Showing NP-Card for [Ser7]MC-YR (NP0006861)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:46:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006861 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [Ser7]MC-YR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [Ser7]MC-YR is found in Cyanobacterium. It was first documented in 2006 (PMID: 17256470). Based on a literature review very few articles have been published on (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006861 ([Ser7]MC-YR)
Mrv1652307012119073D
147149 0 0 0 0 999 V2000
6.6713 -3.2607 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6434 -2.2934 -0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7626 -1.4545 0.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1282 -1.4738 1.4456 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3311 -0.5833 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7687 0.6966 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9622 1.5450 3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7109 1.0904 4.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2697 -0.2037 4.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0766 -1.0458 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3585 -0.0376 0.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2274 0.3721 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 0.0204 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 0.4028 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 0.8927 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 0.3166 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 0.6358 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 0.5356 -1.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0824 0.8320 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2108 2.0710 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 2.1524 1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 3.3812 0.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7907 4.3914 0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4568 5.7767 0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1473 5.9262 -1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2483 5.5252 -2.2092 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 6.2954 -2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 7.6455 -2.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 5.8830 -3.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 3.8073 1.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 3.8193 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 4.2894 1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 3.4037 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9618 2.9301 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 2.4442 0.2670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9652 1.2988 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 0.1184 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 1.5736 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 2.0535 -0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6425 1.0826 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6879 0.1278 -1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6984 0.9306 0.4705 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1952 0.5624 1.8516 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2882 0.4221 2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7251 1.5276 3.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7560 1.4021 4.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3258 0.1859 4.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3544 0.0074 5.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 -0.9279 4.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8722 -0.7837 3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7849 0.0606 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -1.0850 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4487 -1.1358 -1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9185 -2.3165 -0.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8190 -3.3086 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4764 -2.8632 -1.7527 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 -4.1039 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5918 -4.7994 -2.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 -4.7973 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1294 -6.0305 -0.7572 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5891 -5.6016 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7529 -4.0072 -0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 -4.3055 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -4.2689 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -4.6484 -2.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1613 -4.8240 -1.9417 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6896 -3.8030 -2.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4879 -4.5183 -3.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -4.4847 -3.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -5.2232 -4.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 -3.1592 -1.7669 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -1.9749 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 -1.9972 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 -0.7789 -1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7029 -0.7644 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 -3.8582 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 -3.9134 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6594 -2.8221 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9975 -1.7678 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2940 -2.5196 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8842 -1.3307 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9898 1.1177 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3148 2.5643 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8582 1.7430 5.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0771 -0.5444 5.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7238 -2.0745 4.