Showing NP-Card for [L-Ser7]MC-RR (NP0005122)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:27:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [L-Ser7]MC-RR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-2-(hydroxymethyl)-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 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. [L-Ser7]MC-RR is found in Anabaena. Based on a literature review very few articles have been published on (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-2-(hydroxymethyl)-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 NP0005122 ([L-Ser7]MC-RR)
Mrv1652307012118003D
149150 0 0 0 0 999 V2000
11.1770 0.5973 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2686 1.3789 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0170 0.8175 -0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7465 0.5448 1.1592 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7469 -0.3849 1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9157 0.1044 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8617 -0.7409 2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6287 -2.0978 2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4550 -2.5848 2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4899 -1.7353 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9280 1.7074 -0.8718 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2309 1.9504 -2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5882 1.0692 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 1.6282 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8881 2.9301 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 0.9891 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 1.4290 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 0.6717 0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1288 -0.6601 1.1792 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 -1.8402 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -2.0819 2.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -2.9529 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4516 -2.5741 -0.8324 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0223 -3.7283 -1.6394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0753 -4.7075 -1.9009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7000 -5.8065 -2.7273 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -6.7101 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 -6.7829 -1.4097 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 -7.7053 -3.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 -3.8372 1.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -4.0105 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 -5.2468 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 -3.0344 1.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6162 -3.7729 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7810 -2.4523 2.4181 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8314 -3.1942 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7280 -2.5526 3.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8564 -4.5627 3.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 -1.0200 2.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 -0.1800 2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 0.5882 3.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 0.0485 1.2971 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3192 -0.7227 1.5845 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4073 -0.4943 0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5968 -1.3451 1.0047 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2743 -2.7501 1.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1977 -3.5809 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5061 -3.1084 1.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9565 -4.9730 1.4754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 -0.1893 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 0.6079 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 0.0654 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 2.0865 -1.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2277 2.4422 -2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8970 2.7771 -1.0148 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 4.1193 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3049 4.4213 -1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4795 5.3182 -0.7158 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5715 6.4669 -1.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9214 6.5200 -2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 5.1032 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 5.7391 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 6.4101 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 5.7434 -1.6653 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9966 4.8363 -1.6859 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8228 3.9877 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2431 4.5022 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 3.8179 1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 5.8815 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 2.5941 -0.7898 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 1.4670 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 0.6511 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 1.0165 -0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0507 2.0380 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1416 1.1499 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2548 -0.4351 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8250 0.6094 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0383 -0.1694 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8172 1.5031 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7229 0.1465 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0395 1.1915 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7777 -0.3227 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3570 -2.7951 3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2473 -3.6527 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5690 -2.0951 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9556 2.6925 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0668 2.6702 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 2.4444 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4381 0.9973 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3582 0.1191 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 3.7275 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 2.8592 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 3.3110 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 0.0211 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 2.3552 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 1.2590 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -0.7344 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 -3.6479 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -1.7056 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -2.1902 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -3.3086 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -4.1985 