Showing NP-Card for Cyanopeptolin D (NP0022820)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:58:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanopeptolin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanopeptolin D is found in Microcystis and Microcystis sp. PCC 7806. Cyanopeptolin D was first documented in 1993 (PMID: 8244882). Based on a literature review very few articles have been published on (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[4-(dimethylamino)butyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022820 (Cyanopeptolin D)
Mrv1652307042108113D
144146 0 0 0 0 999 V2000
11.7309 -3.7829 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8149 -3.6682 -0.3784 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7150 -2.7373 0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9418 -1.3891 -0.6027 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8427 -0.4110 -0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5467 -0.9634 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5351 -1.8056 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 -0.5651 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0533 -1.1117 -0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8889 -2.4484 0.2779 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8607 -2.2819 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -1.1550 2.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7570 -3.3806 2.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8939 -0.2440 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 0.9126 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 -0.7028 -0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 0.0537 -0.3155 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5589 1.5014 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4533 1.7446 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 2.5976 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 2.9134 0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3934 4.3295 0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0268 5.3294 -0.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8626 6.7302 0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5738 7.1315 0.5022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5635 8.5062 1.0082 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1070 9.4444 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 8.8786 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 2.7976 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 3.2520 -2.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4426 2.2057 -1.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 2.5263 -0.4334 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6389 3.0499 -1.4106 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0878 2.0067 -2.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5109 0.7015 -1.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6819 -0.2733 -2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 0.8340 -0.2438 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 1.2151 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 0.8239 1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 0.5748 0.4151 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6626 1.5561 -0.0670 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0553 1.5733 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6267 2.8491 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9637 0.4920 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9680 -0.8520 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1195 -1.1525 0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 -1.9699 -0.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8435 -2.7232 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 -2.4060 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1466 -3.4549 1.5306 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8230 -4.6659 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -5.7058 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -6.8280 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 -6.9461 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 -5.9045 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -4.7851 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -2.8123 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -3.3732 -1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -2.6742 -0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6554 -2.9922 0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6007 -3.6850 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4540 -4.0118 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -4.9906 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 -1.7333 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -1.6801 2.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -0.7655 0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 -0.3995 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1603 0.4701 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9628 -4.8129 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6998 -3.5360 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4625 -3.0314 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7901 -3.2147 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6750 -4.6601 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7159 -3.1480 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8196 -2.6167 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9411 -1.0094 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8599 -1.5776 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9284 -0.2932 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0718 0.5610 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3343 0.1287 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1785 -1.4302 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0275 -2.9614 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8311 -3.0248 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8887 -4.3160 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 -1.6792 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -0.3347 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 3.3225 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 2.2543 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 4.6130 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 4.4302 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 5.1538 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 5.3498 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 6.8999 