.4036 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 4.5882 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 5.2326 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 3.2059 0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 2.4931 0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0815 3.3711 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 1.3684 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 1.7064 -1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 0.0159 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -0.8888 0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9327 -0.3854 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9263 -1.2945 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3105 -0.6503 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2714 -1.5145 1.4669 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3990 -1.8184 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4288 -2.7052 3.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5315 -1.2884 3.6701 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1059 -1.1970 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -0.4630 2.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 -2.1145 2.3603 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -2.1693 2.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0525 -0.8776 2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 0.1834 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -0.8551 2.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 -3.2509 1.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9444 -4.5301 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -3.0298 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -3.1311 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 -2.7373 -0.7631 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 -3.4404 -1.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2189 -4.8972 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 -5.6508 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6745 -5.5752 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 -6.3500 -3.6270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -7.0733 -4.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -7.1356 -5.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 -7.8359 -5.2959 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 -2.7273 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -2.7770 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -2.0481 -0.9642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -0.9408 -1.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6136 0.0323 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -0.1729 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 0.8316 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 2.1458 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 0.5349 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 1.3611 1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1588 2.4177 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5499 1.7090 2.6412 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6079 0.5143 3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8498 -0.2792 3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9882 -1.3605 2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2044 -2.0250 2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2742 -1.6272 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1025 -0.5401 4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9198 0.1354 4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7085 2.4823 2.9066 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7074 3.7448 3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9972 4.4330 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6132 4.2799 3.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 -0.1001 -2.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6400 0.4286 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 0.9818 -3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 0.5399 -3.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 2.3586 -2.9453 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 3.0735 -3.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5405 4.0974 -4.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 4.1791 -4.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3964 4.9620 -4.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 3.8390 -1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 4.8607 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 4.3866 -2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 3.3903 -3.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 5.0317 -2.