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -4.1536 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -5.1489 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -6.3811 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -7.2298 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 -8.7056 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -7.4973 -4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -4.4612 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -2.2145 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -4.8836 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -3.5483 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 -3.4935 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 -2.6906 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 -5.1699 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 -0.5204 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3938 1.1364 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 -0.4127 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0860 -1.8047 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1336 -0.7232 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7285 0.5720 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9662 -1.0348 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4650 -1.1673 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6855 -2.7411 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2726 -3.1131 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4130 -5.6090 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -5.3949 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 -1.0982 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 2.3772 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 3.5075 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 2.3331 -3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 1.7578 -3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6943 2.1594 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1207 5.6883 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 7.3989 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 6.2948 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4705 7.0563 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 4.3452 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 5.5776 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 6.7979 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 4.1497 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 5.4006 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 4.2234 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 6.1597 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5945 2.4385 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 0.1080 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.6481 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 2.7380 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 1.5806 -2.0255 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 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 3 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
42 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
10 5 1 0 0 0 0
73 18 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
3 78 1 6 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
6 81 1 0 0 0 0
7 82 1 0 0 0 0
8 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 1 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 1 0 0 0
19 97 1 0 0 0 0
22 98 1 6 0 0 0
23 99 1 0 0 0 0
23100 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
33110 1 6 0 0 0
34111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 1 0 0 0
38115 1 0 0 0 0
39116 1 0 0 0 0
42117 1 6 0 0 0
43118 1 0 0 0 0
43119 1 0 0 0 0
44120 1 0 0 0 0
44121 1 0 0 0 0
45122 1 0 0 0 0
45123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
50128 1 0 0 0 0
53129 1 1 0 0 0
54130 1 0 0 0 0
54131 1 0 0 0 0
54132 1 0 0 0 0
55133 1 0 0 0 0
58134 1 1 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 0 0 0 0
61138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
65141 1 0 0 0 0
65142 1 0 0 0 0
66143 1 1 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
73146 1 6 0 0 0
74147 1 0 0 0 0
74148 1 0 0 0 0
74149 1 0 0 0 0
M END
3D MOL for NP0005122 ([L-Ser7]MC-RR)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
11.1770 0.5973 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2686 1.3789 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0170 0.8175 -0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7465 0.5448 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7469 -0.3849 1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9157 0.1044 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8617 -0.7409 2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6287 -2.0978 2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4550 -2.5848 2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4899 -1.7353 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9280 1.7074 -0.8718 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2309 1.9504 -2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5882 1.0692 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 1.6282 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8881 2.9301 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 0.9891 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 1.4290 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 0.6717 0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1288 -0.6601 1.1792 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 -1.8402 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -2.0819 2.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -2.9529 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4516 -2.5741 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0223 -3.7283 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -4.7075 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 -5.8065 -2.7273 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -6.7101 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 -6.7829 -1.4097 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 -7.7053 -3.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 -3.8372 1.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -4.0105 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 -5.2468 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 -3.0344 1.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6162 -3.7729 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7810 -2.4523 2.4181 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8314 -3.1942 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7280 -2.5526 3.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8564 -4.5627 3.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 -1.0200 2.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 -0.1800 2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 0.5882 3.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 0.0485 1.2971 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3192 -0.7227 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4073 -0.4943 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5968 -1.3451 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2743 -2.7501 1.