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5913 0.5951 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4027 1.4904 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3179 0.0191 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -0.0868 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 -0.3410 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 0.0670 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 1.5297 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5569 1.6114 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 -0.0228 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 0.9827 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 1.3099 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 0.0322 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 3.3030 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 4.3831 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 4.0577 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3585 6.4244 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 6.2503 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 5.4459 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 7.0359 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 8.4127 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 7.8411 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 6.0159 -4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 5.4176 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 4.1919 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 4.3234 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 2.6378 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 2.0399 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 3.8005 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 2.9940 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 0.8753 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 2.5548 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1340 1.9773 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6204 -0.3606 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5031 1.3849 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3262 2.5214 3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0966 2.2690 4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0520 -0.2116 6.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3578 -1.8882 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5520 -1.6529 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7579 0.3419 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0188 -2.0939 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9998 -4.1723 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7821 -2.8295 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3722 -3.6230 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5833 -2.1848 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 -5.2718 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 -6.6324 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 -6.6110 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8875 -5.6631 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 -3.1654 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 -5.5772 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -3.8207 -3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 -5.8462 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -4.6785 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -3.0852 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -5.6239 -5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 -3.6693 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 -0.8599 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 -0.3608 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 -0.1725 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 -1.7983 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 3 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
22 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 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 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
42 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 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 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 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
10 5 1 0 0 0 0
74 18 1 0 0 0 0
50 44 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
3 79 1 1 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
6 82 1 0 0 0 0
7 83 1 0 0 0 0
8 84 1 0 0 0 0
9 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 1 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
18 97 1 6 0 0 0
19 98 1 0 0 0 0
22 99 1 6 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
33111 1 6 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 1 0 0 0
38116 1 0 0 0 0
39117 1 0 0 0 0
42118 1 1 0 0 0
43119 1 0 0 0 0
43120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 0 0 0 0
54127 1 1 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
59132 1 6 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 0 0 0 0
62136 1 0 0 0 0
65137 1 0 0 0 0
65138 1 0 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 6 0 0 0
70142 1 0 0 0 0
71143 1 0 0 0 0
74144 1 6 0 0 0
75145 1 0 0 0 0
75146 1 0 0 0 0
75147 1 0 0 0 0
M END
3D MOL for NP0006861 ([Ser7]MC-YR)
RDKit 3D
147149 0 0 0 0 0 0 0 0999 V2000
6.6713 -3.2607 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6434 -2.2934 -0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7626 -1.4545 0.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1282 -1.4738 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3311 -0.5833 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7687 0.6966 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9622 1.5450 3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7109 1.0904 4.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2697 -0.2037 4.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0766 -1.0458 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3585 -0.0376 0.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2274 0.3721 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 0.0204 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 0.4028 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 0.8927 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 0.3166 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 0.6358 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 0.5356 -1.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0824 0.8320 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2108 2.0710 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 2.1524 1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 3.3812 0.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7907 4.3914 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 5.7767 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 5.9262 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 5.5252 -2.2092 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 6.2954 -2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 7.6455 -2.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 5.8830 -3.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 3.8073 1.