Showing NP-Card for Jahanene (NP0018573)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 03:14:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:28:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018573 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Jahanene | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Jahanene is found in Okeania. Jahanene was first documented in 2018 (PMID: 30101588). Based on a literature review very few articles have been published on Jahanene. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018573 (Jahanene)
Mrv1652307042107413D
173176 0 0 0 0 999 V2000
16.3044 1.5055 -3.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7779 1.6336 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8252 1.5448 -1.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4285 1.3181 -2.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4713 1.2796 -0.8357 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8190 0.1643 0.0812 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9150 0.0748 1.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2983 -1.0447 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4810 0.1642 0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9292 -0.8409 -0.0457 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1813 -2.2455 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4655 -0.6572 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7754 -1.6829 0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7161 0.4057 -0.6889 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2382 1.6340 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 0.2311 -0.6968 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9106 -0.8298 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7795 -0.0153 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6832 -0.7183 1.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.2988 -0.8123 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 0.3262 1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 -1.3829 0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -2.6742 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 -1.0043 0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0
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-12.6868 0.0007 2.1939 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1719 -0.1174 2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
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15.2667 1.3392 -4.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.8477 0.1961 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4822 2.1552 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8230 1.1761 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3476 -0.4681 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7835 -3.3061 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0018573 (Jahanene)
RDKit 3D
173176 0 0 0 0 0 0 0 0999 V2000
16.3044 1.5055 -3.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7779 1.6336 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8252 1.5448 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4285 1.3181 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4713 1.2796 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8190 0.1643 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9150 0.0748 1.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2983 -1.0447 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4810 0.1642 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9292 -0.8409 -0.0457 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1813 -2.2455 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4655 -0.6572 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7754 -1.6829 0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7161 0.4057 -0.6889 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2382 1.6340 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 0.2311 -0.6968 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9106 -0.8298 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7795 -0.0153 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5515 0.5108 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 -0.7183 1.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4693 -0.8506 2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3736 -2.3601 2.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 -2.7865 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -1.4867 0.6247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2988 -0.8123 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0737 -1.3829 0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -2.6742 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 -1.0043 0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3978 0.3908 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
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77173 1 0
M END
3D SDF for NP0018573 (Jahanene)
Mrv1652307042107413D
173176 0 0 0 0 999 V2000
16.3044 1.5055 -3.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7779 1.6336 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8252 1.5448 -1.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4285 1.3181 -2.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4713 1.2796 -0.8357 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8190 0.1643 0.0812 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9150 0.0748 1.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2983 -1.0447 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4810 0.1642 0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9292 -0.8409 -0.0457 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1813 -2.2455 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4655 -0.6572 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7754 -1.6829 0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7161 0.4057 -0.6889 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2382 1.6340 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 0.2311 -0.6968 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9106 -0.8298 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7795 -0.0153 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5515 0.5108 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 -0.7183 1.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4693 -0.8506 2.6507 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3736 -2.3601 2.7177 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7205 -2.7865 1.4226 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6074 -1.4867 0.6247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2988 -0.8123 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 0.3262 1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3978 0.3908 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4876 1.9343 -2.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -0.5142 -2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5857 -1.2611 3.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2667 1.3392 -4.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.3818 0.3546 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.4219 1.2240 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7706 -0.7813 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8654 0.2141 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1024 1.0349 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5917 -1.1337 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2961 -0.6995 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5006 -2.0088 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8477 0.1961 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3349 1.1897 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4045 -0.8692 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0588 -2.7292 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3035 -2.8431 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1366 -2.2706 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4822 2.1552 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4483 2.2931 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1522 1.5816 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8230 1.1761 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6901 -0.8135 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 -0.6305 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9461 -1.8168 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3476 -0.4681 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 -0.3889 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 -2.7265 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7626 -2.7186 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7835 -3.3061 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4318 -2.6769 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8595 -3.5173 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1779 -2.8585 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 -1.6408 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2393 2.6447 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 3.1795 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4111 3.0531 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 2.0090 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 0.8986 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 -0.5314 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1505 0.9557 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5500 2.0339 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0669 3.7810 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3855 6.0859 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0898 6.9029 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5175 5.4047 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1538 3.0871 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1691 0.1752 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1660 1.6233 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4073 3.1390 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7661 2.0278 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8741 2.6906 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1193 -2.3564 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 -3.7684 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0998 0.6620 -3.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5290 1.8931 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0282 2.8977 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6414 1.9752 -4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3515 -0.3731 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 -0.6743 -3.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5845 -2.7107 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9261 -1.8982 3.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 -1.7414 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 -0.2004 3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2652 -1.7884 4.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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52 53 2 0 0 0 0