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1977 -3.5809 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5061 -3.1084 1.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9565 -4.9730 1.4754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 -0.1893 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 0.6079 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 0.0654 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 2.0865 -1.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2277 2.4422 -2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8970 2.7771 -1.0148 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 4.1193 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3049 4.4213 -1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4795 5.3182 -0.7158 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5715 6.4669 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 6.5200 -2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 5.1032 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 5.7391 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 6.4101 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 5.7434 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 4.8363 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 3.9877 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2431 4.5022 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 3.8179 1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 5.8815 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 2.5941 -0.7898 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 1.4670 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 0.6511 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 1.0165 -0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0507 2.0380 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1416 1.1499 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2548 -0.4351 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8250 0.6094 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0383 -0.1694 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8172 1.5031 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7229 0.1465 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0395 1.1915 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7777 -0.3227 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3570 -2.7951 3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2473 -3.6527 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5690 -2.0951 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9556 2.6925 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0668 2.6702 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 2.4444 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4381 0.9973 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3582 0.1191 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 3.7275 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 2.8592 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 3.3110 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 0.0211 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 2.3552 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 1.2590 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -0.7344 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 -3.6479 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -1.7056 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -2.1902 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -3.3086 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -4.1985 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -4.1536 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -5.1489 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -6.3811 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -7.2298 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 -8.7056 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -7.4973 -4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -4.4612 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -2.2145 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -4.8836 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -3.5483 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 -3.4935 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 -2.6906 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 -5.1699 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 -0.5204 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3938 1.1364 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 -0.4127 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0860 -1.8047 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1336 -0.7232 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7285 0.5720 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9662 -1.0348 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4650 -1.1673 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6855 -2.7411 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2726 -3.1131 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4130 -5.6090 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -5.3949 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 -1.0982 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 2.3772 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 3.5075 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 2.3331 -3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 1.7578 -3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6943 2.1594 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1207 5.6883 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 7.3989 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 6.2948 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4705 7.0563 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 4.3452 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 5.5776 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 6.7979 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 4.1497 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 5.4006 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 4.2234 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 6.1597 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5945 2.4385 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 0.1080 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.6481 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 2.7380 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 1.5806 -2.0255 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 1 0
45 46 1 0
46 47 2 3
47 48 1 0
47 49 1 0
42 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
58 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
66 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
10 5 1 0
73 18 1 0
1 75 1 0
1 76 1 0
1 77 1 0
3 78 1 6
4 79 1 0
4 80 1 0
6 81 1 0
7 82 1 0
8 83 1 0
9 84 1 0
10 85 1 0
11 86 1 1
12 87 1 0
12 88 1 0
12 89 1 0
13 90 1 0
15 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
18 96 1 1
19 97 1 0
22 98 1 6
23 99 1 0
23100 1 0
24101 1 0
24102 1 0
25103 1 0
25104 1 0
28105 1 0
28106 1 0
29107 1 0
29108 1 0
30109 1 0
33110 1 6
34111 1 0
34112 1 0
34113 1 0
35114 1 1
38115 1 0
39116 1 0
42117 1 6
43118 1 0
43119 1 0
44120 1 0
44121 1 0
45122 1 0
45123 1 0