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 7.4149 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 6.5196 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 7.1427 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 10.4171 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 9.6020 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 9.1377 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6096 8.5410 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 9.9591 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 8.4071 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 1.4368 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 3.2085 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 3.8166 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 3.6228 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 2.4344 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2803 1.8710 -3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5010 0.4496 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 -0.7401 -3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6361 0.8041 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2552 2.5996 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6950 1.6660 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2839 1.8020 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0946 3.7163 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3950 2.7049 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7199 2.8566 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8548 0.9601 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4763 -0.0822 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4752 -0.1030 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9758 -2.7334 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6538 -2.2919 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 -3.7721 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 -1.5607 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -3.6851 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 -2.9172 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 -5.6257 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3073 -7.6561 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7549 -7.8255 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9966 -5.9655 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8009 -3.9859 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 -2.2925 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1345 -3.7289 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1036 -3.1147 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 -3.9024 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 -5.0262 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 -3.3028 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 -4.8504 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 -5.6986 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 -5.4829 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 -1.3669 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6226 1.4210 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1961 0.6757 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -0.1125 2.9258 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 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 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 1 0 0 0 0
26 28 1 0 0 0 0
21 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
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
49 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
60 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 17 1 0 0 0 0
38 32 1 0 0 0 0
56 51 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
2 72 1 0 0 0 0
2 73 1 0 0 0 0
3 74 1 0 0 0 0
3 75 1 0 0 0 0
4 76 1 0 0 0 0
4 77 1 0 0 0 0
5 78 1 0 0 0 0
5 79 1 0 0 0 0
8 80 1 0 0 0 0
9 81 1 6 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
13 84 1 0 0 0 0
16 85 1 0 0 0 0
17 86 1 6 0 0 0
20 87 1 0 0 0 0
21 88 1 1 0 0 0
22 89 1 0 0 0 0
22 90 1 0 0 0 0
23 91 1 0 0 0 0
23 92 1 0 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
25 95 1 0 0 0 0
25 96 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
28100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
31103 1 0 0 0 0
32104 1 1 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 1 0 0 0
36110 1 0 0 0 0
40111 1 1 0 0 0
41112 1 0 0 0 0
41113 1 0 0 0 0
42114 1 1 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
43117 1 0 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
48121 1 0 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 1 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
52127 1 0 0 0 0
53128 1 0 0 0 0
54129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
59132 1 0 0 0 0
60133 1 1 0 0 0
61134 1 6 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
67141 1 1 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
M END
3D MOL for NP0022820 (Cyanopeptolin D)
RDKit 3D
144146 0 0 0 0 0 0 0 0999 V2000
11.7309 -3.7829 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8149 -3.6682 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7150 -2.7373 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9418 -1.3891 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8427 -0.4110 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5467 -0.9634 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5351 -1.8056 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 -0.5651 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0533 -1.1117 -0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8889 -2.4484 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 -2.2819 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -1.1550 2.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7570 -3.3806 2.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8939 -0.2440 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 0.9126 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 -0.7028 -0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 0.0537 -0.3155 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5589 1.5014 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4533 1.7446 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 2.5976 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 2.9134 0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3934 4.3295 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 5.3294 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8626 6.7302 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 7.1315 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 8.5062 1.