Showing NP-Card for Cyanopeptolin 1014 (NP0006132)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:11:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006132 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanopeptolin 1014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanopeptolin 1014 is found in Microcystis sp. Based on a literature review very few articles have been published on Cyanopeptolin 1014. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006132 (Cyanopeptolin 1014)
Mrv1652307012119033D
150152 0 0 0 0 999 V2000
13.3319 -2.6437 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2492 -2.0260 0.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8911 -2.6823 0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3764 -2.6119 1.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1050 -1.2878 2.4664 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0793 -0.4288 1.8017 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7486 -1.1450 1.7381 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6419 -0.3814 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6512 0.9071 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5214 -0.9370 0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3683 -0.2872 0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6572 -0.9069 -1.5146 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8258 -0.3706 -2.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1815 -0.6109 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9095 0.4105 -1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6817 -1.8592 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 0.3260 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 1.3932 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 -0.2179 -0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 0.4931 -0.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0345 1.8479 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 1.9435 -2.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 3.0107 -0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 3.4394 0.7451 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2655 4.9406 0.8192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2411 5.6516 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2258 7.1487 0.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6990 7.9108 -1.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 9.0513 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 9.8060 -0.8425 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 9.6424 -2.6403 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 2.6994 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 2.1188 2.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0580 2.4246 0.7282 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 2.8727 -0.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6750 3.9950 0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6322 4.3680 -1.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5729 3.2603 -1.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7710 3.1149 -2.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 1.9642 -0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 1.7870 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9903 0.9008 -1.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1136 1.1913 -0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0340 1.3319 1.3271 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0398 0.7707 2.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2293 -0.7082 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4138 1.3984 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 -0.0319 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7317 -0.0447 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 -1.2628 -1.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7640 -1.5926 -2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3718 -2.3333 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4991 -3.4156 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1286 -4.5471 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3432 -4.4250 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 -5.4986 2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5226 -6.6874 2.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 -7.7447 3.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 -6.8096 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -5.7316 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2153 -3.0869 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2582 -3.3314 -2.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 -3.5900 -0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -2.9856 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6984 -3.8245 -0.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6544 -3.9184 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -5.2036 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -1.5375 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3682 -0.8435 0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9567 -1.1677 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -0.3793 -1.5547 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9452 -1.1040 -2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8792 -1.9085 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9423 -3.4196 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0563 -3.1917 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9933 -3.7352 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1308 -3.1155 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4359 -3.2485 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7809 -1.4660 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0505 -0.6895 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9302 0.4776 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4050 -0.1023 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8582 -2.0895 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5526 -1.5099 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 -2.0167 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 