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 3.8193 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 4.2894 1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 3.4037 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9618 2.9301 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 2.4442 0.2670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9652 1.2988 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 0.1184 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 1.5736 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 2.0535 -0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6425 1.0826 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6879 0.1278 -1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6984 0.9306 0.4705 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1952 0.5624 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2882 0.4221 2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7251 1.5276 3.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7560 1.4021 4.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3258 0.1859 4.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3544 0.0074 5.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 -0.9279 4.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8722 -0.7837 3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7849 0.0606 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -1.0850 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4487 -1.1358 -1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9185 -2.3165 -0.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8190 -3.3086 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4764 -2.8632 -1.7527 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 -4.1039 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5918 -4.7994 -2.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 -4.7973 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1294 -6.0305 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5891 -5.6016 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7529 -4.0072 -0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 -4.3055 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -4.2689 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -4.6484 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -4.8240 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 -3.8030 -2.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4879 -4.5183 -3.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -4.4847 -3.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6052 -3.1592 -1.7669 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -1.9749 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 -1.9972 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 -0.7789 -1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7029 -0.7644 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 -3.8582 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 -3.9134 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6594 -2.8221 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9975 -1.7678 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2940 -2.5196 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8842 -1.3307 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9898 1.1177 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3148 2.5643 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8582 1.7430 5.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0771 -0.5444 5.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7238 -2.0745 4.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5913 0.5951 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4027 1.4904 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3179 0.0191 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -0.0868 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 -0.3410 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 0.0670 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 1.5297 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5569 1.6114 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 -0.0228 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 0.9827 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 1.3099 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 0.0322 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 3.3030 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 4.3831 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 4.0577 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3585 6.4244 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 6.2503 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 5.4459 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 7.0359 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 8.4127 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 7.8411 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 6.0159 -4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 5.4176 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 4.1919 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 4.3234 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 2.6378 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 2.0399 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 3.8005 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 2.9940 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 0.8753 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1340 1.9773 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6204 -0.3606 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5031 1.3849 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3262 2.5214 3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0966 2.2690 4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2101 -6.6324 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2060 -5.8462 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -4.6785 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -3.0852 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -5.6239 -5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 -3.6693 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 -0.8599 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2241 -0.1725 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 -1.7983 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 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 2 0
47 48 1 0
47 49 1 0
49 50 2 0
42 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
67 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
10 5 1 0
74 18 1 0
50 44 1 0
1 76 1 0
1 77 1 0
1 78 1 0
3 79 1 1
4 80 1 0
4 81 1 0
6 82 1 0
7 83 1 0
8 84 1 0
9 85 1 0
10 86 1 0
11 87 1 1
12 88 1 0
12 89 1 0
12 90 1 0
13 91 1 0
15 92 1 0
15 93 1 0
15 94 1 0
16 95 1 0
17 96 1 0