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6498 5.3300 -3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 6.9557 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7699 7.2214 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 2.6059 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 2.1056 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 3.3420 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0577 2.8554 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 4.3584 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -0.4555 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 -1.8032 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2381 -0.2094 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0157 0.5958 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7646 -1.4107 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0290 -2.2715 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2788 0.3053 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5469 -0.4455 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9015 -3.3425 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7889 -2.7970 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9901 -1.9389 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4262 -0.2743 3.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -2.9392 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4670 -2.5014 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -0.6761 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 -3.4852 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -4.4733 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 -5.3584 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 -4.7625 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 -1.8122 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4032 -3.3878 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -5.1098 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2214 -5.2748 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -5.3320 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 -6.7465 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 -4.5397 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -6.0304 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -6.5360 -5.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -7.7705 -4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 -8.8795 -5.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -7.3437 -5.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -2.4585 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 -1.3317 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6349 1.0098 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 -1.1116 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8809 2.2229 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 2.9999 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 2.3824 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3835 -0.4896 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4876 0.5708 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9401 3.4715 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9945 2.2834 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3112 2.4363 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6111 2.2531 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7713 -0.1727 3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3927 0.7513 4.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1758 -1.7041 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3262 -2.8803 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1972 -2.1781 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9456 -0.2199 4.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8247 0.9935 4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8042 3.9366 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9285 5.4577 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3280 4.4046 4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 -0.7075 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 0.7479 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 -0.3791 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 1.3108 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 3.0225 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 2.4429 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 4.9578 -5.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 3.1328 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 4.3594 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 5.2699 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 5.7657 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 5.1709 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 4.6947 -3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 6.3699 -3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 3
16 17 1 0
16 18 1 0
11 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
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48 49 1 0
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50 51 1 0
51 52 1 0
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54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