48124 1 0
48125 1 0
49126 1 0
49127 1 0
50128 1 0
53129 1 1
54130 1 0
54131 1 0
54132 1 0
55133 1 0
58134 1 1
59135 1 0
59136 1 0
60137 1 0
61138 1 0
64139 1 0
64140 1 0
65141 1 0
65142 1 0
66143 1 1
69144 1 0
70145 1 0
73146 1 6
74147 1 0
74148 1 0
74149 1 0
M END
3D SDF for NP0005122 ([L-Ser7]MC-RR)
Mrv1652307012118003D
149150 0 0 0 0 999 V2000
11.1770 0.5973 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2686 1.3789 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0170 0.8175 -0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7465 0.5448 1.1592 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7469 -0.3849 1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9157 0.1044 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8617 -0.7409 2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6287 -2.0978 2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4550 -2.5848 2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4899 -1.7353 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9280 1.7074 -0.8718 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2309 1.9504 -2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5882 1.0692 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 1.6282 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8881 2.9301 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 0.9891 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 1.4290 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 0.6717 0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1288 -0.6601 1.1792 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 -1.8402 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -2.0819 2.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -2.9529 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4516 -2.5741 -0.8324 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0223 -3.7283 -1.6394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0753 -4.7075 -1.9009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7000 -5.8065 -2.7273 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -6.7101 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 -6.7829 -1.4097 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 -7.7053 -3.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 -3.8372 1.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -4.0105 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 -5.2468 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 -3.0344 1.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6162 -3.7729 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7810 -2.4523 2.4181 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8314 -3.1942 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7280 -2.5526 3.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8564 -4.5627 3.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 -1.0200 2.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 -0.1800 2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 0.5882 3.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 0.0485 1.2971 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3192 -0.7227 1.5845 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4073 -0.4943 0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5968 -1.3451 1.0047 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2743 -2.7501 1.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1977 -3.5809 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5061 -3.1084 1.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9565 -4.9730 1.4754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 -0.1893 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 0.6079 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 0.0654 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 2.0865 -1.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2277 2.4422 -2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8970 2.7771 -1.0148 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 4.1193 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3049 4.4213 -1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4795 5.3182 -0.7158 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5715 6.4669 -1.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9214 6.5200 -2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 5.1032 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 5.7391 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 6.4101 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 5.7434 -1.6653 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9966 4.8363 -1.6859 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8228 3.9877 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2431 4.5022 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 3.8179 1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 5.8815 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 2.5941 -0.7898 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 1.4670 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 0.6511 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 1.0165 -0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0507 2.0380 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1416 1.1499 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2548 -0.4351 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8250 0.6094 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0383 -0.1694 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8172 1.5031 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7229 0.1465 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0395 1.1915 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7777 -0.3227 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3570 -2.7951 3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2473 -3.6527 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5690 -2.0951 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9556 2.6925 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0668 2.6702 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 2.4444 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4381 0.9973 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3582 0.1191 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 3.7275 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 2.8592 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 3.3110 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 0.0211 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 2.3552 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 1.2590 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -0.7344 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 -3.6479 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -1.7056 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -2.1902 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -3.3086 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -4.1985 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -4.1536 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -5.1489 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -6.3811 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -7.2298 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 -8.7056 