18 97 1 6
19 98 1 0
22 99 1 6
23100 1 0
23101 1 0
24102 1 0
24103 1 0
25104 1 0
25105 1 0
28106 1 0
28107 1 0
29108 1 0
29109 1 0
30110 1 0
33111 1 6
34112 1 0
34113 1 0
34114 1 0
35115 1 1
38116 1 0
39117 1 0
42118 1 1
43119 1 0
43120 1 0
45121 1 0
46122 1 0
48123 1 0
49124 1 0
50125 1 0
51126 1 0
54127 1 1
55128 1 0
55129 1 0
55130 1 0
56131 1 0
59132 1 6
60133 1 0
60134 1 0
61135 1 0
62136 1 0
65137 1 0
65138 1 0
66139 1 0
66140 1 0
67141 1 6
70142 1 0
71143 1 0
74144 1 6
75145 1 0
75146 1 0
75147 1 0
M END
3D SDF for NP0006861 ([Ser7]MC-YR)
Mrv1652307012119073D
147149 0 0 0 0 999 V2000
6.6713 -3.2607 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6434 -2.2934 -0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7626 -1.4545 0.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1282 -1.4738 1.4456 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3311 -0.5833 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7687 0.6966 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9622 1.5450 3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7109 1.0904 4.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2697 -0.2037 4.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0766 -1.0458 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3585 -0.0376 0.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2274 0.3721 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 0.0204 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 0.4028 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 0.8927 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 0.3166 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 0.6358 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 0.5356 -1.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0824 0.8320 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2108 2.0710 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 2.1524 1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 3.3812 0.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7907 4.3914 0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4568 5.7767 0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1473 5.9262 -1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2483 5.5252 -2.2092 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 6.2954 -2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 7.6455 -2.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 5.8830 -3.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 3.8073 1.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 3.8193 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 4.2894 1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 3.4037 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9618 2.9301 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 2.4442 0.2670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9652 1.2988 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 0.1184 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 1.5736 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6425 1.0826 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6879 0.1278 -1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6984 0.9306 0.4705 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1952 0.5624 1.8516 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2882 0.4221 2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7251 1.5276 3.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7560 1.4021 4.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3258 0.1859 4.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3544 0.0074 5.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 -0.9279 4.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8722 -0.7837 3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7849 0.0606 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -1.0850 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4487 -1.1358 -1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9185 -2.3165 -0.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8190 -3.3086 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4764 -2.8632 -1.7527 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5918 -4.7994 -2.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 -4.7973 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1294 -6.0305 -0.7572 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5891 -5.6016 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7529 -4.0072 -0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 -4.3055 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -4.2689 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -4.6484 -2.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1613 -4.8240 -1.9417 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6896 -3.8030 -2.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4879 -4.5183 -3.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -4.4847 -3.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -5.2232 -4.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 -3.1592 -1.7669 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -1.9749 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 -1.9972 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 -0.7789 -1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7029 -0.7644 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 -3.8582 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 -3.9134 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6594 -2.8221 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9975 -1.7678 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2940 -2.5196 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8842 -1.3307 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9898 1.1177 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3148 2.5643 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8582 1.7430 5.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0771 -0.5444 5.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7238 -2.0745 4.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5913 0.5951 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4027 1.4904 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3179 0.0191 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -0.0868 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 -0.3410 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 0.0670 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 1.5297 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5569 1.6114 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 -0.0228 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 0.9827 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 1.3099 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 0.0322 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 3.3030 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 4.3831 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 4.0577 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3585 6.4244 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 6.2503 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 5.4459 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 7.0359 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 8.4127 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 7.8411 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 6.0159 -4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 5.4176 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 4.1919 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 4.3234 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0966 2.2690 4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 28 1 0 0 0 0