0.7727 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 -1.9959 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7265 -0.7995 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 0.7798 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 -0.6651 -3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5294 -2.1154 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -1.0636 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 0.6699 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 3.6848 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 3.2923 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4690 5.1754 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 5.4427 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 5.4419 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 5.6426 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8313 7.4375 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 7.3038 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 9.6252 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 10.5775 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 10.3008 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 9.4055 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 1.7492 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 3.1791 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 4.8519 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 3.5685 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0593 4.6917 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1586 5.3039 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5577 3.5006 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4619 3.8738 -3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0707 1.8790 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 1.0988 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0710 2.4590 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 0.9960 3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0365 -0.9542 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2973 -1.1952 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4192 -1.1177 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5942 1.8306 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1547 0.5775 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6510 2.1118 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4249 -0.9166 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1753 -2.5908 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 -1.3733 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 -2.0570 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4592 -2.9526 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 -3.8406 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7362 -3.5073 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 -5.4327 3.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9392 -8.4408 3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9067 -7.7277 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4448 -5.8236 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 -4.6655 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 -3.1146 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 -3.3784 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 -3.9061 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 -3.0992 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -4.9025 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 -5.2516 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 -5.6985 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 -5.8711 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 0.3700 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -1.5961 -3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5625 -1.8408 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -0.3797 -2.9877 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 1 0 0 0 0
7 8 1 0 0 0 0
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
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11 17 1 0 0 0 0
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45 46 1 0 0 0 0
45 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 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
57 59 1 0 0 0 0
59 60 2 0 0 0 0
52 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
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65 66 1 0 0 0 0
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64 68 1 0 0 0 0
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68 70 1 0 0 0 0
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71 72 1 0 0 0 0
71 20 1 0 0 0 0
41 35 1 0 0 0 0
60 54 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
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3 78 1 0 0 0 0
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4 80 1 0 0 0 0
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10 88 1 0 0 0 0
11 89 1 0 0 0 0
12 90 1 0 0 0 0
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13 92 1 0 0 0 0
13 93 1 0 0 0 0
16 94 1 0 0 0 0
19 95 1 0 0 0 0
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M END
3D MOL for NP0006132 (Cyanopeptolin 1014)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
