Showing NP-Card for [DMAdda5]MC‐(H4)YR (NP0008480)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:03:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008480 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [DMAdda5]MC‐(H4)YR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [DMAdda5]MC‐(H4)YR is found in Nostoc sp. UK18. Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008480 ([DMAdda5]MC‐(H4)YR)
Mrv1652307012119563D
148150 0 0 0 0 999 V2000
-4.8945 -5.4559 -2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 -4.7529 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 -3.3689 -2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 -3.1340 -3.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -2.2368 -1.6461 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7504 -1.8734 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0969 -3.0559 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9975 -1.2607 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3519 -1.6425 -2.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8214 -0.3176 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2591 0.8734 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9855 0.4462 1.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3591 0.1616 2.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9882 -0.3852 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3016 0.1336 4.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 1.3634 5.0308 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0455 1.1498 6.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7620 1.7622 3.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8975 1.5788 2.5654 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3389 1.6407 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 0.9821 -1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 2.9840 -0.4759 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 3.6301 0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6903 2.9263 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 3.1162 2.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 1.9092 1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 4.3888 -0.0529 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7266 4.4389 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 4.1971 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 5.0580 1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 3.2660 0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 2.9932 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4641 3.6407 -0.7123 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0577 3.5227 -2.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2028 4.4711 -2.9627 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4473 4.5200 -4.3718 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 5.5802 -5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 6.7472 -4.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 5.5768 -6.4545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 1.4707 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 0.9765 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 0.6449 -0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2534 0.0167 -1.2850 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6589 0.0121 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 0.7773 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 0.5156 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 -0.4613 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4784 1.2081 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9568 0.8008 0.8958 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7470 1.1844 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9729 -0.5662 1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3637 -1.0488 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 -0.5769 3.0547 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1065 -0.1788 3.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9083 -1.2906 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1078 -1.1481 4.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5770 0.1332 4.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8137 1.2015 4.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5689 1.0523 3.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -1.4684 -1.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7824 -2.0537 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -2.3154 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 -1.7779 -3.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1617 -3.6958 -2.3499 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -4.4349 -2.5351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2417 -5.6322 -3.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -5.5855 -4.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -6.8193 -3.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -4.8905 -1.3167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9905 -5.7278 -1.6437 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1228 -5.4729 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 -5.2382 0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -5.4935 -1.0595 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 -6.3264 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1287 -6.4937 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 -4.9938 -3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 -1.5685 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1687 -1.1760 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7059 -3.8080 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 -3.4862 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7538 -2.7088 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8439 -0.5182 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2616 1.4853 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4881 -0.5499 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5282 1.1061 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0246 -0.4185 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3946 -1.3166 3.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 -0.3936 5.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4343 2.2206 5.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4422 0.2583 5.