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 9.4444 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 8.8786 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 2.7976 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 3.2520 -2.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4426 2.2057 -1.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 2.5263 -0.4334 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6389 3.0499 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 2.0067 -2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 0.7015 -1.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6819 -0.2733 -2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 0.8340 -0.2438 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 1.2151 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 0.8239 1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 0.5748 0.4151 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6626 1.5561 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0553 1.5733 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6267 2.8491 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9637 0.4920 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9680 -0.8520 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1195 -1.1525 0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 -1.9699 -0.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8435 -2.7232 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 -2.4060 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1466 -3.4549 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8230 -4.6659 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -5.7058 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -6.8280 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 -6.9461 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 -5.9045 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -4.7851 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -2.8123 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -3.3732 -1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -2.6742 -0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6554 -2.9922 0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6007 -3.6850 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4540 -4.0118 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -4.9906 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 -1.7333 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -1.6801 2.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -0.7655 0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 -0.3995 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1603 0.4701 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9628 -4.8129 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 9 1 0
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11 13 1 0
9 14 1 0
14 15 2 0
14 16 1 0
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21 29 1 0
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29 31 1 0
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32 33 1 0
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34 35 1 0
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38 32 1 0
56 51 1 0
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28100 1 0
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31103 1 0
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35109 1 1
36110 1 0
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68143 1 0
68144 1 0
M END
3D SDF for NP0022820 (Cyanopeptolin D)
Mrv1652307042108113D
144146 0 0 0 0 999 V2000
11.7309 -3.7829 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8149 -3.6682 -0.3784 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7150 -2.7373 0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9418 -1.3891 -0.6027 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8427 -0.4110 -0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5467 -0.9634 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5351 -1.8056 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 -0.5651 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0533 -1.1117 -0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8889 -2.4484 0.2779 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8607 -2.2819 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -1.1550 2.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7570 -3.3806 2.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8939 -0.2440 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 0.9126 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 -0.7028 -0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 0.0537 -0.3155 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5589 1.5014 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4533 1.7446 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 2.5976 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 2.9134 0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3934 4.3295 0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0268 5.3294 -0.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8626 6.7302 0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5738 7.1315 0.5022 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3522 3.2520 -2.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0553 1.5733 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.9680 -0.8520 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1195 -1.1525 0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8435 -2.7232 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 -2.4060 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1265 -5.7058 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2017 -6.9461 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6554 -2.9922 0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6007 -3.6850 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4540 -4.0118 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -4.9906 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 -1.7333 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4887 -0.7655 0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 -0.3995 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1603 0.4701 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9628 -4.8129 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6998 -3.5360 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4625 -3.0314 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7901 -3.2147 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6750 -4.6601 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7159 -3.1480 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0718 0.5610 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5039 -1.6792 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -0.3347 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 3.3225 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 2.2543 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 4.6130 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 4.4302 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 5.1538 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 5.3498 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 6.8999 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 7.4149 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5907 10.4171 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 9.6020 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 9.1377 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6096 8.5410 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6122 1.4368 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 3.2085 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 3.8166 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7765 -0.1125 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
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31103 1 0 0 0 0
32104 1 1 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 1 0 0 0
36110 1 0 0 0 0
40111 1 1 0 0 0
41112 1 0 0 0 0
41113 1 0 0 0 0
42114 1 1 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
43117 1 0 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
48121 1 0 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 1 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
52127 1 0 0 0 0
53128 1 0 0 0 0
54129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
59132 1 0 0 0 0
60133 1 1 0 0 0
61134 1 6 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
67141 1 1 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022820
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H76N8O12/c1-10-11-13-21-37(57)49-34(27-39(59)60)43(62)53-41-30(6)68-48(67)40(29(4)5)52-44(63)35(26-31-18-14-12-15-19-31)55(9)47(66)36(25-28(2)3)56-38(58)23-22-33(46(56)65)51-42(61)32(50-45(41)64)20-16-17-24-54(7)8/h12,14-15,18-19,28-30,32-36,38,40-41,58H,10-11,13,16-17,20-27H2,1-9H3,(H,49,57)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)/t30-,32+,33+,34+,35+,36+,38-,40+,41+/m1/s1
> <INCHI_KEY>
DXELFTOXIMDPAT-HWSHAAQKSA-N
> <FORMULA>
C48H76N8O12
> <MOLECULAR_WEIGHT>
957.18
> <EXACT_MASS>
956.558269919
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
103.94911891793927
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
-0.898795892057317
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.483103119030325
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.66436021087812
> <JCHEM_PKA_STRONGEST_BASIC>
9.77991971047374
> <JCHEM_POLAR_SURFACE_AREA>
273.19
> <JCHEM_REFRACTIVITY>
249.05690000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[4-(dimethylamino)butyl]-21-hydroxy-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022820 (Cyanopeptolin D)
RDKit 3D
144146 0 0 0 0 0 0 0 0999 V2000
11.7309 -3.7829 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8149 -3.6682 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7150 -2.7373 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9418 -1.3891 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8427 -0.4110 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5467 -0.9634 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5351 -1.8056 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 -0.5651 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0533 -1.1117 -0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8889 -2.4484 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 -2.2819 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -1.1550 2.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7570 -3.3806 2.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8939 -0.2440 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 0.9126 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 -0.7028 -0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 0.0537 -0.3155 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5589 1.5014 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4533 1.7446 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 2.5976 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 2.9134 0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3934 4.3295 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 5.3294 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8626 6.7302 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 7.1315 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 8.5062 1.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 9.4444 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 8.8786 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 2.7976 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 3.2520 -2.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4426 2.2057 -1.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 2.5263 -0.4334 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6389 3.0499 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 2.0067 -2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 0.7015 -1.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6819 -0.2733 -2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 0.8340 -0.2438 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 1.2151 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 0.8239 1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 0.5748 0.4151 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6626 1.5561 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0553 1.5733 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6267 2.8491 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9637 0.4920 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9680 -0.8520 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1195 -1.1525 0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 -1.9699 -0.