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -7.4973 -4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -4.4612 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -2.2145 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -4.8836 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -3.5483 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 -3.4935 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 -2.6906 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 -5.1699 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 -0.5204 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3938 1.1364 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 -0.4127 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0860 -1.8047 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1336 -0.7232 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7285 0.5720 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9662 -1.0348 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4650 -1.1673 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6855 -2.7411 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2726 -3.1131 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4130 -5.6090 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -5.3949 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 -1.0982 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 2.3772 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 3.5075 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 2.3331 -3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 1.7578 -3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6943 2.1594 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1207 5.6883 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 7.3989 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 6.2948 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4705 7.0563 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 4.3452 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 5.5776 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 6.7979 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 4.1497 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 5.4006 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 4.2234 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 6.1597 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5945 2.4385 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 0.1080 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.6481 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 2.7380 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 1.5806 -2.0255 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 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 3 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
42 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
10 5 1 0 0 0 0
73 18 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
3 78 1 6 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
6 81 1 0 0 0 0
7 82 1 0 0 0 0
8 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 1 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 1 0 0 0
19 97 1 0 0 0 0
22 98 1 6 0 0 0
23 99 1 0 0 0 0
23100 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
33110 1 6 0 0 0
34111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 1 0 0 0
38115 1 0 0 0 0
39116 1 0 0 0 0
42117 1 6 0 0 0
43118 1 0 0 0 0
43119 1 0 0 0 0
44120 1 0 0 0 0
44121 1 0 0 0 0
45122 1 0 0 0 0
45123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
50128 1 0 0 0 0
53129 1 1 0 0 0
54130 1 0 0 0 0
54131 1 0 0 0 0
54132 1 0 0 0 0
55133 1 0 0 0 0
58134 1 1 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 0 0 0 0
61138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
65141 1 0 0 0 0
65142 1 0 0 0 0
66143 1 1 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
73146 1 6 0 0 0
74147 1 0 0 0 0
74148 1 0 0 0 0
74149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005122
> <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])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([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/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(64)60-34(45(70)71)18-19-37(63)56-35(24-62)44(69)55-29(5)41(66)59-33(15-11-21-54-48(51)52)43(68)61-38(46(72)73)28(4)40(65)58-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,38,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28-,29+,31-,32-,33-,34+,35-,36-,38+/m0/s1
> <INCHI_KEY>
OYVAKSWRYSRRKU-LLELUXQJSA-N
> <FORMULA>
C48H75N13O13
> <MOLECULAR_WEIGHT>
1042.206
> <EXACT_MASS>
1041.560729527
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
110.31608931442976
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-(hydroxymethyl)-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>
-0.31
> <JCHEM_LOGP>
-6.224615392246758
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.5332425151366587
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.919607845427439
> <JCHEM_PKA_STRONGEST_BASIC>
11.073557632568743
> <JCHEM_POLAR_SURFACE_AREA>
436.5599999999999
> <JCHEM_REFRACTIVITY>
268.9691000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.76e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-(hydroxymethyl)-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 NP0005122 ([L-Ser7]MC-RR)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
11.1770 0.5973 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2686 1.3789 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0170 0.8175 -0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7465 0.5448 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7469 -0.3849 1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9157 0.1044 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8617 -0.7409 2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6287 -2.0978 2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4550 -2.5848 2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4899 -1.7353 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9280 1.7074 -0.8718 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2309 1.9504 -2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5882 1.0692 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 1.6282 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8881 2.9301 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 0.9891 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 1.4290 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 0.6717 0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1288 -0.6601 1.1792 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 -1.8402 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -2.0819 2.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -2.9529 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4516 -2.5741 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0223 -3.7283 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -4.7075 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 -5.8065 -2.7273 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -6.7101 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 -6.7829 -1.4097 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 -7.7053 -3.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 -3.8372 1.