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7507 1.3408 3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9243 2.8800 3.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3598 2.0255 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9580 2.1956 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2441 3.6718 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 4.4584 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 1.0668 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 5.5109 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 3.5057 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 5.1053 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 5.0324 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 2.7129 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 3.2543 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 4.7268 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 3.2536 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 2.5089 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 3.7320 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 4.3200 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 5.5075 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1895 6.7060 -3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 7.6612 -4.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 4.9719 -7.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 6.1539 -6.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 0.3341 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 0.2852 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 -0.7960 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 1.5432 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4311 -0.6034 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9114 -1.4640 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9932 -0.2899 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1292 1.9772 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3365 1.4650 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5594 0.4597 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3933 2.1343 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1821 1.5411 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2826 -1.3159 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2456 -2.0173 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4544 -1.5059 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0535 0.2013 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4929 -2.2915 3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7076 -2.0099 4.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5540 0.2493 5.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1655 2.2317 4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0443 1.9867 3.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -1.3092 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 -1.5638 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 -3.1317 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -2.1285 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -4.3262 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 -3.8161 -3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0986 -7.5973 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 -4.0457 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -5.4617 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 -5.6462 -2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 -6.8128 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1017 -7.3769 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 -5.8414 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4331 -6.3637 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
11 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 3 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
43 60 1 0 0 0 0
60 61 1 0 0 0 0
60 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 2 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 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
73 2 1 0 0 0 0
19 13 1 0 0 0 0
59 54 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 1 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
10 82 1 0 0 0 0
11 83 1 1 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 86 1 6 0 0 0
14 87 1 0 0 0 0
15 88 1 0 0 0 0
16 89 1 1 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
18 92 1 0 0 0 0
19 93 1 0 0 0 0
19 94 1 0 0 0 0
22 95 1 0 0 0 0
23 96 1 1 0 0 0
26 97 1 0 0 0 0
27 98 1 1 0 0 0
28 99 1 0 0 0 0
28100 1 0 0 0 0
28101 1 0 0 0 0
31102 1 0 0 0 0
32103 1 6 0 0 0
33104 1 0 0 0 0
33105 1 0 0 0 0
34106 1 0 0 0 0
34107 1 0 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
42114 1 0 0 0 0
43115 1 6 0 0 0
44116 1 0 0 0 0
45117 1 0 0 0 0
47118 1 0 0 0 0
47119 1 0 0 0 0
47120 1 0 0 0 0
48121 1 0 0 0 0
49122 1 1 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 6 0 0 0
52127 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
57132 1 0 0 0 0
58133 1 0 0 0 0
59134 1 0 0 0 0
60135 1 6 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
64139 1 0 0 0 0
65140 1 6 0 0 0
68141 1 0 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
70144 1 0 0 0 0
70145 1 0 0 0 0
74146 1 0 0 0 0
74147 1 0 0 0 0
74148 1 0 0 0 0
M END
3D MOL for NP0008480 ([DMAdda5]MC‐(H4)YR)
RDKit 3D
148150 0 0 0 0 0 0 0 0999 V2000
-4.8945 -5.4559 -2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 -4.7529 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 -3.3689 -2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 -3.1340 -3.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -2.2368 -1.6461 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7504 -1.8734 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0969 -3.0559 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9975 -1.2607 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3519 -1.6425 -2.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8214 -0.3176 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2591 0.8734 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9855 0.4462 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3591 0.1616 2.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9882 -0.3852 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3016 0.1336 4.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 1.3634 5.0308 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0455 1.1498 6.