13.3319 -2.6437 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2492 -2.0260 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8911 -2.6823 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3764 -2.6119 1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1050 -1.2878 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0793 -0.4288 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7486 -1.1450 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 -0.3814 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6512 0.9071 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5214 -0.9370 0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3683 -0.2872 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 -0.9069 -1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8258 -0.3706 -2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1815 -0.6109 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9095 0.4105 -1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6817 -1.8592 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 0.3260 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 1.3932 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 -0.2179 -0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 0.4931 -0.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0345 1.8479 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 1.9435 -2.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 3.0107 -0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 3.4394 0.7451 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2655 4.9406 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 5.6516 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 7.1487 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 7.9108 -1.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 9.0513 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 9.8060 -0.8425 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 9.6424 -2.6403 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 2.6994 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 2.1188 2.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0580 2.4246 0.7282 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 2.8727 -0.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6750 3.9950 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5729 3.2603 -1.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9903 0.9008 -1.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1136 1.1913 -0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0340 1.3319 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0398 0.7707 2.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2293 -0.7082 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4138 1.3984 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 -0.0319 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7317 -0.0447 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 -1.2628 -1.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7640 -1.5926 -2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3718 -2.3333 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4991 -3.4156 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 -4.5471 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3432 -4.4250 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 -5.4986 2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5226 -6.6874 2.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 -7.7447 3.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 -6.8096 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -5.7316 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2582 -3.3314 -2.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8838 -2.9856 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0006132 (Cyanopeptolin 1014)
Mrv1652307012119033D
150152 0 0 0 0 999 V2000
13.3319 -2.6437 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.8792 -1.9085 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
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52 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
57 59 1 0 0 0 0
59 60 2 0 0 0 0
52 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 20 1 0 0 0 0
41 35 1 0 0 0 0
60 54 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 0 0 0 0
6 85 1 0 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
10 88 1 0 0 0 0
11 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
16 94 1 0 0 0 0
19 95 1 0 0 0 0
20 96 1 1 0 0 0
23 97 1 0 0 0 0
24 98 1 1 0 0 0
25 99 1 0 0 0 0
25100 1 0 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
27103 1 0 0 0 0
27104 1 0 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
31107 1 0 0 0 0
31108 1 0 0 0 0
34109 1 0 0 0 0
35110 1 6 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 0 0 0 0
37114 1 0 0 0 0
38115 1 1 0 0 0
39116 1 0 0 0 0
43117 1 6 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 1 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
47124 1 0 0 0 0
47125 1 0 0 0 0
47126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 1 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
58135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 0 0 0 0
63138 1 0 0 0 0
64139 1 1 0 0 0
65140 1 1 0 0 0
66141 1 0 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
67144 1 0 0 0 0
67145 1 0 0 0 0
67146 1 0 0 0 0
71147 1 6 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006132
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])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(O[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])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H78N10O13/c1-8-9-10-11-12-15-37(61)53-33(21-23-39(63)64)43(66)57-41-29(6)72-48(71)40(28(4)5)56-44(67)35(26-30-16-18-31(60)19-17-30)58(7)47(70)36(25-27(2)3)59-38(62)22-20-34(46(59)69)55-42(65)32(54-45(41)68)14-13-24-52-49(50)51/h16-19,27-29,32-36,38,40-41,60,62H,8-15,20-26H2,1-7H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52)/t29-,32+,33+,34-,35+,36-,38-,40+,41-/m1/s1
> <INCHI_KEY>
XROOLCIJEAHFKQ-UHFFFAOYSA-N
> <FORMULA>
C49H78N10O13
> <MOLECULAR_WEIGHT>
1015.22
> <EXACT_MASS>
1014.574982612
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
109.65125530084795
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{[(5S,8S,11R,12R,18R,21R)-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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}-4-octanamidobutanoic acid
> <ALOGPS_LOGP>
1.43
> <JCHEM_LOGP>
-0.587568579450887
> <ALOGPS_LOGS>
-4.45
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.477967217083641
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.79311970945869
> <JCHEM_PKA_STRONGEST_BASIC>
10.74131015559965
> <JCHEM_POLAR_SURFACE_AREA>
354.58
> <JCHEM_REFRACTIVITY>
260.7463000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{[(5S,8S,11R,12R,18R,21R)-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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}-4-octanamidobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006132 (Cyanopeptolin 1014)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