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22 30 1 0 0 0 0
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50 44 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
3 79 1 1 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
6 82 1 0 0 0 0
7 83 1 0 0 0 0
8 84 1 0 0 0 0
9 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 1 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
18 97 1 6 0 0 0
19 98 1 0 0 0 0
22 99 1 6 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
33111 1 6 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 1 0 0 0
38116 1 0 0 0 0
39117 1 0 0 0 0
42118 1 1 0 0 0
43119 1 0 0 0 0
43120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 0 0 0 0
54127 1 1 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
59132 1 6 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 0 0 0 0
62136 1 0 0 0 0
65137 1 0 0 0 0
65138 1 0 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 6 0 0 0
70142 1 0 0 0 0
71143 1 0 0 0 0
74144 1 6 0 0 0
75145 1 0 0 0 0
75146 1 0 0 0 0
75147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006861
> <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@@]([H])(N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H72N10O14/c1-27(23-28(2)40(75-6)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)59-37(49(71)72)20-21-41(64)56-39(26-62)48(70)55-31(5)45(67)60-38(24-33-15-17-34(63)18-16-33)47(69)61-42(50(73)74)30(4)44(66)58-36(46(68)57-35)13-10-22-54-51(52)53/h7-9,11-12,14-19,23,28-31,35-40,42,62-63H,10,13,20-22,24-26H2,1-6H3,(H,55,70)(H,56,64)(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-14+,27-23+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,40-,42+/m0/s1
> <INCHI_KEY>
LDSNYTLQVHZIJF-SGAHCBCOSA-N
> <FORMULA>
C51H72N10O14
> <MOLECULAR_WEIGHT>
1049.193
> <EXACT_MASS>
1048.522947038
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
110.26333025849283
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.76
> <JCHEM_LOGP>
-2.5463739081839294
> <ALOGPS_LOGS>
-4.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.615815184783304
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0042017054205905
> <JCHEM_PKA_STRONGEST_BASIC>
10.80956110292363
> <JCHEM_POLAR_SURFACE_AREA>
392.3899999999999
> <JCHEM_REFRACTIVITY>
272.4360000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-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 NP0006861 ([Ser7]MC-YR)
RDKit 3D
147149 0 0 0 0 0 0 0 0999 V2000
6.6713 -3.2607 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6434 -2.2934 -0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7626 -1.4545 0.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1282 -1.4738 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3311 -0.5833 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7687 0.6966 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9622 1.5450 3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7109 1.0904 4.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2697 -0.2037 4.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0766 -1.0458 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3585 -0.0376 0.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2274 0.3721 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 0.0204 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 0.4028 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 0.8927 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 0.3166 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 0.6358 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 0.5356 -1.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0824 0.8320 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2108 2.0710 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 2.1524 1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 3.3812 0.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7907 4.3914 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 5.7767 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 5.9262 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 5.5252 -2.2092 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 6.2954 -2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 7.6455 -2.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 5.8830 -3.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 3.8073 1.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 3.8193 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 4.2894 1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 3.4037 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9618 2.9301 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 2.4442 0.2670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9652 1.2988 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 0.1184 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 1.5736 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 2.0535 -0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6425 1.0826 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6879 0.1278 -1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6984 0.9306 0.4705 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1952 0.5624 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2882 0.4221 2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7251 1.5276 3.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7560 1.4021 4.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3258 0.1859 4.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3544 0.0074 5.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 -0.9279 4.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8722 -0.7837 3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7849 0.0606 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -1.0850 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4487 -1.1358 -1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9185 -2.3165 -0.