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7620 1.7622 3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8975 1.5788 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3389 1.6407 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 0.9821 -1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 2.9840 -0.4759 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 3.6301 0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6903 2.9263 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 3.1162 2.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 1.9092 1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 4.3888 -0.0529 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7266 4.4389 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 4.1971 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 5.0580 1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 3.2660 0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 2.9932 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4641 3.6407 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 3.5227 -2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2028 4.4711 -2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 4.5200 -4.3718 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 5.5802 -5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 6.7472 -4.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 5.5768 -6.4545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 1.4707 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 0.9765 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 0.6449 -0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2534 0.0167 -1.2850 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6589 0.0121 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 0.7773 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 0.5156 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 -0.4613 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4784 1.2081 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9568 0.8008 0.8958 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7470 1.1844 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9729 -0.5662 1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3637 -1.0488 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 -0.5769 3.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1065 -0.1788 3.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9083 -1.2906 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1078 -1.1481 4.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5770 0.1332 4.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8137 1.2015 4.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5689 1.0523 3.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3041 4.7268 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7553 2.5089 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 3.7320 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 4.3200 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 5.5075 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6041 7.6612 -4.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 4.9719 -7.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 6.1539 -6.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 0.3341 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 0.2852 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8043 1.5432 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9932 -0.2899 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1292 1.9772 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3365 1.4650 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4929 -2.2915 3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7076 -2.0099 4.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5540 0.2493 5.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1655 2.2317 4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0443 1.9867 3.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
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6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
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12 13 1 0
13 14 1 0
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16 17 1 0
16 18 1 0
18 19 1 0
11 20 1 0
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20 22 1 0
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23 27 1 0
27 28 1 0
27 29 1 0
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29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 3
37 38 1 0
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32 40 1 0
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44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
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49 51 1 0
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55 56 1 0
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43 60 1 0
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73 2 1 0
19 13 1 0
59 54 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 1
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11 83 1 1
12 84 1 0
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13 86 1 6
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22 95 1 0
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28 99 1 0
28100 1 0
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31102 1 0
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33104 1 0
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34107 1 0
35108 1 0
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38110 1 0
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39113 1 0
42114 1 0
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44116 1 0
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48121 1 0
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50123 1 0
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53128 1 0
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68141 1 0
69142 1 0
69143 1 0
70144 1 0
70145 1 0
74146 1 0
74147 1 0
74148 1 0
M END
3D SDF for NP0008480 ([DMAdda5]MC‐(H4)YR)
Mrv1652307012119563D
148150 0 0 0 0 999 V2000