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8435 -2.7232 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 -2.4060 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1466 -3.4549 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8230 -4.6659 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -5.7058 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -6.8280 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 -6.9461 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 -5.9045 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -4.7851 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -2.8123 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -3.3732 -1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -2.6742 -0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6554 -2.9922 0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6007 -3.6850 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4540 -4.0118 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -4.9906 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 -1.7333 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -1.6801 2.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -0.7655 0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 -0.3995 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1603 0.4701 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9628 -4.8129 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6998 -3.5360 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4625 -3.0314 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7901 -3.2147 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6750 -4.6601 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7159 -3.1480 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8196 -2.6167 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9411 -1.0094 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8599 -1.5776 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9284 -0.2932 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0718 0.5610 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3343 0.1287 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1785 -1.4302 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0275 -2.9614 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8311 -3.0248 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8887 -4.3160 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 -1.6792 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -0.3347 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 3.3225 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 2.2543 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 4.6130 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 4.4302 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 5.1538 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 5.3498 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 6.8999 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 7.4149 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 6.5196 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 7.1427 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 10.4171 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 9.6020 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 9.1377 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6096 8.5410 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 9.9591 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 8.4071 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 1.4368 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 3.2085 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 3.8166 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 3.6228 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 2.4344 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2803 1.8710 -3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5010 0.4496 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 -0.7401 -3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6361 0.8041 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2552 2.5996 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6950 1.6660 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2839 1.8020 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0946 3.7163 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3950 2.7049 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7199 2.8566 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8548 0.9601 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4763 -0.0822 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4752 -0.1030 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9758 -2.7334 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6538 -2.2919 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 -3.7721 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 -1.5607 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -3.6851 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 -2.9172 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 -5.6257 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3073 -7.6561 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7549 -7.8255 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9966 -5.9655 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8009 -3.9859 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 -2.2925 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1345 -3.7289 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1036 -3.1147 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 -3.9024 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 -5.0262 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 -3.3028 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 -4.8504 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 -5.6986 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 -5.4829 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 -1.3669 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6226 1.4210 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1961 0.6757 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -0.1125 2.9258 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 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
9 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
21 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
35 37 1 0
37 38 1 0
38 39 2 0
37 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
40 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
49 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
60 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
67 17 1 0
38 32 1 0
56 51 1 0
1 69 1 0
1 70 1 0
1 71 1 0
2 72 1 0
2 73 1 0
3 74 1 0
3 75 1 0
4 76 1 0
4 77 1 0
5 78 1 0
5 79 1 0
8 80 1 0
9 81 1 6
10 82 1 0
10 83 1 0
13 84 1 0
16 85 1 0
17 86 1 6
20 87 1 0
21 88 1 1
22 89 1 0
22 90 1 0
23 91 1 0
23 92 1 0
24 93 1 0
24 94 1 0
25 95 1 0
25 96 1 0
27 97 1 0
27 98 1 0
27 99 1 0
28100 1 0
28101 1 0
28102 1 0
31103 1 0
32104 1 1
33105 1 0
33106 1 0
34107 1 0
34108 1 0
35109 1 1
36110 1 0
40111 1 1
41112 1 0
41113 1 0
42114 1 1
43115 1 0