13.3319 -2.6437 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2492 -2.0260 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8911 -2.6823 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3764 -2.6119 1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1050 -1.2878 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0793 -0.4288 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7486 -1.1450 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 -0.3814 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6512 0.9071 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5214 -0.9370 0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3683 -0.2872 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 -0.9069 -1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8258 -0.3706 -2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1815 -0.6109 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9095 0.4105 -1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6817 -1.8592 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 0.3260 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 1.3932 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 -0.2179 -0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 0.4931 -0.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0345 1.8479 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 1.9435 -2.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 3.0107 -0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 3.4394 0.7451 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2655 4.9406 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 5.6516 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 7.1487 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 7.9108 -1.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 9.0513 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 9.8060 -0.8425 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 9.6424 -2.6403 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 2.6994 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 2.1188 2.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0580 2.4246 0.7282 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 2.8727 -0.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6750 3.9950 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6322 4.3680 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 3.2603 -1.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7710 3.1149 -2.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 1.9642 -0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 1.7870 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9903 0.9008 -1.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1136 1.1913 -0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0340 1.3319 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0398 0.7707 2.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2293 -0.7082 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4138 1.3984 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 -0.0319 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7317 -0.0447 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 -1.2628 -1.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7640 -1.5926 -2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3718 -2.3333 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4991 -3.4156 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 -4.5471 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3432 -4.4250 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 -5.4986 2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5226 -6.6874 2.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 -7.7447 3.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 -6.8096 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -5.7316 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2153 -3.0869 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2582 -3.3314 -2.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 -3.5900 -0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -2.9856 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6984 -3.8245 -0.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6544 -3.9184 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -5.2036 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -1.5375 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3682 -0.8435 0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9567 -1.1677 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -0.3793 -1.5547 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9452 -1.1040 -2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8792 -1.9085 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9423 -3.4196 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0563 -3.1917 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1818 -0.9316 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5009 -2.1301 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2081 -2.1618 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9933 -3.7352 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1308 -3.1155 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4359 -3.2485 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7809 -1.4660 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0505 -0.6895 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9302 0.4776 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4050 -0.1023 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8582 -2.0895 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5526 -1.5099 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 -2.0167 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 0.7727 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 -1.9959 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7265 -0.7995 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 0.7798 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 -0.6651 -3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5294 -2.1154 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -1.0636 