-4.8945 -5.4559 -2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7504 -1.8734 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0969 -3.0559 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9975 -1.2607 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3519 -1.6425 -2.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8214 -0.3176 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2591 0.8734 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9855 0.4462 1.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3591 0.1616 2.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9882 -0.3852 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3016 0.1336 4.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 1.3634 5.0308 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0455 1.1498 6.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7620 1.7622 3.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.8033 0.9821 -1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0220 3.6301 0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6903 2.9263 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6078 4.1971 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1033 2.9932 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4641 3.6407 -0.7123 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0577 3.5227 -2.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2028 4.4711 -2.9627 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4473 4.5200 -4.3718 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 5.5802 -5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3890 5.5768 -6.4545 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9870 0.9765 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 0.6449 -0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2534 0.0167 -1.2850 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6589 0.0121 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 0.7773 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 0.5156 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 -0.4613 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4784 1.2081 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9568 0.8008 0.8958 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7470 1.1844 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9729 -0.5662 1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3637 -1.0488 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 -0.5769 3.0547 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1065 -0.1788 3.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9083 -1.2906 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1078 -1.1481 4.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5770 0.1332 4.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8137 1.2015 4.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5689 1.0523 3.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -1.4684 -1.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7824 -2.0537 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -2.3154 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 -1.7779 -3.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1617 -3.6958 -2.3499 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -4.4349 -2.5351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2417 -5.6322 -3.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -5.5855 -4.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -6.8193 -3.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -4.8905 -1.3167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9905 -5.7278 -1.6437 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1228 -5.4729 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 -5.2382 0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -5.4935 -1.0595 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4422 0.2583 5.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7507 1.3408 3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3598 2.0255 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9580 2.1956 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2441 3.6718 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9939 1.0668 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 5.5109 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 3.5057 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 5.1053 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2315 2.7129 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 3.2543 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 4.7268 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 3.2536 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 2.5089 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 3.7320 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 4.3200 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4544 -1.5059 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0535 0.2013 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4929 -2.2915 3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7076 -2.0099 4.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5540 0.2493 5.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1655 2.2317 4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
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35 36 1 0 0 0 0
36 37 2 3 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
43 60 1 0 0 0 0
60 61 1 0 0 0 0
60 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 2 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 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
73 2 1 0 0 0 0
19 13 1 0 0 0 0
59 54 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 1 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
10 82 1 0 0 0 0
11 83 1 1 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 86 1 6 0 0 0
14 87 1 0 0 0 0
15 88 1 0 0 0 0
16 89 1 1 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
18 92 1 0 0 0 0
19 93 1 0 0 0 0
19 94 1 0 0 0 0
22 95 1 0 0 0 0
23 96 1 1 0 0 0
26 97 1 0 0 0 0
27 98 1 1 0 0 0
28 99 1 0 0 0 0
28100 1 0 0 0 0
28101 1 0 0 0 0
31102 1 0 0 0 0
32103 1 6 0 0 0
33104 1 0 0 0 0
33105 1 0 0 0 0
34106 1 0 0 0 0
34107 1 0 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
42114 1 0 0 0 0
43115 1 6 0 0 0
44116 1 0 0 0 0
45117 1 0 0 0 0
47118 1 0 0 0 0
47119 1 0 0 0 0
47120 1 0 0 0 0
48121 1 0 0 0 0
49122 1 1 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 6 0 0 0
52127 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
57132 1 0 0 0 0
58133 1 0 0 0 0
59134 1 0 0 0 0
60135 1 6 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
64139 1 0 0 0 0
65140 1 6 0 0 0