43116 1 0
43117 1 0
44118 1 0
44119 1 0
44120 1 0
48121 1 0
48122 1 0
48123 1 0
49124 1 1
50125 1 0
50126 1 0
52127 1 0
53128 1 0
54129 1 0
55130 1 0
56131 1 0
59132 1 0
60133 1 1
61134 1 6
62135 1 0
62136 1 0
62137 1 0
63138 1 0
63139 1 0
63140 1 0
67141 1 1
68142 1 0
68143 1 0
68144 1 0
M END
PDB for NP0022820 (Cyanopeptolin D)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 11.731 -3.783 -1.890 0.00 0.00 C+0 HETATM 2 C UNK 0 11.815 -3.668 -0.378 0.00 0.00 C+0 HETATM 3 C UNK 0 10.715 -2.737 0.077 0.00 0.00 C+0 HETATM 4 C UNK 0 10.942 -1.389 -0.603 0.00 0.00 C+0 HETATM 5 C UNK 0 9.843 -0.411 -0.168 0.00 0.00 C+0 HETATM 6 C UNK 0 8.547 -0.963 -0.620 0.00 0.00 C+0 HETATM 7 O UNK 0 8.535 -1.806 -1.542 0.00 0.00 O+0 HETATM 8 N UNK 0 7.304 -0.565 -0.024 0.00 0.00 N+0 HETATM 9 C UNK 0 6.053 -1.112 -0.464 0.00 0.00 C+0 HETATM 10 C UNK 0 5.889 -2.448 0.278 0.00 0.00 C+0 HETATM 11 C UNK 0 5.861 -2.282 1.735 0.00 0.00 C+0 HETATM 12 O UNK 0 5.928 -1.155 2.314 0.00 0.00 O+0 HETATM 13 O UNK 0 5.757 -3.381 2.579 0.00 0.00 O+0 HETATM 14 C UNK 0 4.894 -0.244 -0.225 0.00 0.00 C+0 HETATM 15 O UNK 0 5.164 0.913 0.255 0.00 0.00 O+0 HETATM 16 N UNK 0 3.601 -0.703 -0.515 0.00 0.00 N+0 HETATM 17 C UNK 0 2.363 0.054 -0.316 0.00 0.00 C+0 HETATM 18 C UNK 0 2.559 1.501 -0.528 0.00 0.00 C+0 HETATM 19 O UNK 0 3.453 1.745 -1.432 0.00 0.00 O+0 HETATM 20 N UNK 0 1.960 2.598 0.064 0.00 0.00 N+0 HETATM 21 C UNK 0 0.544 2.913 0.188 0.00 0.00 C+0 HETATM 22 C UNK 0 0.393 4.330 0.708 0.00 0.00 C+0 HETATM 23 C UNK 0 1.027 5.329 -0.229 0.00 0.00 C+0 HETATM 24 C UNK 0 0.863 6.730 0.318 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.574 7.131 0.502 0.00 0.00 C+0 HETATM 26 N UNK 0 -0.564 8.506 1.008 0.00 0.00 N+0 HETATM 27 C UNK 0 -0.107 9.444 0.029 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.895 8.879 1.431 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.175 2.798 -1.072 0.00 0.00 C+0 HETATM 30 O UNK 0 0.352 3.252 -2.147 0.00 0.00 O+0 HETATM 31 N UNK 0 -1.443 2.206 -1.203 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.621 2.526 -0.433 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.639 3.050 -1.411 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.088 2.007 -2.374 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.511 0.702 -1.730 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.682 -0.273 -2.266 0.00 0.00 O+0 HETATM 37 N UNK 0 -4.368 0.834 -0.244 0.00 0.00 N+0 HETATM 38 C UNK 0 -3.120 1.215 0.213 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.238 0.824 1.007 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.644 0.575 0.415 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.663 1.556 -0.067 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.055 1.573 0.374 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.627 2.849 -0.374 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.964 0.492 -0.208 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.968 -0.852 0.413 0.00 0.00 C+0 HETATM 46 O UNK 0 -7.120 -1.153 0.961 0.00 0.00 O+0 HETATM 47 N UNK 0 -5.220 -1.970 -0.089 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.843 -2.723 -1.155 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.930 -2.406 0.439 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.147 -3.455 1.531 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.823 -4.666 1.095 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.127 -5.706 0.529 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.829 -6.828 0.150 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.202 -6.946 0.318 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.910 -5.904 0.887 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.194 -4.785 1.262 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.958 -2.812 -0.582 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.378 -3.373 -1.671 0.00 0.00 O+0 HETATM 59 N UNK 0 -1.551 -2.674 -0.551 0.00 0.00 N+0 HETATM 60 C UNK 0 -0.655 -2.992 0.537 0.00 0.00 C+0 HETATM 61 C UNK 0 0.601 -3.685 0.037 0.00 0.00 C+0 HETATM 62 C UNK 0 1.454 -4.012 1.215 0.00 0.00 C+0 HETATM 63 C UNK 0 0.162 -4.991 -0.587 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.328 -1.733 1.306 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.955 -1.680 2.425 0.00 0.00 O+0 HETATM 66 O UNK 0 0.489 -0.766 0.926 0.00 0.00 O+0 HETATM 67 C UNK 0 1.810 -0.400 0.985 0.00 0.00 C+0 HETATM 68 C UNK 0 2.160 0.470 2.173 0.00 0.00 C+0 HETATM 69 H UNK 0 11.963 -4.813 -2.248 0.00 0.00 H+0 HETATM 70 H UNK 0 10.700 -3.536 -2.190 0.00 0.00 H+0 HETATM 71 H UNK 0 12.463 -3.031 -2.295 0.00 0.00 H+0 HETATM 72 H UNK 0 12.790 -3.215 -0.085 0.00 0.00 H+0 HETATM 73 H UNK 0 11.675 -4.660 0.122 0.00 0.00 H+0 HETATM 74 H UNK 0 9.716 -3.148 -0.124 0.00 0.00 H+0 HETATM 75 H UNK 0 10.820 -2.617 1.188 0.00 0.00 H+0 HETATM 76 H UNK 0 11.941 -1.009 -0.355 0.00 0.00 H+0 HETATM 77 H UNK 0 10.860 -1.578 -1.687 0.00 0.00 H+0 HETATM 78 H UNK 0 9.928 -0.293 0.915 0.00 0.00 H+0 HETATM 79 H UNK 0 10.072 0.561 -0.689 0.00 0.00 H+0 HETATM 80 H UNK 0 7.334 0.129 0.736 0.00 0.00 H+0 HETATM 81 H UNK 0 6.178 -1.430 -1.533 0.00 0.00 H+0 HETATM 82 H UNK 0 5.027 -2.961 -0.161 0.00 0.00 H+0 HETATM 83 H UNK 0 6.831 -3.025 0.051 0.00 0.00 H+0 HETATM 84 H UNK 0 5.889 -4.316 2.155 0.00 0.00 H+0 HETATM 85 H UNK 0 3.504 -1.679 -0.911 0.00 0.00 H+0 HETATM 86 H UNK 0 1.677 -0.335 -1.141 0.00 0.00 H+0 HETATM 87 H UNK 0 2.607 3.322 0.488 0.00 0.00 H+0 HETATM 88 H UNK 0 0.164 2.254 0.994 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.642 4.613 0.874 0.00 0.00 H+0 HETATM 90 H UNK 0 0.983 4.430 1.674 0.00 0.00 H+0 HETATM 91 H UNK 0 2.122 5.154 -0.343 0.00 0.00 H+0 HETATM 92 H UNK 0 0.505 5.350 -1.220 0.00 0.00 H+0 HETATM 93 H UNK 0 1.436 6.900 1.239 0.00 0.00 H+0 HETATM 94 H UNK 0 1.268 7.415 -0.485 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.110 6.520 1.266 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.123 7.143 -0.446 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.591 10.417 0.239 0.00 0.00 H+0 HETATM 98 H UNK 0 0.987 9.602 0.052 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.434 9.138 -0.997 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.610 8.541 0.648 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.005 9.959 1.554 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.126 8.407 2.410 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.612 1.437 -1.939 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.472 3.208 0.398 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.067 3.817 -2.025 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.442 3.623 -0.947 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.940 2.434 -2.965 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.280 1.871 -3.131 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.501 0.450 -2.063 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.047 -0.740 -3.029 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.636 0.804 1.532 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.255 2.600 0.216 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.695 1.666 -1.185 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.284 1.802 1.415 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.095 3.716 0.007 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.395 2.705 -1.448 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.720 2.857 -0.267 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.855 0.960 -0.757 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.476 -0.082 -1.015 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.475 -0.103 0.569 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.976 -2.733 -1.071 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.654 -2.292 -2.178 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.520 -3.772 -1.246 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.451 -1.561 1.025 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.239 -3.685 2.079 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.804 -2.917 2.277 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.046 -5.626 0.393 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.307 -7.656 -0.295 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.755 -7.825 0.019 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.997 -5.965 1.031 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.801 -3.986 1.710 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.040 -2.293 -1.415 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.135 -3.729 1.194 0.00 0.00 H+0 HETATM 134 H UNK 0 1.104 -3.115 -0.748 0.00 0.00 H+0 HETATM 135 H UNK 0 2.531 -3.902 0.967 0.00 0.00 H+0 HETATM 136 H UNK 0 1.287 -5.026 1.630 0.00 0.00 H+0 HETATM 137 H UNK 0 1.286 -3.303 2.078 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.528 -4.850 -1.443 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.211 -5.699 0.164 0.00 0.00 H+0 HETATM 140 H UNK 0 1.076 -5.483 -1.030 0.00 0.00 H+0 HETATM 141 H UNK 0 2.378 -1.367 1.214 0.00 0.00 H+0 HETATM 142 H UNK 0 2.623 1.421 1.949 0.00 0.00 H+0 HETATM 143 H UNK 0 1.196 0.676 2.715 0.00 0.00 H+0 HETATM 144 H UNK 0 2.777 -0.113 2.926 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 1 3 72 73 CONECT 3 2 4 74 75 CONECT 4 3 5 76 77 CONECT 5 4 6 78 79 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 80 CONECT 9 8 10 14 81 CONECT 10 9 11 82 83 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 84 CONECT 14 9 15 16 CONECT 15 14 CONECT 16 14 17 85 CONECT 17 16 18 67 86 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 87 CONECT 21 20 22 29 88 CONECT 22 21 23 89 90 CONECT 23 22 24 91 92 CONECT 24 23 25 93 94 CONECT 25 24 26 95 96 CONECT 26 25 27 28 CONECT 27 26 97 98 99 CONECT 28 26 100 101 102 CONECT 29 21 30 31 CONECT 30 29 CONECT 31 29 32 103 CONECT 32 31 33 38 104 CONECT 33 32 34 105 106 CONECT 34 33 35 107 108 CONECT 35 34 36 37 109 CONECT 36 35 110 CONECT 37 35 38 40 CONECT 38 37 39 32 CONECT 39 38 CONECT 40 37 41 45 111 CONECT 41 40 42 112 113 CONECT 42 41 43 44 114 CONECT 43 42 115 116 117 CONECT 44 42 118 119 120 CONECT 45 40 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 121 122 123 CONECT 49 47 50 57 124 CONECT 50 49 51 125 126 CONECT 51 50 52 56 CONECT 52 51 53 127 CONECT 53 52 54 128 CONECT 54 53 55 129 CONECT 55 54 56 130 CONECT 56 55 51 131 CONECT 57 49 58 59 CONECT 58 57 CONECT 59 57 60 132 CONECT 60 59 61 64 133 CONECT 61 60 62 63 134 CONECT 62 61 135 136 137 CONECT 63 61 138 139 140 CONECT 64 60 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 17 141 CONECT 68 67 142 143 144 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 2 CONECT 73 2 CONECT 74 3 CONECT 75 3 CONECT 76 4 CONECT 77 4 CONECT 78 5 CONECT 79 5 CONECT 80 8 CONECT 81 9 CONECT 82 10 CONECT 83 10 CONECT 84 13 CONECT 85 16 CONECT 86 17 CONECT 87 20 CONECT 88 21 CONECT 89 22 CONECT 90 22 CONECT 91 23 CONECT 92 23 CONECT 93 24 CONECT 94 24 CONECT 95 25 CONECT 96 25 CONECT 97 27 CONECT 98 27 CONECT 99 27 CONECT 100 28 CONECT 101 28 CONECT 102 28 CONECT 103 31 CONECT 104 32 CONECT 105 33 CONECT 106 33 CONECT 107 34 CONECT 108 34 CONECT 109 35 CONECT 110 36 CONECT 111 40 CONECT 112 41 CONECT 113 41 CONECT 114 42 CONECT 115 43 CONECT 116 43 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 44 CONECT 121 48 CONECT 122 48 CONECT 123 48 CONECT 124 49 CONECT 125 50 CONECT 126 50 CONECT 127 52 CONECT 128 53 CONECT 129 54 CONECT 130 55 CONECT 131 56 CONECT 132 59 CONECT 133 60 CONECT 134 61 CONECT 135 62 CONECT 136 62 CONECT 137 62 CONECT 138 63 CONECT 139 63 CONECT 140 63 CONECT 141 67 CONECT 142 68 CONECT 143 68 CONECT 144 68 MASTER 0 0 0 0 0 0 0 0 144 0 292 0 END SMILES for NP0022820 (Cyanopeptolin D)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022820 (Cyanopeptolin D)InChI=1S/C48H76N8O12/c1-10-11-13-21-37(57)49-34(27-39(59)60)43(62)53-41-30(6)68-48(67)40(29(4)5)52-44(63)35(26-31-18-14-12-15-19-31)55(9)47(66)36(25-28(2)3)56-38(58)23-22-33(46(56)65)51-42(61)32(50-45(41)64)20-16-17-24-54(7)8/h12,14-15,18-19,28-30,32-36,38,40-41,58H,10-11,13,16-17,20-27H2,1-9H3,(H,49,57)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)/t30-,32+,33+,34+,35+,36+,38-,40+,41+/m1/s1 3D Structure for NP0022820 (Cyanopeptolin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H76N8O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 957.1800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 956.55827 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[4-(dimethylamino)butyl]-21-hydroxy-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCCN(C)C)NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H76N8O12/c1-10-11-13-21-37(57)49-34(27-39(59)60)43(62)53-41-30(6)68-48(67)40(29(4)5)52-44(63)35(26-31-18-14-12-15-19-31)55(9)47(66)36(25-28(2)3)56-38(58)23-22-33(46(56)65)51-42(61)32(50-45(41)64)20-16-17-24-54(7)8/h12,14-15,18-19,28-30,32-36,38,40-41,58H,10-11,13,16-17,20-27H2,1-9H3,(H,49,57)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)/t30-,32+,33+,34+,35+,36+,38-,40+,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DXELFTOXIMDPAT-HWSHAAQKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010386 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437493 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 133568288 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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