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -4.0105 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 -5.2468 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 -3.0344 1.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6162 -3.7729 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7810 -2.4523 2.4181 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8314 -3.1942 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7280 -2.5526 3.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8564 -4.5627 3.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 -1.0200 2.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 -0.1800 2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 0.5882 3.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 0.0485 1.2971 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3192 -0.7227 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4073 -0.4943 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5968 -1.3451 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2743 -2.7501 1.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1977 -3.5809 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5061 -3.1084 1.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9565 -4.9730 1.4754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 -0.1893 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 0.6079 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 0.0654 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 2.0865 -1.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2277 2.4422 -2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8970 2.7771 -1.0148 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 4.1193 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3049 4.4213 -1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4795 5.3182 -0.7158 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5715 6.4669 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 6.5200 -2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 5.1032 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 5.7391 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 6.4101 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 5.7434 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 4.8363 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 3.9877 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2431 4.5022 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 3.8179 1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 5.8815 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 2.5941 -0.7898 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 1.4670 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 0.6511 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 1.0165 -0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0507 2.0380 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1416 1.1499 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2548 -0.4351 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8250 0.6094 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0383 -0.1694 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8172 1.5031 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7229 0.1465 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0395 1.1915 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7777 -0.3227 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3570 -2.7951 3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2473 -3.6527 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5690 -2.0951 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9556 2.6925 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0668 2.6702 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 2.4444 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4381 0.9973 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3582 0.1191 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 3.7275 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 2.8592 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 3.3110 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 0.0211 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 2.3552 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 1.2590 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -0.7344 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 -3.6479 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -1.7056 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -2.1902 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -3.3086 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -4.1985 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -4.1536 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -5.1489 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -6.3811 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -7.2298 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 -8.7056 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -7.4973 -4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -4.4612 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -2.2145 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -4.8836 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -3.5483 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 -3.4935 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 -2.6906 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 -5.1699 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 -0.5204 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3938 1.1364 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 -0.4127 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0860 -1.8047 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1336 -0.7232 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7285 0.5720 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9662 -1.0348 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4650 -1.1673 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6855 -2.7411 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2726 -3.1131 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4130 -5.6090 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -5.3949 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 -1.0982 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 2.3772 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 3.5075 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 2.3331 -3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 1.7578 -3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6943 2.1594 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1207 5.6883 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 7.3989 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 6.2948 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4705 7.0563 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 4.3452 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 5.5776 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 6.7979 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 4.1497 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 5.4006 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 4.2234 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 6.1597 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5945 2.4385 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 0.1080 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.6481 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 2.7380 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 1.5806 -2.0255 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 1 0