68141 1 0 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
70144 1 0 0 0 0
70145 1 0 0 0 0
74146 1 0 0 0 0
74147 1 0 0 0 0
74148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008480
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=C([H])[C@]([H])(O[H])C([H])([H])C1([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])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H74N10O13/c1-27(24-28(2)40(63)26-33-12-9-8-10-13-33)15-20-36-29(3)43(65)58-38(49(71)72)21-22-41(64)61(7)32(6)46(68)55-31(5)45(67)59-39(25-34-16-18-35(62)19-17-34)48(70)60-42(50(73)74)30(4)44(66)57-37(47(69)56-36)14-11-23-54-51(52)53/h8-10,12-13,15-16,18,20,24,28-31,34-40,42,62-63H,6,11,14,17,19,21-23,25-26H2,1-5,7H3,(H,55,68)(H,56,69)(H,57,66)(H,58,65)(H,59,67)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,31+,34-,35-,36-,37-,38+,39-,40-,42+/m0/s1
> <INCHI_KEY>
LWTYIWMPGBPRGQ-ZVRPPTPOSA-N
> <FORMULA>
C51H74N10O13
> <MOLECULAR_WEIGHT>
1035.21
> <EXACT_MASS>
1034.543682483
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
110.87663230223639
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.69
> <JCHEM_LOGP>
-2.804650194297468
> <ALOGPS_LOGS>
-4.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.709834006510429
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0947199642929277
> <JCHEM_PKA_STRONGEST_BASIC>
10.819821390874742
> <JCHEM_POLAR_SURFACE_AREA>
374.36999999999995
> <JCHEM_REFRACTIVITY>
273.1634000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008480 ([DMAdda5]MC‐(H4)YR)
RDKit 3D
148150 0 0 0 0 0 0 0 0999 V2000
-4.8945 -5.4559 -2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 -4.7529 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 -3.3689 -2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 -3.1340 -3.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -2.2368 -1.6461 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7504 -1.8734 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0969 -3.0559 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9975 -1.2607 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3519 -1.6425 -2.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8214 -0.3176 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2591 0.8734 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9855 0.4462 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3591 0.1616 2.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9882 -0.3852 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3016 0.1336 4.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 1.3634 5.0308 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0455 1.1498 6.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7620 1.7622 3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8975 1.5788 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3389 1.6407 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 0.9821 -1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 2.9840 -0.4759 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 3.6301 0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6903 2.9263 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 3.1162 2.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 1.9092 1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 4.3888 -0.0529 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7266 4.4389 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 4.1971 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 5.0580 1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 3.2660 0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 2.9932 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4641 3.6407 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 3.5227 -2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2028 4.4711 -2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 4.5200 -4.3718 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 5.5802 -5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 6.7472 -4.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 5.5768 -6.4545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 1.4707 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 0.9765 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 0.6449 -0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2534 0.0167 -1.2850 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6589 0.0121 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 0.7773 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 0.5156 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 -0.4613 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4784 1.2081 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9568 0.8008 0.8958 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7470 1.1844 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9729 -0.5662 1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3637 -1.0488 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 -0.5769 3.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1065 -0.1788 3.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9083 -1.2906 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1078 -1.1481 4.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5770 0.1332 4.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8137 1.2015 4.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5689 1.0523 3.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -1.4684 -1.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7824 -2.0537 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -2.3154 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 -1.7779 -3.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1617 -3.6958 -2.3499 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -4.4349 -2.5351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2417 -5.6322 -3.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -5.5855 -4.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -6.8193 -3.