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 0.6699 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 3.6848 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 3.2923 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4690 5.1754 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 5.4427 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 5.4419 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 5.6426 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8313 7.4375 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 7.3038 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 9.6252 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 10.5775 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 10.3008 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 9.4055 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 1.7492 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 3.1791 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 4.8519 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 3.5685 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0593 4.6917 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1586 5.3039 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5577 3.5006 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4619 3.8738 -3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0707 1.8790 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 1.0988 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0710 2.4590 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 0.9960 3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0365 -0.9542 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2973 -1.1952 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4192 -1.1177 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5942 1.8306 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1547 0.5775 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6510 2.1118 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4249 -0.9166 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1753 -2.5908 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 -1.3733 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 -2.0570 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4592 -2.9526 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 -3.8406 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7362 -3.5073 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 -5.4327 3.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9392 -8.4408 3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9067 -7.7277 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4448 -5.8236 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 -4.6655 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 -3.1146 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 -3.3784 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 -3.9061 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 -3.0992 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -4.9025 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 -5.2516 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 -5.6985 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 -5.8711 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 0.3700 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -1.5961 -3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5625 -1.8408 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -0.3797 -2.9877 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 1 0
7 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
14 16 1 0
11 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 3
29 30 1 0
29 31 1 0
24 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 2 0
40 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
43 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 2 0
52 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
64 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
71 20 1 0
41 35 1 0
60 54 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
6 85 1 0
7 86 1 0
7 87 1 0
10 88 1 0
11 89 1 0
12 90 1 0
12 91 1 0
13 92 1 0
13 93 1 0
16 94 1 0
19 95 1 0
20 96 1 1
23 97 1 0
24 98 1 1
25 99 1 0
25100 1 0
26101 1 0
26102 1 0
27103 1 0
27104 1 0
30105 1 0
30106 1 0
31107 1 0
31108 1 0
34109 1 0
35110 1 6
36111 1 0
36112 1 0
37113 1 0
37114 1 0
38115 1 1
39116 1 0
43117 1 6
44118 1 0
44119 1 0
45120 1 1
46121 1 0
46122 1 0
46123 1 0
47124 1 0
47125 1 0
47126 1 0
51127 1 0
51128 1 0
51129 1 0
52130 1 1
53131 1 0
53132 1 0
55133 1 0
56134 1 0
58135 1 0
59136 1 0
60137 1 0
63138 1 0
64139 1 1
65140 1 1
66141 1 0
66142 1 0
66143 1 0
67144 1 0
67145 1 0
67146 1 0
71147 1 6
72148 1 0
72149 1 0
72150 1 0
M END
PDB for NP0006132 (Cyanopeptolin 1014)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 13.332 -2.644 1.118 0.00 0.00 C+0 HETATM 2 C UNK 0 12.249 -2.026 0.295 0.00 0.00 C+0 HETATM 3 C UNK 0 10.891 -2.682 0.477 0.00 0.00 C+0 HETATM 4 C UNK 0 10.376 -2.612 1.874 0.00 0.00 C+0 HETATM 5 C UNK 0 10.105 -1.288 2.466 0.00 0.00 C+0 HETATM 6 C UNK 0 9.079 -0.429 1.802 0.00 0.00 C+0 HETATM 7 C UNK 0 7.749 -1.145 1.738 0.00 0.00 C+0 HETATM 8 C UNK 0 6.642 -0.381 1.218 0.00 0.00 C+0 HETATM 9 O UNK 0 6.651 0.907 1.351 0.00 0.00 O+0 HETATM 10 N UNK 0 5.521 -0.937 0.566 0.00 0.00 N+0 HETATM 11 C UNK 0 4.368 -0.287 0.080 0.00 0.00 C+0 HETATM 12 C UNK 0 4.657 -0.907 -1.515 0.00 0.00 C+0 HETATM 13 C UNK 0 5.826 -0.371 -2.112 0.00 0.00 C+0 HETATM 14 C UNK 0 7.181 -0.611 -1.641 0.00 0.00 C+0 HETATM 15 O UNK 0 7.910 0.411 -1.391 0.00 0.00 O+0 HETATM 16 O UNK 0 7.682 -1.859 -1.474 0.00 0.00 O+0 HETATM 17 C UNK 0 3.280 0.326 -0.379 0.00 0.00 C+0 HETATM 18 O UNK 0 3.247 1.393 -1.079 0.00 0.00 O+0 HETATM 19 N UNK 0 1.914 -0.218 -0.088 0.00 0.00 N+0 HETATM 20 C UNK 0 0.793 0.493 -0.604 0.00 0.00 C+0 HETATM 21 C UNK 0 1.034 1.848 -1.154 0.00 0.00 C+0 HETATM 22 O UNK 0 1.148 1.944 -2.391 0.00 0.00 O+0 HETATM 23 N UNK 0 1.147 3.011 -0.357 0.00 0.00 N+0 HETATM 24 C UNK 0 0.352 3.439 0.745 0.00 0.00 C+0 HETATM 25 C UNK 0 0.266 4.941 0.819 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.241 5.652 -0.367 