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8190 -3.3086 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4764 -2.8632 -1.7527 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 -4.1039 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5918 -4.7994 -2.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 -4.7973 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1294 -6.0305 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5891 -5.6016 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7529 -4.0072 -0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 -4.3055 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -4.2689 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -4.6484 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -4.8240 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 -3.8030 -2.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4879 -4.5183 -3.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -4.4847 -3.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -5.2232 -4.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 -3.1592 -1.7669 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -1.9749 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 -1.9972 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 -0.7789 -1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7029 -0.7644 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 -3.8582 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 -3.9134 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6594 -2.8221 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9975 -1.7678 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2940 -2.5196 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8842 -1.3307 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9898 1.1177 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3148 2.5643 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8582 1.7430 5.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0771 -0.5444 5.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7238 -2.0745 4.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5913 0.5951 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4027 1.4904 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3179 0.0191 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -0.0868 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 -0.3410 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 0.0670 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 1.5297 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5569 1.6114 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 -0.0228 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 0.9827 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 1.3099 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 0.0322 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 3.3030 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 4.3831 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 4.0577 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3585 6.4244 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 6.2503 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 5.4459 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 7.0359 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 8.4127 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 7.8411 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 6.0159 -4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 5.4176 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 4.1919 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 4.3234 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 2.6378 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 2.0399 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 3.8005 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 2.9940 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 0.8753 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 2.5548 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1340 1.9773 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6204 -0.3606 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5031 1.3849 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3262 2.5214 3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0966 2.2690 4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0520 -0.2116 6.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3578 -1.8882 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5520 -1.6529 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7579 0.3419 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0188 -2.0939 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9998 -4.1723 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7821 -2.8295 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3722 -3.6230 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5833 -2.1848 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 -5.2718 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 -6.6324 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 -6.6110 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8875 -5.6631 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 -3.1654 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 -5.5772 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -3.8207 -3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 -5.8462 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -4.6785 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -3.0852 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -5.6239 -5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 -3.6693 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 -0.8599 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 -0.3608 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 -0.1725 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 -1.7983 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 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 2 0
47 48 1 0
47 49 1 0
49 50 2 0
42 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
67 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
10 5 1 0
74 18 1 0
50 44 1 0
1 76 1 0
1 77 1 0
1 78 1 0
3 79 1 1
4 80 1 0
4 81 1 0
6 82 1 0
7 83 1 0
8 84 1 0
9 85 1 0
10 86 1 0
11 87 1 1
12 88 1 0
12 89 1 0
12 90 1 0
13 91 1 0
15 92 1 0
15 93 1 0
15 94 1 0
16 95 1 0
17 96 1 0
18 97 1 6
19 98 1 0
22 99 1 6
23100 1 0
23101 1 0
24102 1 0
24103 1 0
25104 1 0
25105 1 0
28106 1 0
28107 1 0
29108 1 0
29109 1 0
30110 1 0
33111 1 6
34112 1 0
34113 1 0
34114 1 0
35115 1 1