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -4.8905 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 -5.7278 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1228 -5.4729 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 -5.2382 0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -5.4935 -1.0595 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 -6.3264 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1287 -6.4937 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 -4.9938 -3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 -1.5685 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1687 -1.1760 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7059 -3.8080 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 -3.4862 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7538 -2.7088 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8439 -0.5182 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2616 1.4853 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4881 -0.5499 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5282 1.1061 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0246 -0.4185 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3946 -1.3166 3.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 -0.3936 5.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4343 2.2206 5.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4422 0.2583 5.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7507 1.3408 3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9243 2.8800 3.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3598 2.0255 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9580 2.1956 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2441 3.6718 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 4.4584 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 1.0668 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 5.5109 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 3.5057 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 5.1053 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 5.0324 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 2.7129 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 3.2543 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 4.7268 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 3.2536 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 2.5089 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 3.7320 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 4.3200 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 5.5075 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1895 6.7060 -3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 7.6612 -4.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 4.9719 -7.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 6.1539 -6.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 0.3341 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 0.2852 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 -0.7960 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 1.5432 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4311 -0.6034 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9114 -1.4640 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9932 -0.2899 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1292 1.9772 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3365 1.4650 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5594 0.4597 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3933 2.1343 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1821 1.5411 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2826 -1.3159 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2456 -2.0173 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4544 -1.5059 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0535 0.2013 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4929 -2.2915 3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7076 -2.0099 4.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5540 0.2493 5.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1655 2.2317 4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0443 1.9867 3.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -1.3092 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 -1.5638 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 -3.1317 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -2.1285 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -4.3262 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 -3.8161 -3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0986 -7.5973 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 -4.0457 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -5.4617 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 -5.6462 -2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 -6.8128 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1017 -7.3769 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 -5.8414 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4331 -6.3637 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
11 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
23 27 1 0
27 28 1 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 3
37 38 1 0
37 39 1 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
43 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
65 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 2 1 0
19 13 1 0
59 54 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 1
7 79 1 0
7 80 1 0
7 81 1 0
10 82 1 0
11 83 1 1
12 84 1 0
12 85 1 0
13 86 1 6
14 87 1 0
15 88 1 0
16 89 1 1
17 90 1 0
18 91 1 0
18 92 1 0
19 93 1 0
19 94 1 0
22 95 1 0
23 96 1 1
26 97 1 0
27 98 1 1
28 99 1 0
28100 1 0
28101 1 0
31102 1 0
32103 1 6
33104 1 0
33105 1 0
34106 1 0
34107 1 0
35108 1 0
35109 1 0
38110 1 0
38111 1 0
39112 1 0
39113 1 0
42114 1 0
43115 1 6
44116 1 0
45117 1 0
47118 1 0
47119 1 0
47120 1 0
48121 1 0
49122 1 1
50123 1 0
50124 1 0
50125 1 0
51126 1 6
52127 1 0
53128 1 0
53129 1 0
55130 1 0
56131 1 0
57132 1 0
58133 1 0
59134 1 0
60135 1 6
61136 1 0
61137 1 0
61138 1 0
64139 1 0
65140 1 6
68141 1 0
69142 1 0
69143 1 0
70144 1 0
70145 1 0
74146 1 0
74147 1 0
74148 1 0
M END