45 46 1 0
46 47 2 3
47 48 1 0
47 49 1 0
42 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
58 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
66 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
10 5 1 0
73 18 1 0
1 75 1 0
1 76 1 0
1 77 1 0
3 78 1 6
4 79 1 0
4 80 1 0
6 81 1 0
7 82 1 0
8 83 1 0
9 84 1 0
10 85 1 0
11 86 1 1
12 87 1 0
12 88 1 0
12 89 1 0
13 90 1 0
15 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
18 96 1 1
19 97 1 0
22 98 1 6
23 99 1 0
23100 1 0
24101 1 0
24102 1 0
25103 1 0
25104 1 0
28105 1 0
28106 1 0
29107 1 0
29108 1 0
30109 1 0
33110 1 6
34111 1 0
34112 1 0
34113 1 0
35114 1 1
38115 1 0
39116 1 0
42117 1 6
43118 1 0
43119 1 0
44120 1 0
44121 1 0
45122 1 0
45123 1 0
48124 1 0
48125 1 0
49126 1 0
49127 1 0
50128 1 0
53129 1 1
54130 1 0
54131 1 0
54132 1 0
55133 1 0
58134 1 1
59135 1 0
59136 1 0
60137 1 0
61138 1 0
64139 1 0
64140 1 0
65141 1 0
65142 1 0
66143 1 1
69144 1 0
70145 1 0
73146 1 6
74147 1 0
74148 1 0
74149 1 0
M END
PDB for NP0005122 ([L-Ser7]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 11.177 0.597 -1.109 0.00 0.00 C+0 HETATM 2 O UNK 0 10.269 1.379 -0.416 0.00 0.00 O+0 HETATM 3 C UNK 0 9.017 0.818 -0.315 0.00 0.00 C+0 HETATM 4 C UNK 0 8.746 0.545 1.159 0.00 0.00 C+0 HETATM 5 C UNK 0 9.747 -0.385 1.729 0.00 0.00 C+0 HETATM 6 C UNK 0 10.916 0.104 2.272 0.00 0.00 C+0 HETATM 7 C UNK 0 11.862 -0.741 2.808 0.00 0.00 C+0 HETATM 8 C UNK 0 11.629 -2.098 2.798 0.00 0.00 C+0 HETATM 9 C UNK 0 10.455 -2.585 2.252 0.00 0.00 C+0 HETATM 10 C UNK 0 9.490 -1.735 1.706 0.00 0.00 C+0 HETATM 11 C UNK 0 7.928 1.707 -0.872 0.00 0.00 C+0 HETATM 12 C UNK 0 8.231 1.950 -2.333 0.00 0.00 C+0 HETATM 13 C UNK 0 6.588 1.069 -0.745 0.00 0.00 C+0 HETATM 14 C UNK 0 5.597 1.628 -0.058 0.00 0.00 C+0 HETATM 15 C UNK 0 5.888 2.930 0.585 0.00 0.00 C+0 HETATM 16 C UNK 0 4.293 0.989 0.050 0.00 0.00 C+0 HETATM 17 C UNK 0 3.252 1.429 0.688 0.00 0.00 C+0 HETATM 18 C UNK 0 1.940 0.672 0.728 0.00 0.00 C+0 HETATM 19 N UNK 0 2.129 -0.660 1.179 0.00 0.00 N+0 HETATM 20 C UNK 0 1.464 -1.840 1.360 0.00 0.00 C+0 HETATM 21 O UNK 0 1.172 -2.082 2.631 0.00 0.00 O+0 HETATM 22 C UNK 0 0.973 -2.953 0.513 0.00 0.00 C+0 HETATM 23 C UNK 0 0.452 -2.574 -0.832 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.022 -3.728 -1.639 0.00 0.00 C+0 HETATM 25 C UNK 0 1.075 -4.707 -1.901 0.00 0.00 C+0 HETATM 26 N UNK 0 0.700 -5.806 -2.727 0.00 0.00 N+0 HETATM 27 C UNK 0 -0.160 -6.710 -2.564 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.974 -6.783 -1.410 0.00 0.00 N+0 HETATM 29 N UNK 0 -0.329 -7.705 -3.576 0.00 0.00 N+0 HETATM 30 N UNK 0 0.087 -3.837 1.259 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.286 -4.011 1.181 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.665 -5.247 1.198 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.377 -3.034 1.083 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.616 -3.773 0.555 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.781 -2.452 2.418 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.831 -3.194 3.124 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.728 -2.553 3.712 0.00 0.00 O+0 HETATM 38 O UNK 0 -3.856 -4.563 3.157 0.00 0.00 O+0 HETATM 39 N UNK 0 -2.929 -1.020 2.402 0.00 0.00 N+0 HETATM 40 C UNK 0 -4.018 -0.180 2.321 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.190 0.588 3.370 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.046 0.049 1.297 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.319 -0.723 1.585 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.407 -0.494 0.564 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.597 -1.345 1.005 0.00 0.00 C+0 HETATM 46 N UNK 0 -8.274 -2.750 1.076 0.00 0.00 N+0 HETATM 47 C UNK 0 -9.198 -3.581 1.381 0.00 0.00 C+0 HETATM 48 N UNK 0 -10.506 -3.108 1.641 0.00 0.00 N+0 HETATM 49 N UNK 0 -8.957 -4.973 1.475 0.00 0.00 N+0 HETATM 50 N UNK 0 -4.656 -0.189 -0.061 0.00 0.00 N+0 HETATM 51 C UNK 0 -4.870 0.608 -1.192 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.280 0.065 -2.282 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.662 2.087 -1.266 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.228 2.442 -2.692 0.00 0.00 C+0 HETATM 55 N UNK 0 -5.897 2.777 -1.015 0.00 0.00 N+0 HETATM 56 C UNK 0 -6.214 4.119 -1.175 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.305 4.421 -1.812 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.479 5.318 -0.716 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.572 6.467 -1.701 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.921 6.520 -2.130 0.00 0.00 O+0 HETATM 61 N UNK 0 -4.198 5.103 -0.156 0.00 0.00 N+0 HETATM 62 C UNK 0 -2.966 5.739 -0.408 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.403 6.410 0.552 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.197 5.743 -1.665 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.997 4.836 -1.686 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.823 3.988 -0.458 0.00 0.00 C+0 HETATM 67 C UNK 0 0.243 4.502 0.367 0.00 0.00 C+0 HETATM 68 O UNK 0 0.941 3.818 1.145 0.00 0.00 O+0 HETATM 69 O UNK 0 0.600 5.882 0.354 0.00 0.00 O+0 HETATM 70 N UNK 0 -0.846 2.594 -0.790 0.00 0.00 N+0 HETATM 71 C UNK 0 -0.170 1.467 -0.336 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.879 0.651 0.360 0.00 0.00 O+0 HETATM 73 C UNK 0 1.224 1.016 -0.504 0.00 0.00 C+0 HETATM 74 C UNK 0 2.051 2.038 -1.276 0.00 0.00 C+0 HETATM 75 H UNK 0 12.142 1.150 -1.112 0.00 0.00 H+0 HETATM 76 H UNK 0 11.255 -0.435 -0.755 0.00 0.00 H+0 HETATM 77 H UNK 0 10.825 0.609 -2.181 0.00 0.00 H+0 HETATM 78 H UNK 0 9.038 -0.169 -0.822 0.00 0.00 H+0 HETATM 79 H UNK 0 8.817 1.503 1.712 0.00 0.00 H+0 HETATM 80 H UNK 0 7.723 0.147 1.308 0.00 0.00 H+0 HETATM 81 H UNK 0 11.040 1.192 2.252 0.00 0.00 H+0 HETATM 82 H UNK 0 12.778 -0.323 3.232 0.00 0.00 H+0 HETATM 83 H UNK 0 12.357 -2.795 3.214 0.00 0.00 H+0 HETATM 84 H UNK 0 10.247 -3.653 2.231 0.00 0.00 H+0 HETATM 85 H UNK 0 8.569 -2.095 1.275 0.00 0.00 H+0 HETATM 86 H UNK 0 7.956 2.692 -0.382 0.00 0.00 H+0 HETATM 87 H UNK 0 9.067 2.670 -2.410 0.00 0.00 H+0 HETATM 88 H UNK 0 7.330 2.444 -2.773 0.00 0.00 H+0 HETATM 89 H UNK 0 8.438 0.997 -2.865 0.00 0.00 H+0 HETATM 90 H UNK 0 6.358 0.119 -1.208 0.00 0.00 H+0 HETATM 91 H UNK 0 6.091 3.728 -0.178 0.00 0.00 H+0 HETATM 92 H UNK 0 6.755 2.859 1.284 0.00 0.00 H+0 HETATM 93 H UNK 0 5.053 3.311 1.196 0.00 0.00 H+0 HETATM 94 H UNK 0 4.148 0.021 -0.460 0.00 0.00 H+0 HETATM 95 H UNK 0 3.309 2.355 1.203 0.00 0.00 H+0 HETATM 96 H UNK 0 1.356 1.259 1.534 0.00 0.00 H+0 HETATM 97 H UNK 0 3.196 -0.734 1.522 0.00 0.00 H+0 HETATM 98 H UNK 0 1.850 -3.648 0.254 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.225 -1.706 -0.843 0.00 0.00 H+0 HETATM 100 H UNK 0 1.371 -2.190 -1.404 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.304 -3.309 -2.653 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.958 -4.199 -1.274 0.00 0.00 H+0 HETATM 103 H UNK 0 1.905 -4.154 -2.419 0.00 0.00 H+0 HETATM 104 H UNK 0 1.494 -5.149 -0.949 