38116 1 0
39117 1 0
42118 1 1
43119 1 0
43120 1 0
45121 1 0
46122 1 0
48123 1 0
49124 1 0
50125 1 0
51126 1 0
54127 1 1
55128 1 0
55129 1 0
55130 1 0
56131 1 0
59132 1 6
60133 1 0
60134 1 0
61135 1 0
62136 1 0
65137 1 0
65138 1 0
66139 1 0
66140 1 0
67141 1 6
70142 1 0
71143 1 0
74144 1 6
75145 1 0
75146 1 0
75147 1 0
M END
PDB for NP0006861 ([Ser7]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 6.671 -3.261 -0.076 0.00 0.00 C+0 HETATM 2 O UNK 0 7.643 -2.293 -0.197 0.00 0.00 O+0 HETATM 3 C UNK 0 7.763 -1.454 0.881 0.00 0.00 C+0 HETATM 4 C UNK 0 9.128 -1.474 1.446 0.00 0.00 C+0 HETATM 5 C UNK 0 9.331 -0.583 2.623 0.00 0.00 C+0 HETATM 6 C UNK 0 9.769 0.697 2.448 0.00 0.00 C+0 HETATM 7 C UNK 0 9.962 1.545 3.541 0.00 0.00 C+0 HETATM 8 C UNK 0 9.711 1.090 4.801 0.00 0.00 C+0 HETATM 9 C UNK 0 9.270 -0.204 4.963 0.00 0.00 C+0 HETATM 10 C UNK 0 9.077 -1.046 3.890 0.00 0.00 C+0 HETATM 11 C UNK 0 7.359 -0.038 0.404 0.00 0.00 C+0 HETATM 12 C UNK 0 8.227 0.372 -0.708 0.00 0.00 C+0 HETATM 13 C UNK 0 5.926 0.020 0.256 0.00 0.00 C+0 HETATM 14 C UNK 0 5.199 0.403 -0.746 0.00 0.00 C+0 HETATM 15 C UNK 0 5.717 0.893 -2.018 0.00 0.00 C+0 HETATM 16 C UNK 0 3.734 0.317 -0.560 0.00 0.00 C+0 HETATM 17 C UNK 0 2.850 0.636 -1.467 0.00 0.00 C+0 HETATM 18 C UNK 0 1.359 0.536 -1.242 0.00 0.00 C+0 HETATM 19 N UNK 0 1.082 0.832 0.130 0.00 0.00 N+0 HETATM 20 C UNK 0 1.211 2.071 0.782 0.00 0.00 C+0 HETATM 21 O UNK 0 1.840 2.152 1.892 0.00 0.00 O+0 HETATM 22 C UNK 0 0.654 3.381 0.282 0.00 0.00 C+0 HETATM 23 C UNK 0 1.791 4.391 0.519 0.00 0.00 C+0 HETATM 24 C UNK 0 1.457 5.777 0.090 0.00 0.00 C+0 HETATM 25 C UNK 0 1.147 5.926 -1.379 0.00 0.00 C+0 HETATM 26 N UNK 0 2.248 5.525 -2.209 0.00 0.00 N+0 HETATM 27 C UNK 0 3.220 6.295 -2.533 0.00 0.00 C+0 HETATM 28 N UNK 0 3.198 7.646 -2.030 0.00 0.00 N+0 HETATM 29 N UNK 0 4.300 5.883 -3.353 0.00 0.00 N+0 HETATM 30 N UNK 0 -0.454 3.807 1.070 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.817 3.819 0.854 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.534 4.289 1.837 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.646 3.404 -0.276 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.962 2.930 -1.494 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.692 2.444 0.267 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.965 1.299 0.926 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.261 0.118 0.598 0.00 0.00 O+0 HETATM 38 O UNK 0 -1.994 1.574 1.872 0.00 0.00 O+0 HETATM 39 N UNK 0 -4.654 2.054 -0.683 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.643 1.083 -0.547 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.688 0.128 -1.442 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.698 0.931 0.471 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.195 0.562 1.852 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.288 0.422 2.828 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.725 1.528 3.516 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.756 1.402 4.457 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.326 0.186 4.690 0.00 0.00 C+0 HETATM 48 O UNK 0 -10.354 0.007 5.616 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.901 -0.928 4.012 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.872 -0.784 3.078 0.00 0.00 C+0 HETATM 51 N UNK 0 -7.785 0.061 0.061 0.00 0.00 N+0 HETATM 52 C UNK 0 -7.733 -1.085 -0.736 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.449 -1.136 -1.803 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.918 -2.317 -0.500 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.819 -3.309 0.237 0.00 0.00 C+0 HETATM 56 N UNK 0 -6.476 -2.863 -1.753 0.00 0.00 N+0 HETATM 57 C UNK 0 -5.947 -4.104 -2.076 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.592 -4.799 -2.976 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.757 -4.797 -1.578 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.129 -6.030 -0.757 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.589 -5.602 0.472 0.00 0.00 O+0 HETATM 62 N UNK 0 -3.753 -4.007 -0.953 0.00 0.00 N+0 HETATM 63 C UNK 0 -2.345 -4.306 -1.017 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.672 -4.269 0.072 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.627 -4.648 -2.246 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.161 -4.824 -1.942 0.00 0.00 C+0 HETATM 67 C UNK 0 0.690 -3.803 -2.705 0.00 0.00 C+0 HETATM 68 C UNK 0 1.488 -4.518 -3.726 0.00 0.00 C+0 HETATM 69 O UNK 0 2.733 -4.485 -3.659 0.00 0.00 O+0 HETATM 70 O UNK 0 0.879 -5.223 -4.753 0.00 0.00 O+0 HETATM 71 N UNK 0 1.605 -3.159 -1.767 0.00 0.00 N+0 HETATM 72 C UNK 0 1.327 -1.975 -1.053 0.00 0.00 C+0 HETATM 73 O UNK 0 1.538 -1.997 0.177 0.00 0.00 O+0 HETATM 74 C UNK 0 0.817 -0.779 -1.715 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.703 -0.764 -1.477 0.00 0.00 C+0 HETATM 76 H UNK 0 6.699 -3.858 -1.029 0.00 0.00 H+0 HETATM 77 H UNK 0 6.923 -3.913 0.798 0.00 0.00 H+0 HETATM 78 H UNK 0 5.659 -2.822 0.009 0.00 0.00 H+0 HETATM 79 H UNK 0 6.997 -1.768 1.661 0.00 0.00 H+0 HETATM 80 H UNK 0 9.294 -2.520 1.876 0.00 0.00 H+0 HETATM 81 H UNK 0 9.884 -1.331 0.657 0.00 0.00 H+0 HETATM 82 H UNK 0 9.990 1.118 1.460 0.00 0.00 H+0 HETATM 83 H UNK 0 10.315 2.564 3.348 0.00 0.00 H+0 HETATM 84 H UNK 0 9.858 1.743 5.657 0.00 0.00 H+0 HETATM 85 H UNK 0 9.077 -0.544 5.970 0.00 0.00 H+0 HETATM 86 H UNK 0 8.724 -2.075 4.047 0.00 0.00 H+0 HETATM 87 H UNK 0 7.591 0.595 1.337 0.00 0.00 H+0 HETATM 88 H UNK 0 8.403 1.490 -0.780 0.00 0.00 H+0 HETATM 89 H UNK 0 9.318 0.019 -0.524 0.00 0.00 H+0 HETATM 90 H UNK 0 8.014 -0.087 -1.687 0.00 0.00 H+0 HETATM 91 H UNK 0 5.368 -0.341 1.199 0.00 0.00 H+0 HETATM 92 H UNK 0 5.974 0.067 -2.686 0.00 0.00 H+0 HETATM 93 H UNK 0 4.928 1.530 -2.550 0.00 0.00 H+0 HETATM 94 H UNK 0 6.557 1.611 -1.963 0.00 0.00 H+0 HETATM 95 H UNK 0 3.307 -0.023 0.404 0.00 0.00 H+0 HETATM 96 H UNK 0 3.190 0.983 -2.438 0.00 0.00 H+0 HETATM 97 H UNK 0 0.868 1.310 -1.922 0.00 0.00 H+0 HETATM 98 H UNK 0 0.735 0.032 0.741 0.00 0.00 H+0 HETATM 99 H UNK 0 0.547 3.303 -0.780 0.00 0.00 H+0 HETATM 100 H UNK 0 2.055 4.383 1.605 0.00 0.00 H+0 HETATM 101 H UNK 0 2.701 4.058 -0.023 0.00 0.00 H+0 HETATM 102 H UNK 0 2.358 6.424 0.280 0.00 0.00 H+0 HETATM 103 H UNK 0 0.654 6.250 0.692 0.00 0.00 H+0 HETATM 104 H UNK 0 0.201 5.446 -1.659 0.00 0.00 H+0 HETATM 105 H UNK 0 1.020 7.036 -1.552 0.00 0.00 H+0 HETATM 106 H UNK 0 2.722 8.413 -2.526 0.00 0.00 H+0 HETATM 107 H UNK 0 3.679 7.841 -1.143 0.00 0.00 H+0 HETATM 108 H UNK 0 4.332 6.016 -4.387 0.00 0.00 H+0 HETATM 109 H UNK 0 5.113 5.418 -2.901 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.140 4.192 2.031 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.242 4.323 -0.571 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.714 2.638 -2.296 