PDB for NP0008480 ([DMAdda5]MC‐(H4)YR)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.894 -5.456 -2.942 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.071 -4.753 -2.146 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.844 -3.369 -2.465 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.628 -3.134 -3.724 0.00 0.00 O+0 HETATM 5 N UNK 0 -3.825 -2.237 -1.646 0.00 0.00 N+0 HETATM 6 C UNK 0 -4.750 -1.873 -0.592 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.097 -3.056 0.275 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.997 -1.261 -1.092 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.352 -1.643 -2.261 0.00 0.00 O+0 HETATM 10 N UNK 0 -6.821 -0.318 -0.429 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.259 0.873 0.265 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.986 0.446 1.624 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.359 0.162 2.345 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.988 -0.385 3.679 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.302 0.134 4.828 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.082 1.363 5.031 0.00 0.00 C+0 HETATM 17 O UNK 0 -9.046 1.150 6.018 0.00 0.00 O+0 HETATM 18 C UNK 0 -8.762 1.762 3.764 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.898 1.579 2.565 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.339 1.641 -0.545 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.803 0.982 -1.524 0.00 0.00 O+0 HETATM 22 N UNK 0 -4.912 2.984 -0.476 0.00 0.00 N+0 HETATM 23 C UNK 0 -4.022 3.630 0.455 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.690 2.926 1.675 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.193 3.116 2.801 0.00 0.00 O+0 HETATM 26 O UNK 0 -2.711 1.909 1.583 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.857 4.389 -0.053 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.727 4.439 -1.537 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.608 4.197 0.706 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.407 5.058 1.679 0.00 0.00 O+0 HETATM 31 N UNK 0 -0.587 3.266 0.587 0.00 0.00 N+0 HETATM 32 C UNK 0 0.103 2.993 -0.709 0.00 0.00 C+0 HETATM 33 C UNK 0 1.464 3.641 -0.712 0.00 0.00 C+0 HETATM 34 C UNK 0 2.058 3.523 -2.148 0.00 0.00 C+0 HETATM 35 C UNK 0 1.203 4.471 -2.963 0.00 0.00 C+0 HETATM 36 N UNK 0 1.447 4.520 -4.372 0.00 0.00 N+0 HETATM 37 C UNK 0 1.172 5.580 -5.061 0.00 0.00 C+0 HETATM 38 N UNK 0 0.628 6.747 -4.485 0.00 0.00 N+0 HETATM 39 N UNK 0 1.389 5.577 -6.455 0.00 0.00 N+0 HETATM 40 C UNK 0 0.209 1.471 -0.637 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.987 0.977 -0.820 0.00 0.00 O+0 HETATM 42 N UNK 0 1.292 0.645 -0.421 0.00 0.00 N+0 HETATM 43 C UNK 0 2.253 0.017 -1.285 0.00 0.00 C+0 HETATM 44 C UNK 0 3.659 0.012 -0.936 0.00 0.00 C+0 HETATM 45 C UNK 0 4.318 0.777 -0.108 0.00 0.00 C+0 HETATM 46 C UNK 0 5.766 0.516 0.029 0.00 0.00 C+0 HETATM 47 C UNK 0 6.378 -0.461 -0.865 0.00 0.00 C+0 HETATM 48 C UNK 0 6.478 1.208 0.895 0.00 0.00 C+0 HETATM 49 C UNK 0 7.957 0.801 0.896 0.00 0.00 C+0 HETATM 50 C UNK 0 8.747 1.184 -0.242 0.00 0.00 C+0 HETATM 51 C UNK 0 7.973 -0.566 1.511 0.00 0.00 C+0 HETATM 52 O UNK 0 9.364 -1.049 1.414 0.00 0.00 O+0 HETATM 53 C UNK 0 7.873 -0.577 3.055 0.00 0.00 C+0 HETATM 54 C UNK 0 9.107 -0.179 3.720 0.00 0.00 C+0 HETATM 55 C UNK 0 9.908 -1.291 4.101 0.00 0.00 C+0 HETATM 56 C UNK 0 11.108 -1.148 4.674 0.00 0.00 C+0 HETATM 57 C UNK 0 11.577 0.133 4.900 0.00 0.00 C+0 HETATM 58 C UNK 0 10.814 1.202 4.538 0.00 0.00 C+0 HETATM 59 C UNK 0 9.569 1.052 3.946 0.00 0.00 C+0 HETATM 60 C UNK 0 1.741 -1.468 -1.282 0.00 0.00 C+0 HETATM 61 C UNK 0 1.782 -2.054 0.089 0.00 0.00 C+0 HETATM 62 C UNK 0 2.386 -2.315 -2.263 0.00 0.00 C+0 HETATM 63 O UNK 0 3.207 -1.778 -3.103 0.00 0.00 O+0 HETATM 64 N UNK 0 2.162 -3.696 -2.350 0.00 0.00 N+0 HETATM 65 C UNK 0 0.945 -4.435 -2.535 0.00 0.00 C+0 HETATM 66 C UNK 0 1.242 -5.632 -3.417 0.00 0.00 C+0 HETATM 67 O UNK 0 2.030 -5.585 -4.382 0.00 0.00 O+0 HETATM 68 O UNK 0 0.600 -6.819 -3.114 0.00 0.00 O+0 HETATM 69 C UNK 0 0.217 -4.891 -1.317 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.991 -5.728 -1.644 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.123 -5.473 -0.684 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.816 -5.238 0.506 0.00 0.00 O+0 HETATM 73 N UNK 0 -3.499 -5.494 -1.060 0.00 0.00 N+0 HETATM 74 C UNK 0 -4.399 -6.326 -0.286 0.00 0.00 C+0 HETATM 75 H UNK 0 -5.129 -6.494 -2.786 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.366 -4.994 -3.780 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.035 -1.569 -1.837 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.169 -1.176 0.080 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.706 -3.808 -0.280 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.190 -3.486 0.738 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.754 -2.709 1.088 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.844 -0.518 -0.448 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.262 1.485 0.362 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.488 -0.550 1.763 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.528 1.106 2.339 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.025 -0.419 1.763 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.395 -1.317 3.630 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.951 -0.394 5.728 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.434 2.221 5.367 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.442 0.258 5.943 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.751 1.341 3.587 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.924 2.880 3.837 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.360 2.026 1.696 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.958 2.196 2.778 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.244 3.672 -1.245 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.817 4.458 0.871 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.994 1.067 1.010 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.168 5.511 0.161 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.637 3.506 -2.072 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.881 5.105 -1.794 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.625 5.032 -1.955 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.232 2.713 1.380 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.459 3.254 -1.554 0.00 0.00 H+0 HETATM 104 H UNK 0 1.304 4.727 -0.540 0.00 0.00 H+0 HETATM 105 H UNK 0 2.143 3.254 0.038 0.00 0.00 H+0 HETATM 106 H UNK 0 1.755 2.509 -2.484 0.00 0.00 H+0 HETATM 107 H UNK 0 3.116 3.732 -2.159 0.00 0.00 H+0 HETATM 108 H UNK 0 0.144 4.320 -2.742 0.00 0.00 H+0 HETATM 109 H UNK 0 1.478 5.508 -2.567 0.00 0.00 H+0 HETATM 110 H UNK 0 0.190 6.706 -3.513 0.00 0.00 H+0 HETATM 111 H UNK 0 0.604 7.661 -4.934 0.00 0.00 H+0 HETATM 112 H UNK 0 0.804 4.972 -7.061 0.00 0.00 H+0 HETATM 113 H UNK 0 2.118 6.154 -6.874 0.00 0.00 H+0 HETATM 114 H UNK 0 1.449 0.334 