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59 60 1 0
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42 62 1 0
62 63 1 0
62 64 1 0
64 65 2 0
64 66 1 0
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72 73 1 0
73 74 2 0
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75 2 1 0
57 52 1 0
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1 78 1 0
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6 80 1 1
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10 84 1 0
11 85 1 6
12 86 1 0
12 87 1 0
13 88 1 0
13 89 1 0
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14 91 1 0
17 92 1 0
17 93 1 0
18 94 1 0
18 95 1 0
21 96 1 0
22 97 1 1
25 98 1 0
26 99 1 1
27100 1 0
27101 1 0
27102 1 0
30103 1 0
31104 1 6
32105 1 0
32106 1 0
33107 1 0
33108 1 0
34109 1 0
34110 1 0
37111 1 0
37112 1 0
38113 1 0
38114 1 0
41115 1 0
42116 1 6
43117 1 0
44118 1 0
46119 1 0
46120 1 0
46121 1 0
47122 1 0
48123 1 1
49124 1 0
49125 1 0
49126 1 0
50127 1 6
51128 1 0
51129 1 0
53130 1 0
54131 1 0
55132 1 0
56133 1 0
57134 1 0
60135 1 0
60136 1 0
60137 1 0
62138 1 6
63139 1 0
63140 1 0
63141 1 0
66142 1 0
67143 1 6
70144 1 0
71145 1 0
71146 1 0
72147 1 0
72148 1 0
76149 1 0
76150 1 0
76151 1 0
M END
PDB for NP0008415 ([ADMAdda5]MC‐RR)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 4.486 6.584 -0.483 0.00 0.00 C+0 HETATM 2 C UNK 0 3.883 5.404 -0.677 0.00 0.00 C+0 HETATM 3 C UNK 0 3.530 4.588 0.487 0.00 0.00 C+0 HETATM 4 O UNK 0 2.978 5.233 1.454 0.00 0.00 O+0 HETATM 5 N UNK 0 3.741 3.206 0.620 0.00 0.00 N+0 HETATM 6 C UNK 0 4.989 2.493 0.432 0.00 0.00 C+0 HETATM 7 C UNK 0 6.082 3.371 -0.105 0.00 0.00 C+0 HETATM 8 C UNK 0 4.729 1.368 -0.501 0.00 0.00 C+0 HETATM 9 O UNK 0 4.640 1.706 -1.737 0.00 0.00 O+0 HETATM 10 N UNK 0 4.573 0.016 -0.193 0.00 0.00 N+0 HETATM 11 C UNK 0 5.492 -0.889 0.460 0.00 0.00 C+0 HETATM 12 C UNK 0 6.933 -0.385 0.391 0.00 0.00 C+0 HETATM 13 C UNK 0 7.926 -1.295 1.023 0.00 0.00 C+0 HETATM 14 C UNK 0 9.310 -0.650 0.879 0.00 0.00 C+0 HETATM 15 N UNK 0 10.271 -1.515 1.467 0.00 0.00 N+0 HETATM 16 C UNK 0 10.399 -1.818 2.694 0.00 0.00 C+0 HETATM 17 N UNK 0 11.429 -2.705 3.087 0.00 0.00 N+0 HETATM 18 N UNK 0 9.531 -1.288 3.670 0.00 0.00 N+0 HETATM 19 C UNK 0 5.106 -1.197 1.854 0.00 0.00 C+0 HETATM 20 O UNK 0 5.772 -0.463 2.709 0.00 0.00 O+0 HETATM 21 N UNK 0 4.181 -2.115 2.360 0.00 0.00 N+0 HETATM 22 C UNK 0 2.758 -2.169 2.339 0.00 0.00 C+0 HETATM 23 C UNK 0 2.053 -0.878 2.266 0.00 0.00 C+0 HETATM 24 O UNK 0 2.688 0.183 2.228 0.00 0.00 O+0 HETATM 25 O UNK 0 0.685 -0.855 2.243 0.00 0.00 O+0 HETATM 26 C UNK 0 2.134 -3.251 1.518 0.00 0.00 C+0 HETATM 27 C UNK 0 2.944 -4.530 1.784 0.00 0.00 C+0 HETATM 28 C UNK 0 2.080 -3.030 0.064 0.00 0.00 C+0 HETATM 29 O UNK 0 3.231 -3.131 -0.511 0.00 0.00 O+0 HETATM 30 N UNK 0 1.007 -2.737 -0.763 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.201 -3.440 -1.054 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.219 -4.897 -0.731 0.00 0.00 C+0 HETATM 33 C UNK 0 0.817 -5.651 -1.466 0.00 0.00 C+0 HETATM 34 C UNK 0 0.675 -5.575 -2.961 0.00 0.00 C+0 HETATM 35 N UNK 0 1.720 -6.350 -3.627 0.00 0.00 N+0 HETATM 36 C UNK 0 1.389 -7.073 -4.626 0.00 0.00 C+0 HETATM 37 N UNK 0 0.057 -7.136 -5.088 0.00 0.00 N+0 HETATM 38 N UNK 0 2.379 -7.836 -5.296 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.334 -2.727 -0.399 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.274 -2.777 0.886 0.00 0.00 O+0 HETATM 41 N UNK 0 -2.401 -2.048 -0.964 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.536 -0.941 -1.814 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.614 0.032 -1.424 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.549 -0.173 -0.537 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.592 0.832 -0.189 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.521 2.146 -0.810 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.501 0.535 0.697 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.601 1.361 1.170 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.159 2.418 0.295 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.550 1.709 2.641 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.608 0.514 3.558 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.850 -0.279 3.432 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.988 -1.361 2.608 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.204 -2.025 2.563 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.274 -1.627 3.324 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.102 -0.540 4.139 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.920 0.135 4.206 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.709 2.482 2.907 0.00 0.00 O+0 HETATM 59 C UNK 0 -8.707 3.745 3.431 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.997 4.433 3.653 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.613 4.280 3.708 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.335 -0.100 -2.127 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.640 0.429 -0.906 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.828 0.982 -3.014 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.591 0.540 -3.960 0.00 0.00 O+0 HETATM 66 N UNK 0 -1.573 2.359 -2.945 0.00 0.00 N+0 HETATM 67 C UNK 0 -0.318 3.074 -3.101 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.541 4.097 -4.186 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.702 4.179 -4.723 0.00 0.00 O+0 HETATM 70 O UNK 0 0.396 4.962 -4.660 0.00 0.00 O+0 HETATM 71 C UNK 0 0.027 3.839 -1.849 0.00 0.00 C+0 HETATM 72 C UNK 0 1.077 4.861 -2.008 0.00 0.00 C+0 HETATM 73 C UNK 0 2.400 4.387 -2.452 0.00 0.00 C+0 HETATM 74 O UNK 0 2.582 3.390 -3.232 0.00 0.00 O+0 HETATM 75 N UNK 0 3.621 5.032 -2.026 0.00 0.00 N+0 HETATM 76 C UNK 0 4.650 5.330 -3.035 0.00 0.00 C+0 HETATM 77 H UNK 0 4.721 6.956 0.502 0.00 0.00 H+0 HETATM 78 H UNK 0 4.770 7.221 -1.301 0.00 0.00 H+0 HETATM 79 H UNK 0 2.904 2.606 0.891 0.00 0.00 H+0 HETATM 80 H UNK 0 5.245 2.106 1.464 0.00 0.00 H+0 HETATM 81 H UNK 0 6.021 3.342 -1.201 0.00 0.00 H+0 HETATM 82 H UNK 0 7.058 2.855 0.138 0.00 0.00 H+0 HETATM 83 H UNK 0 6.127 4.358 0.352 0.00 0.00 H+0 HETATM 84 H UNK 0 3.645 -0.456 -0.472 0.00 0.00 H+0 HETATM 85 H UNK 0 5.527 -1.803 -0.206 0.00 0.00 H+0 HETATM 86 H UNK 0 7.238 -0.209 -0.662 0.00 0.00 H+0 HETATM 87 H UNK 0 7.016 0.596 0.908 0.00 0.00 H+0 HETATM 88 H UNK 0 7.765 -1.411 2.109 0.00 0.00 H+0 HETATM 89 H UNK 0 8.029 -2.272 0.503 0.00 0.00 H+0 HETATM 90 H UNK 0 9.279 0.305 1.480 0.00 0.00 H+0 HETATM 91 H UNK 0 9.547 -0.446 -0.169 0.00 0.00 H+0 HETATM 92 H UNK 0 11.902 -3.342 2.384 0.00 0.00 H+0 HETATM 93 H UNK 0 11.789 -2.797 4.059 0.00 0.00 H+0 HETATM 94 H UNK 0 8.990 -1.939 4.271 0.00 0.00 H+0 HETATM 95 H UNK 0 9.426 -0.274 3.796 0.00 0.00 H+0 HETATM 96 H UNK 0 4.644 -2.939 2.900 0.00 0.00 H+0 HETATM 97 H UNK 0 2.467 -2.501 3.432 0.00 0.00 H+0 HETATM 98 H UNK 0 0.082 -0.676 3.043 0.00 0.00 H+0 HETATM 99 H UNK 0 1.137 -3.485 1.953 0.00 0.00 H+0 HETATM 100 H UNK 0 3.953 -4.473 1.359 0.00 0.00 H+0 HETATM 101 H UNK 0 2.412 -5.358 1.273 0.00 0.00 H+0 HETATM 102 H UNK 0 2.952 -4.763 2.866 0.00 0.00 H+0 HETATM 103 H UNK 0 1.082 -1.812 -1.308 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.403 -3.388 -2.172 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.253 -5.110 0.357 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.221 -5.275 -1.100 0.00 0.00 H+0 HETATM 107 H UNK 0 1.843 -5.332 -1.221 0.00 0.00 H+0 HETATM 108 H UNK 0 0.758 -6.747 -1.213 0.00 0.00 H+0 HETATM 109 H UNK 0 0.664 -4.540 -3.362 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.294 -6.030 -3.246 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.236 -6.536 -5.881 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.634 -7.771 -4.647 0.00 0.00 H+0 HETATM 113 H UNK 0 2.275 -8.880 -5.307 0.00 0.00 H+0 HETATM 114 H UNK 0 3.172 -7.344 -5.753 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.370 -2.458 -0.697 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.894 -1.332 -2.817 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.635 1.010 -1.939 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.568 -1.112 -0.026 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.881 2.223 -1.848 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.862 3.000 -0.195 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.402 2.382 -0.908 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.383 -0.490 1.130 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.488 0.571 1.179 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.940 3.471 0.646 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.995 2.283 -0.788 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.311 2.436 0.347 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.611 2.253 2.911 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.771 -0.173 3.229 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.393 0.751 4.597 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.176 -1.704 2.003 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.326 -2.880 1.917 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.197 -2.178 3.252 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.946 -0.220 4.744 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.825 0.994 4.866 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.804 3.937 3.058 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.928 5.458 3.278 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.328 4.405 4.719 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.619 -0.708 -2.704 0.00 0.00 H+0 HETATM 139 H UNK 0 0.375 0.748 -1.217 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.471 -0.379 -0.164 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.134 1.311 -0.470 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.400 3.022 -2.767 0.00 0.00 H+0 HETATM 143 H UNK 0 0.505 2.443 -3.464 0.00 0.00 H+0 HETATM 144 