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.347 2.040 -1.386 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.453 3.801 -1.957 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.184 2.994 1.091 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.260 0.875 1.968 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.617 2.555 -1.634 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.134 1.977 0.643 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.620 -0.361 1.879 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.503 1.385 2.199 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.326 2.521 3.387 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.097 2.269 4.995 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.052 -0.212 6.565 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.358 -1.888 4.204 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.552 -1.653 2.564 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.758 0.342 0.417 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.019 -2.094 0.105 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.000 -4.172 -0.420 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.782 -2.829 0.460 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.372 -3.623 1.192 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.583 -2.185 -2.586 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.250 -5.272 -2.501 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.210 -6.632 -0.575 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.900 -6.611 -1.273 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.888 -5.663 1.177 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.014 -3.165 -0.410 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.999 -5.577 -2.729 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.715 -3.821 -3.011 0.00 0.00 H+0 HETATM 139 H UNK 0 0.206 -5.846 -2.164 0.00 0.00 H+0 HETATM 140 H UNK 0 0.027 -4.678 -0.841 0.00 0.00 H+0 HETATM 141 H UNK 0 0.031 -3.085 -3.226 0.00 0.00 H+0 HETATM 142 H UNK 0 1.437 -5.624 -5.499 0.00 0.00 H+0 HETATM 143 H UNK 0 2.538 -3.669 -1.637 0.00 0.00 H+0 HETATM 144 H UNK 0 0.895 -0.860 -2.842 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.831 -0.361 -0.469 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.224 -0.173 -2.241 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.082 -1.798 -1.558 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 CONECT 3 2 4 11 79 CONECT 4 3 5 80 81 CONECT 5 4 6 10 CONECT 6 5 7 82 CONECT 7 6 8 83 CONECT 8 7 9 84 CONECT 9 8 10 85 CONECT 10 9 5 86 CONECT 11 3 12 13 87 CONECT 12 11 88 89 90 CONECT 13 11 14 91 CONECT 14 13 15 16 CONECT 15 14 92 93 94 CONECT 16 14 17 95 CONECT 17 16 18 96 CONECT 18 17 19 74 97 CONECT 19 18 20 98 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 99 CONECT 23 22 24 100 101 CONECT 24 23 25 102 103 CONECT 25 24 26 104 105 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 106 107 CONECT 29 27 108 109 CONECT 30 22 31 110 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 111 CONECT 34 33 112 113 114 CONECT 35 33 36 39 115 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 116 CONECT 39 35 40 117 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 51 118 CONECT 43 42 44 119 120 CONECT 44 43 45 50 CONECT 45 44 46 121 CONECT 46 45 47 122 CONECT 47 46 48 49 CONECT 48 47 123 CONECT 49 47 50 124 CONECT 50 49 44 125 CONECT 51 42 52 126 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 127 CONECT 55 54 128 129 130 CONECT 56 54 57 131 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 62 132 CONECT 60 59 61 133 134 CONECT 61 60 135 CONECT 62 59 63 136 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 137 138 CONECT 66 65 67 139 140 CONECT 67 66 68 71 141 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 142 CONECT 71 67 72 143 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 18 144 CONECT 75 74 145 146 147 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 6 CONECT 83 7 CONECT 84 8 CONECT 85 9 CONECT 86 10 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 12 CONECT 91 13 CONECT 92 15 CONECT 93 15 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 18 CONECT 98 19 CONECT 99 22 CONECT 100 23 CONECT 101 23 CONECT 102 24 CONECT 103 24 CONECT 104 25 CONECT 105 25 CONECT 106 28 CONECT 107 28 CONECT 108 29 CONECT 109 29 CONECT 110 30 CONECT 111 33 CONECT 112 34 CONECT 113 34 CONECT 114 34 CONECT 115 35 CONECT 116 38 CONECT 117 39 CONECT 118 42 CONECT 119 43 CONECT 120 43 CONECT 121 45 CONECT 122 46 CONECT 123 48 CONECT 124 49 CONECT 125 50 CONECT 126 51 CONECT 127 54 CONECT 128 55 CONECT 129 55 CONECT 130 55 CONECT 131 56 CONECT 132 59 CONECT 133 60 CONECT 134 60 CONECT 135 61 CONECT 136 62 CONECT 137 65 CONECT 138 65 CONECT 139 66 CONECT 140 66 CONECT 141 67 CONECT 142 70 CONECT 143 71 CONECT 144 74 CONECT 145 75 CONECT 146 75 CONECT 147 75 MASTER 0 0 0 0 0 0 0 0 147 0 298 0 END SMILES for NP0006861 ([Ser7]MC-YR)[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@@]([H])(N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0006861 ([Ser7]MC-YR)InChI=1S/C51H72N10O14/c1-27(23-28(2)40(75-6)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)59-37(49(71)72)20-21-41(64)56-39(26-62)48(70)55-31(5)45(67)60-38(24-33-15-17-34(63)18-16-33)47(69)61-42(50(73)74)30(4)44(66)58-36(46(68)57-35)13-10-22-54-51(52)53/h7-9,11-12,14-19,23,28-31,35-40,42,62-63H,10,13,20-22,24-26H2,1-6H3,(H,55,70)(H,56,64)(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-14+,27-23+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,40-,42+/m0/s1 3D Structure for NP0006861 ([Ser7]MC-YR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H72N10O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.1930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.52295 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-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 | 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@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H72N10O14/c1-27(23-28(2)40(75-6)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)59-37(49(71)72)20-21-41(64)56-39(26-62)48(70)55-31(5)45(67)60-38(24-33-15-17-34(63)18-16-33)47(69)61-42(50(73)74)30(4)44(66)58-36(46(68)57-35)13-10-22-54-51(52)53/h7-9,11-12,14-19,23,28-31,35-40,42,62-63H,10,13,20-22,24-26H2,1-6H3,(H,55,70)(H,56,64)(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-14+,27-23+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,40-,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LDSNYTLQVHZIJF-SGAHCBCOSA-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 | NPA027528 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683841 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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