0.618 0.00 0.00 H+0 HETATM 115 H UNK 0 2.146 0.285 -2.373 0.00 0.00 H+0 HETATM 116 H UNK 0 4.254 -0.796 -1.461 0.00 0.00 H+0 HETATM 117 H UNK 0 3.804 1.543 0.445 0.00 0.00 H+0 HETATM 118 H UNK 0 7.431 -0.603 -0.895 0.00 0.00 H+0 HETATM 119 H UNK 0 5.911 -1.464 -0.620 0.00 0.00 H+0 HETATM 120 H UNK 0 5.993 -0.290 -1.933 0.00 0.00 H+0 HETATM 121 H UNK 0 6.129 1.977 1.544 0.00 0.00 H+0 HETATM 122 H UNK 0 8.336 1.465 1.761 0.00 0.00 H+0 HETATM 123 H UNK 0 9.559 0.460 -0.527 0.00 0.00 H+0 HETATM 124 H UNK 0 9.393 2.134 -0.057 0.00 0.00 H+0 HETATM 125 H UNK 0 8.182 1.541 -1.161 0.00 0.00 H+0 HETATM 126 H UNK 0 7.283 -1.316 1.198 0.00 0.00 H+0 HETATM 127 H UNK 0 9.246 -2.017 1.597 0.00 0.00 H+0 HETATM 128 H UNK 0 7.454 -1.506 3.422 0.00 0.00 H+0 HETATM 129 H UNK 0 7.053 0.201 3.245 0.00 0.00 H+0 HETATM 130 H UNK 0 9.493 -2.292 3.921 0.00 0.00 H+0 HETATM 131 H UNK 0 11.708 -2.010 4.966 0.00 0.00 H+0 HETATM 132 H UNK 0 12.554 0.249 5.359 0.00 0.00 H+0 HETATM 133 H UNK 0 11.165 2.232 4.694 0.00 0.00 H+0 HETATM 134 H UNK 0 9.044 1.987 3.730 0.00 0.00 H+0 HETATM 135 H UNK 0 0.677 -1.309 -1.637 0.00 0.00 H+0 HETATM 136 H UNK 0 2.453 -1.564 0.810 0.00 0.00 H+0 HETATM 137 H UNK 0 2.130 -3.132 0.043 0.00 0.00 H+0 HETATM 138 H UNK 0 0.720 -2.128 0.442 0.00 0.00 H+0 HETATM 139 H UNK 0 3.052 -4.326 -2.293 0.00 0.00 H+0 HETATM 140 H UNK 0 0.265 -3.816 -3.192 0.00 0.00 H+0 HETATM 141 H UNK 0 1.099 -7.597 -2.641 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.180 -4.046 -0.702 0.00 0.00 H+0 HETATM 143 H UNK 0 0.879 -5.462 -0.649 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.311 -5.646 -2.682 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.716 -6.813 -1.411 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.102 -7.377 -0.175 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.505 -5.841 0.707 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.433 -6.364 -0.693 0.00 0.00 H+0 CONECT 1 2 75 76 CONECT 2 1 3 73 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 77 CONECT 6 5 7 8 78 CONECT 7 6 79 80 81 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 82 CONECT 11 10 12 20 83 CONECT 12 11 13 84 85 CONECT 13 12 14 19 86 CONECT 14 13 15 87 CONECT 15 14 16 88 CONECT 16 15 17 18 89 CONECT 17 16 90 CONECT 18 16 19 91 92 CONECT 19 18 13 93 94 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 95 CONECT 23 22 24 27 96 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 97 CONECT 27 23 28 29 98 CONECT 28 27 99 100 101 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 102 CONECT 32 31 33 40 103 CONECT 33 32 34 104 105 CONECT 34 33 35 106 107 CONECT 35 34 36 108 109 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 110 111 CONECT 39 37 112 113 CONECT 40 32 41 42 CONECT 41 40 CONECT 42 40 43 114 CONECT 43 42 44 60 115 CONECT 44 43 45 116 CONECT 45 44 46 117 CONECT 46 45 47 48 CONECT 47 46 118 119 120 CONECT 48 46 49 121 CONECT 49 48 50 51 122 CONECT 50 49 123 124 125 CONECT 51 49 52 53 126 CONECT 52 51 127 CONECT 53 51 54 128 129 CONECT 54 53 55 59 CONECT 55 54 56 130 CONECT 56 55 57 131 CONECT 57 56 58 132 CONECT 58 57 59 133 CONECT 59 58 54 134 CONECT 60 43 61 62 135 CONECT 61 60 136 137 138 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 139 CONECT 65 64 66 69 140 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 141 CONECT 69 65 70 142 143 CONECT 70 69 71 144 145 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 2 CONECT 74 73 146 147 148 CONECT 75 1 CONECT 76 1 CONECT 77 5 CONECT 78 6 CONECT 79 7 CONECT 80 7 CONECT 81 7 CONECT 82 10 CONECT 83 11 CONECT 84 12 CONECT 85 12 CONECT 86 13 CONECT 87 14 CONECT 88 15 CONECT 89 16 CONECT 90 17 CONECT 91 18 CONECT 92 18 CONECT 93 19 CONECT 94 19 CONECT 95 22 CONECT 96 23 CONECT 97 26 CONECT 98 27 CONECT 99 28 CONECT 100 28 CONECT 101 28 CONECT 102 31 CONECT 103 32 CONECT 104 33 CONECT 105 33 CONECT 106 34 CONECT 107 34 CONECT 108 35 CONECT 109 35 CONECT 110 38 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 42 CONECT 115 43 CONECT 116 44 CONECT 117 45 CONECT 118 47 CONECT 119 47 CONECT 120 47 CONECT 121 48 CONECT 122 49 CONECT 123 50 CONECT 124 50 CONECT 125 50 CONECT 126 51 CONECT 127 52 CONECT 128 53 CONECT 129 53 CONECT 130 55 CONECT 131 56 CONECT 132 57 CONECT 133 58 CONECT 134 59 CONECT 135 60 CONECT 136 61 CONECT 137 61 CONECT 138 61 CONECT 139 64 CONECT 140 65 CONECT 141 68 CONECT 142 69 CONECT 143 69 CONECT 144 70 CONECT 145 70 CONECT 146 74 CONECT 147 74 CONECT 148 74 MASTER 0 0 0 0 0 0 0 0 148 0 300 0 END SMILES for NP0008480 ([DMAdda5]MC‐(H4)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(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=C([H])[C@]([H])(O[H])C([H])([H])C1([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])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0008480 ([DMAdda5]MC‐(H4)YR)InChI=1S/C51H74N10O13/c1-27(24-28(2)40(63)26-33-12-9-8-10-13-33)15-20-36-29(3)43(65)58-38(49(71)72)21-22-41(64)61(7)32(6)46(68)55-31(5)45(67)59-39(25-34-16-18-35(62)19-17-34)48(70)60-42(50(73)74)30(4)44(66)57-37(47(69)56-36)14-11-23-54-51(52)53/h8-10,12-13,15-16,18,20,24,28-31,34-40,42,62-63H,6,11,14,17,19,21-23,25-26H2,1-5,7H3,(H,55,68)(H,56,69)(H,57,66)(H,58,65)(H,59,67)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,31+,34-,35-,36-,37-,38+,39-,40-,42+/m0/s1 3D Structure for NP0008480 ([DMAdda5]MC‐(H4)YR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H74N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1035.2100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1034.54368 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C[C@@H]2CC[C@@H](O)C=C2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)[C@@H](O)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H74N10O13/c1-27(24-28(2)40(63)26-33-12-9-8-10-13-33)15-20-36-29(3)43(65)58-38(49(71)72)21-22-41(64)61(7)32(6)46(68)55-31(5)45(67)59-39(25-34-16-18-35(62)19-17-34)48(70)60-42(50(73)74)30(4)44(66)57-37(47(69)56-36)14-11-23-54-51(52)53/h8-10,12-13,15-16,18,20,24,28-31,34-40,42,62-63H,6,11,14,17,19,21-23,25-26H2,1-5,7H3,(H,55,68)(H,56,69)(H,57,66)(H,58,65)(H,59,67)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,31+,34-,35-,36-,37-,38+,39-,40-,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LWTYIWMPGBPRGQ-ZVRPPTPOSA-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 | NPA028709 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684739 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