H UNK 0 0.600 4.958 -5.663 0.00 0.00 H+0 HETATM 145 H UNK 0 0.288 3.133 -1.025 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.911 4.359 -1.545 0.00 0.00 H+0 HETATM 147 H UNK 0 1.269 5.270 -0.957 0.00 0.00 H+0 HETATM 148 H UNK 0 0.712 5.766 -2.543 0.00 0.00 H+0 HETATM 149 H UNK 0 5.667 5.171 -2.697 0.00 0.00 H+0 HETATM 150 H UNK 0 4.506 4.695 -3.949 0.00 0.00 H+0 HETATM 151 H UNK 0 4.448 6.370 -3.376 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 19 85 CONECT 12 11 13 86 87 CONECT 13 12 14 88 89 CONECT 14 13 15 90 91 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 92 93 CONECT 18 16 94 95 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 96 CONECT 22 21 23 26 97 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 98 CONECT 26 22 27 28 99 CONECT 27 26 100 101 102 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 103 CONECT 31 30 32 39 104 CONECT 32 31 33 105 106 CONECT 33 32 34 107 108 CONECT 34 33 35 109 110 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 111 112 CONECT 38 36 113 114 CONECT 39 31 40 41 CONECT 40 39 CONECT 41 39 42 115 CONECT 42 41 43 62 116 CONECT 43 42 44 117 CONECT 44 43 45 118 CONECT 45 44 46 47 CONECT 46 45 119 120 121 CONECT 47 45 48 122 CONECT 48 47 49 50 123 CONECT 49 48 124 125 126 CONECT 50 48 51 58 127 CONECT 51 50 52 128 129 CONECT 52 51 53 57 CONECT 53 52 54 130 CONECT 54 53 55 131 CONECT 55 54 56 132 CONECT 56 55 57 133 CONECT 57 56 52 134 CONECT 58 50 59 CONECT 59 58 60 61 CONECT 60 59 135 136 137 CONECT 61 59 CONECT 62 42 63 64 138 CONECT 63 62 139 140 141 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 142 CONECT 67 66 68 71 143 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 144 CONECT 71 67 72 145 146 CONECT 72 71 73 147 148 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 2 CONECT 76 75 149 150 151 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 13 CONECT 89 13 CONECT 90 14 CONECT 91 14 CONECT 92 17 CONECT 93 17 CONECT 94 18 CONECT 95 18 CONECT 96 21 CONECT 97 22 CONECT 98 25 CONECT 99 26 CONECT 100 27 CONECT 101 27 CONECT 102 27 CONECT 103 30 CONECT 104 31 CONECT 105 32 CONECT 106 32 CONECT 107 33 CONECT 108 33 CONECT 109 34 CONECT 110 34 CONECT 111 37 CONECT 112 37 CONECT 113 38 CONECT 114 38 CONECT 115 41 CONECT 116 42 CONECT 117 43 CONECT 118 44 CONECT 119 46 CONECT 120 46 CONECT 121 46 CONECT 122 47 CONECT 123 48 CONECT 124 49 CONECT 125 49 CONECT 126 49 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 53 CONECT 131 54 CONECT 132 55 CONECT 133 56 CONECT 134 57 CONECT 135 60 CONECT 136 60 CONECT 137 60 CONECT 138 62 CONECT 139 63 CONECT 140 63 CONECT 141 63 CONECT 142 66 CONECT 143 67 CONECT 144 70 CONECT 145 71 CONECT 146 71 CONECT 147 72 CONECT 148 72 CONECT 149 76 CONECT 150 76 CONECT 151 76 MASTER 0 0 0 0 0 0 0 0 151 0 304 0 END SMILES for NP0008415 ([ADMAdda5]MC‐RR)[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])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([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(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0008415 ([ADMAdda5]MC‐RR)InChI=1S/C50H75N13O13/c1-26(24-27(2)38(76-32(7)64)25-33-14-10-9-11-15-33)18-19-34-28(3)41(66)61-37(47(72)73)20-21-39(65)63(8)31(6)44(69)57-30(5)43(68)60-36(17-13-23-56-50(53)54)46(71)62-40(48(74)75)29(4)42(67)59-35(45(70)58-34)16-12-22-55-49(51)52/h9-11,14-15,18-19,24,27-30,34-38,40H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,51,52,55)(H4,53,54,56)/b19-18+,26-24+/t27-,28-,29-,30+,34-,35-,36-,37+,38-,40+/m0/s1 3D Structure for NP0008415 ([ADMAdda5]MC‐RR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H75N13O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1066.2280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1065.56073 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8,15-bis({3-[(diaminomethylidene)amino]propyl})-1,5,12,19-tetramethyl-2-methylidene-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)-18-[(1E,3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8,15-bis({3-[(diaminomethylidene)amino]propyl})-1,5,12,19-tetramethyl-2-methylidene-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 | C[C@@H](\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](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)[C@H](CC1=CC=CC=C1)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H75N13O13/c1-26(24-27(2)38(76-32(7)64)25-33-14-10-9-11-15-33)18-19-34-28(3)41(66)61-37(47(72)73)20-21-39(65)63(8)31(6)44(69)57-30(5)43(68)60-36(17-13-23-56-50(53)54)46(71)62-40(48(74)75)29(4)42(67)59-35(45(70)58-34)16-12-22-55-49(51)52/h9-11,14-15,18-19,24,27-30,34-38,40H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,51,52,55)(H4,53,54,56)/b19-18+,26-24+/t27-,28-,29-,30+,34-,35-,36-,37+,38-,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRUQQFIWAFYUJA-SXWZSMJNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028836 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684855 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