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.226 7.149 0.016 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.699 7.911 -1.103 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.259 9.051 -1.457 0.00 0.00 C+0 HETATM 30 N UNK 0 0.761 9.806 -0.843 0.00 0.00 N+0 HETATM 31 N UNK 0 -0.863 9.642 -2.640 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.784 2.699 1.235 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.662 2.119 2.445 0.00 0.00 O+0 HETATM 34 N UNK 0 -2.058 2.425 0.728 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.761 2.873 -0.416 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.675 3.995 0.041 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.632 4.368 -1.033 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.573 3.260 -1.416 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.771 3.115 -2.772 0.00 0.00 O+0 HETATM 40 N UNK 0 -5.043 1.964 -0.806 0.00 0.00 N+0 HETATM 41 C UNK 0 -3.692 1.787 -0.985 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.990 0.901 -1.543 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.114 1.191 -0.144 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.034 1.332 1.327 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.040 0.771 2.218 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.229 -0.708 2.186 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.414 1.398 2.103 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.475 -0.032 -0.817 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.732 -0.045 -1.242 0.00 0.00 O+0 HETATM 50 N UNK 0 -5.877 -1.263 -1.174 0.00 0.00 N+0 HETATM 51 C UNK 0 -5.764 -1.593 -2.625 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.372 -2.333 -0.351 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.499 -3.416 -0.241 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.129 -4.547 0.582 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.343 -4.425 2.004 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.031 -5.499 2.796 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.523 -6.687 2.339 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.227 -7.745 3.148 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.304 -6.810 0.954 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.619 -5.732 0.149 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.215 -3.087 -0.882 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.258 -3.331 -2.144 0.00 0.00 O+0 HETATM 63 N UNK 0 -3.080 -3.590 -0.243 0.00 0.00 N+0 HETATM 64 C UNK 0 -1.884 -2.986 0.269 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.698 -3.825 -0.232 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.654 -3.918 -1.718 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.833 -5.204 0.344 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.705 -1.538 -0.015 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.368 -0.844 0.843 0.00 0.00 O+0 HETATM 70 O UNK 0 -0.957 -1.168 -1.026 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.017 -0.379 -1.555 0.00 0.00 C+0 HETATM 72 C UNK 0 0.945 -1.104 -2.511 0.00 0.00 C+0 HETATM 73 H UNK 0 13.879 -1.909 1.722 0.00 0.00 H+0 HETATM 74 H UNK 0 12.942 -3.420 1.838 0.00 0.00 H+0 HETATM 75 H UNK 0 14.056 -3.192 0.461 0.00 0.00 H+0 HETATM 76 H UNK 0 12.182 -0.932 0.495 0.00 0.00 H+0 HETATM 77 H UNK 0 12.501 -2.130 -0.799 0.00 0.00 H+0 HETATM 78 H UNK 0 10.208 -2.162 -0.274 0.00 0.00 H+0 HETATM 79 H UNK 0 10.993 -3.735 0.115 0.00 0.00 H+0 HETATM 80 H UNK 0 11.131 -3.115 2.543 0.00 0.00 H+0 HETATM 81 H UNK 0 9.436 -3.248 1.921 0.00 0.00 H+0 HETATM 82 H UNK 0 9.781 -1.466 3.526 0.00 0.00 H+0 HETATM 83 H UNK 0 11.050 -0.690 2.521 0.00 0.00 H+0 HETATM 84 H UNK 0 8.930 0.478 2.413 0.00 0.00 H+0 HETATM 85 H UNK 0 9.405 -0.102 0.790 0.00 0.00 H+0 HETATM 86 H UNK 0 7.858 -2.090 1.161 0.00 0.00 H+0 HETATM 87 H UNK 0 7.553 -1.510 2.798 0.00 0.00 H+0 HETATM 88 H UNK 0 5.531 -2.017 0.441 0.00 0.00 H+0 HETATM 89 H UNK 0 5.188 0.773 -0.158 0.00 0.00 H+0 HETATM 90 H UNK 0 4.755 -1.996 -1.246 0.00 0.00 H+0 HETATM 91 H UNK 0 3.727 -0.800 -2.023 0.00 0.00 H+0 HETATM 92 H UNK 0 5.686 0.780 -2.279 0.00 0.00 H+0 HETATM 93 H UNK 0 5.870 -0.665 -3.250 0.00 0.00 H+0 HETATM 94 H UNK 0 8.529 -2.115 -1.987 0.00 0.00 H+0 HETATM 95 H UNK 0 1.901 -1.064 0.464 0.00 0.00 H+0 HETATM 96 H UNK 0 0.127 0.670 0.291 0.00 0.00 H+0 HETATM 97 H UNK 0 1.944 3.685 -0.604 0.00 0.00 H+0 HETATM 98 H UNK 0 1.145 3.292 1.665 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.469 5.175 1.650 0.00 0.00 H+0 HETATM 100 H UNK 0 1.206 5.443 1.138 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.239 5.442 -0.734 0.00 0.00 H+0 HETATM 102 H UNK 0 0.519 5.643 -1.228 0.00 0.00 H+0 HETATM 103 H UNK 0 0.831 7.438 0.248 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.920 7.304 0.880 0.00 0.00 H+0 HETATM 105 H UNK 0 1.027 9.625 0.135 0.00 0.00 H+0 HETATM 106 H UNK 0 1.276 10.578 -1.359 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.308 10.301 -3.219 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.822 9.406 -2.894 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.672 1.749 1.340 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.129 3.179 -1.256 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.116 4.852 0.368 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.227 3.568 0.919 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.059 4.692 -1.949 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.159 5.304 -0.690 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.558 3.501 -0.979 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.462 3.874 -3.320 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.071 1.879 -0.296 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.997 1.099 1.726 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.071 2.459 1.528 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.749 0.996 3.300 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.037 -0.954 2.933 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.297 -1.195 2.605 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.419 -1.118 1.208 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.594 1.831 1.067 