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.952 -6.381 -1.393 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.676 -7.230 -0.507 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.181 -8.706 -3.245 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.572 -7.497 -4.549 0.00 0.00 H+0 HETATM 109 H UNK 0 0.577 -4.461 2.000 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.190 -2.215 0.395 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.416 -4.884 0.509 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.507 -3.548 1.162 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.843 -3.494 -0.486 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.847 -2.691 3.072 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.621 -5.170 2.908 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.962 -0.520 2.484 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.394 1.136 1.302 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.752 -0.413 2.556 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.086 -1.805 1.527 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.134 -0.723 -0.467 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.729 0.572 0.713 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.966 -1.035 1.998 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.465 -1.167 0.302 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.685 -2.741 2.611 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.273 -3.113 0.925 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.413 -5.609 0.792 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.343 -5.395 2.199 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.138 -1.098 -0.232 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.817 2.377 -0.632 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.932 3.507 -2.749 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.112 2.333 -3.364 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.454 1.758 -3.059 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.694 2.159 -0.654 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.121 5.688 0.168 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.356 7.399 -1.180 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.009 6.295 -2.636 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.471 7.056 -1.515 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.154 4.345 0.601 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.777 5.578 -2.577 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.785 6.798 -1.785 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.062 4.150 -2.582 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.039 5.401 -1.842 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.796 4.223 0.147 0.00 0.00 H+0 HETATM 144 H UNK 0 1.323 6.160 -0.328 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.595 2.438 -1.580 0.00 0.00 H+0 HETATM 146 H UNK 0 1.278 0.108 -1.186 0.00 0.00 H+0 HETATM 147 H UNK 0 1.320 2.648 -1.884 0.00 0.00 H+0 HETATM 148 H UNK 0 2.609 2.738 -0.666 0.00 0.00 H+0 HETATM 149 H UNK 0 2.727 1.581 -2.026 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 CONECT 3 2 4 11 78 CONECT 4 3 5 79 80 CONECT 5 4 6 10 CONECT 6 5 7 81 CONECT 7 6 8 82 CONECT 8 7 9 83 CONECT 9 8 10 84 CONECT 10 9 5 85 CONECT 11 3 12 13 86 CONECT 12 11 87 88 89 CONECT 13 11 14 90 CONECT 14 13 15 16 CONECT 15 14 91 92 93 CONECT 16 14 17 94 CONECT 17 16 18 95 CONECT 18 17 19 73 96 CONECT 19 18 20 97 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 98 CONECT 23 22 24 99 100 CONECT 24 23 25 101 102 CONECT 25 24 26 103 104 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 105 106 CONECT 29 27 107 108 CONECT 30 22 31 109 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 110 CONECT 34 33 111 112 113 CONECT 35 33 36 39 114 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 115 CONECT 39 35 40 116 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 50 117 CONECT 43 42 44 118 119 CONECT 44 43 45 120 121 CONECT 45 44 46 122 123 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 124 125 CONECT 49 47 126 127 CONECT 50 42 51 128 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 129 CONECT 54 53 130 131 132 CONECT 55 53 56 133 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 61 134 CONECT 59 58 60 135 136 CONECT 60 59 137 CONECT 61 58 62 138 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 139 140 CONECT 65 64 66 141 142 CONECT 66 65 67 70 143 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 144 CONECT 70 66 71 145 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 18 146 CONECT 74 73 147 148 149 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 6 CONECT 82 7 CONECT 83 8 CONECT 84 9 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 15 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 22 CONECT 99 23 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 28 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 30 CONECT 110 33 CONECT 111 34 CONECT 112 34 CONECT 113 34 CONECT 114 35 CONECT 115 38 CONECT 116 39 CONECT 117 42 CONECT 118 43 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 45 CONECT 123 45 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 49 CONECT 128 50 CONECT 129 53 CONECT 130 54 CONECT 131 54 CONECT 132 54 CONECT 133 55 CONECT 134 58 CONECT 135 59 CONECT 136 59 CONECT 137 60 CONECT 138 61 CONECT 139 64 CONECT 140 64 CONECT 141 65 CONECT 142 65 CONECT 143 66 CONECT 144 69 CONECT 145 70 CONECT 146 73 CONECT 147 74 CONECT 148 74 CONECT 149 74 MASTER 0 0 0 0 0 0 0 0 149 0 300 0 END SMILES for NP0005122 ([L-Ser7]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@@]([H])(N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])O[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([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0005122 ([L-Ser7]MC-RR)InChI=1S/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(64)60-34(45(70)71)18-19-37(63)56-35(24-62)44(69)55-29(5)41(66)59-33(15-11-21-54-48(51)52)43(68)61-38(46(72)73)28(4)40(65)58-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,38,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28-,29+,31-,32-,33-,34+,35-,36-,38+/m0/s1 3D Structure for NP0005122 ([L-Ser7]MC-RR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H75N13O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1042.2060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1041.56073 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-(hydroxymethyl)-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)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-(hydroxymethyl)-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](CCCN=C(N)N)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/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(64)60-34(45(70)71)18-19-37(63)56-35(24-62)44(69)55-29(5)41(66)59-33(15-11-21-54-48(51)52)43(68)61-38(46(72)73)28(4)40(65)58-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,38,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28-,29+,31-,32-,33-,34+,35-,36-,38+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OYVAKSWRYSRRKU-LLELUXQJSA-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 | NPA027565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 101642888 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