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.155 0.578 2.190 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.651 2.112 2.898 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.425 -0.917 -3.246 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.175 -2.591 -2.838 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.753 -1.373 -2.978 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.232 -2.057 0.705 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.459 -2.953 -0.087 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.559 -3.841 -1.316 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.736 -3.507 2.381 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.181 -5.433 3.884 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.939 -8.441 3.336 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.907 -7.728 0.561 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.445 -5.824 -0.942 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.042 -4.665 -0.097 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.851 -3.115 1.387 0.00 0.00 H+0 HETATM 140 H UNK 0 0.224 -3.378 0.200 0.00 0.00 H+0 HETATM 141 H UNK 0 0.413 -3.906 -2.026 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.162 -3.099 -2.251 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.066 -4.902 -2.115 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.232 -5.252 1.375 0.00 0.00 H+0 HETATM 145 H UNK 0 0.190 -5.699 0.355 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.448 -5.871 -0.335 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.494 0.370 -2.250 0.00 0.00 H+0 HETATM 148 H UNK 0 0.357 -1.596 -3.291 0.00 0.00 H+0 HETATM 149 H UNK 0 1.563 -1.841 -1.973 0.00 0.00 H+0 HETATM 150 H UNK 0 1.587 -0.380 -2.988 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 78 79 CONECT 4 3 5 80 81 CONECT 5 4 6 82 83 CONECT 6 5 7 84 85 CONECT 7 6 8 86 87 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 88 CONECT 11 10 12 17 89 CONECT 12 11 13 90 91 CONECT 13 12 14 92 93 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 94 CONECT 17 11 18 19 CONECT 18 17 CONECT 19 17 20 95 CONECT 20 19 21 71 96 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 97 CONECT 24 23 25 32 98 CONECT 25 24 26 99 100 CONECT 26 25 27 101 102 CONECT 27 26 28 103 104 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 105 106 CONECT 31 29 107 108 CONECT 32 24 33 34 CONECT 33 32 CONECT 34 32 35 109 CONECT 35 34 36 41 110 CONECT 36 35 37 111 112 CONECT 37 36 38 113 114 CONECT 38 37 39 40 115 CONECT 39 38 116 CONECT 40 38 41 43 CONECT 41 40 42 35 CONECT 42 41 CONECT 43 40 44 48 117 CONECT 44 43 45 118 119 CONECT 45 44 46 47 120 CONECT 46 45 121 122 123 CONECT 47 45 124 125 126 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 52 CONECT 51 50 127 128 129 CONECT 52 50 53 61 130 CONECT 53 52 54 131 132 CONECT 54 53 55 60 CONECT 55 54 56 133 CONECT 56 55 57 134 CONECT 57 56 58 59 CONECT 58 57 135 CONECT 59 57 60 136 CONECT 60 59 54 137 CONECT 61 52 62 63 CONECT 62 61 CONECT 63 61 64 138 CONECT 64 63 65 68 139 CONECT 65 64 66 67 140 CONECT 66 65 141 142 143 CONECT 67 65 144 145 146 CONECT 68 64 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 20 147 CONECT 72 71 148 149 150 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 6 CONECT 86 7 CONECT 87 7 CONECT 88 10 CONECT 89 11 CONECT 90 12 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 16 CONECT 95 19 CONECT 96 20 CONECT 97 23 CONECT 98 24 CONECT 99 25 CONECT 100 25 CONECT 101 26 CONECT 102 26 CONECT 103 27 CONECT 104 27 CONECT 105 30 CONECT 106 30 CONECT 107 31 CONECT 108 31 CONECT 109 34 CONECT 110 35 CONECT 111 36 CONECT 112 36 CONECT 113 37 CONECT 114 37 CONECT 115 38 CONECT 116 39 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 46 CONECT 124 47 CONECT 125 47 CONECT 126 47 CONECT 127 51 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 53 CONECT 132 53 CONECT 133 55 CONECT 134 56 CONECT 135 58 CONECT 136 59 CONECT 137 60 CONECT 138 63 CONECT 139 64 CONECT 140 65 CONECT 141 66 CONECT 142 66 CONECT 143 66 CONECT 144 67 CONECT 145 67 CONECT 146 67 CONECT 147 71 CONECT 148 72 CONECT 149 72 CONECT 150 72 MASTER 0 0 0 0 0 0 0 0 150 0 304 0 END SMILES for NP0006132 (Cyanopeptolin 1014)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])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(O[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])N=C(N([H])[H])N([H])[H] INCHI for NP0006132 (Cyanopeptolin 1014)InChI=1S/C49H78N10O13/c1-8-9-10-11-12-15-37(61)53-33(21-23-39(63)64)43(66)57-41-29(6)72-48(71)40(28(4)5)56-44(67)35(26-30-16-18-31(60)19-17-30)58(7)47(70)36(25-27(2)3)59-38(62)22-20-34(46(59)69)55-42(65)32(54-45(41)68)14-13-24-52-49(50)51/h16-19,27-29,32-36,38,40-41,60,62H,8-15,20-26H2,1-7H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52)/t29-,32+,33+,34-,35+,36-,38-,40+,41-/m1/s1 3D Structure for NP0006132 (Cyanopeptolin 1014) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H78N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1015.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1014.57498 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-{[(5S,8S,11R,12R,18R,21R)-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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}-4-octanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-{[(5S,8S,11R,12R,18R,21R)-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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}-4-octanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(=O)NC(CCC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CCCN=C(N)N)NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H78N10O13/c1-8-9-10-11-12-15-37(61)53-33(21-23-39(63)64)43(66)57-41-29(6)72-48(71)40(28(4)5)56-44(67)35(26-30-16-18-31(60)19-17-30)58(7)47(70)36(25-27(2)3)59-38(62)22-20-34(46(59)69)55-42(65)32(54-45(41)68)14-13-24-52-49(50)51/h16-19,27-29,32-36,38,40-41,60,62H,8-15,20-26H2,1-7H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XROOLCIJEAHFKQ-UHFFFAOYSA-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 | NPA028677 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684708 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