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56 57 1 0 0 0 0
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59 61 1 0 0 0 0
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62 63 1 0 0 0 0
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64 65 1 0 0 0 0
65 66 1 0 0 0 0
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66 68 2 0 0 0 0
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69 71 1 0 0 0 0
34 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
29 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
24 20 1 0 0 0 0
51 46 1 0 0 0 0
58 54 1 0 0 0 0
65 61 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
7 89 1 1 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 6 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
16102 1 6 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
23110 1 0 0 0 0
23111 1 0 0 0 0
24112 1 6 0 0 0
28113 1 0 0 0 0
28114 1 0 0 0 0
28115 1 0 0 0 0
29116 1 6 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
33119 1 0 0 0 0
34120 1 6 0 0 0
38121 1 0 0 0 0
38122 1 0 0 0 0
38123 1 0 0 0 0
39124 1 6 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
44128 1 1 0 0 0
45129 1 0 0 0 0
45130 1 0 0 0 0
47131 1 0 0 0 0
48132 1 0 0 0 0
49133 1 0 0 0 0
50134 1 0 0 0 0
51135 1 0 0 0 0
55136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
56139 1 0 0 0 0
57140 1 0 0 0 0
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58142 1 1 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
64147 1 0 0 0 0
64148 1 0 0 0 0
65149 1 1 0 0 0
67150 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
69153 1 1 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
72160 1 6 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
74164 1 0 0 0 0
74165 1 0 0 0 0
74166 1 0 0 0 0
75167 1 6 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
76170 1 0 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
77173 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018573
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H96N8O9/c1-17-18-19-21-27-41(8)36-42(9)53(70)61(12)43(10)54(71)67-34-25-31-47(67)55(72)63(14)51(39(4)5)59(76)65(16)52(40(6)7)60(77)64(15)50(38(2)3)58(75)62(13)49(37-45-28-22-20-23-29-45)57(74)68-35-26-32-48(68)56(73)66-33-24-30-46(66)44(11)69/h17,20,22-23,28-29,38-43,46-52H,1,18-19,21,24-27,30-37H2,2-16H3/t41-,42+,43-,46-,47-,48-,49-,50-,51-,52-/m0/s1
> <INCHI_KEY>
TUXBGEXEMQTLAI-CMRAMGONSA-N
> <FORMULA>
C60H96N8O9
> <MOLECULAR_WEIGHT>
1073.475
> <EXACT_MASS>
1072.730026703
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
123.88681207066176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S)-N-[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]-N,2,4-trimethyldec-9-enamide
> <ALOGPS_LOGP>
5.63
> <JCHEM_LOGP>
6.407850812999996
> <ALOGPS_LOGS>
-5.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.699533733787206
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5510489073770589
> <JCHEM_POLAR_SURFACE_AREA>
179.55
> <JCHEM_REFRACTIVITY>
299.73169999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.23e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-N-[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]-N,2,4-trimethyldec-9-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018573 (Jahanene)
RDKit 3D
173176 0 0 0 0 0 0 0 0999 V2000
16.3044 1.5055 -3.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7779 1.6336 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8252 1.5448 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4285 1.3181 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4713 1.2796 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8190 0.1643 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9150 0.0748 1.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2983 -1.0447 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4810 0.1642 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9292 -0.8409 -0.0457 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1813 -2.2455 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4655 -0.6572 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7754 -1.6829 0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7161 0.4057 -0.6889 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2382 1.6340 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 0.2311 -0.6968 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9106 -0.8298 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7795 -0.0153 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5515 0.5108 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 -0.7183 1.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4693 -0.8506 2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3736 -2.3601 2.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 -2.7865 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -1.4867 0.6247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2988 -0.8123 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 0.3262 1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 -1.3829 0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -2.6742 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 -1.0043 0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3978 0.3908 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 1.0865 1.6441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 1.1860 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 2.6444 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 0.9419 -1.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3378 0.1045 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 -0.4391 -2.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2796 -0.2383 -0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 0.2799 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3792 -1.1865 -0.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6678 -0.6493 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4289 -1.4379 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2430 0.6199 -0.5705 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5220 1.5536 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5957 0.8850 -0.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5993 1.9460 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1407 3.2934 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0466 4.1450 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6613 5.4117 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3937 5.9064 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5211 5.0198 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8715 3.7435 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5515 1.0201 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0333 1.1933 -2.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9703 0.9835 -1.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8016 1.1512 -2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8288 2.1186 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0053 1.7910 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8990 0.7960 0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5088 -0.5871 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1885 -1.3356 -0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3837 -0.9709 1.0653 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.6868 0.0007 2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1719 -0.1174 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5522 -1.4113 1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1603 -2.0799 1.4530 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2712 -3.2972 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7469 -3.7073 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9700 -4.1968 1.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 -2.5194 0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3046 -3.4239 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -3.1533 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3504 0.7538 -2.5609 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4876 1.9343 -2.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -0.5142 -2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5213 -1.5992 2.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8628 -1.3314 2.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5857 -1.2611 3.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2667 1.3392 -4.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9875 1.5673 -4.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8274 1.7974 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1581 0.7157 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8740 2.5354 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0806 2.1467 -2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3818 0.3546 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5516 2.2701 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4219 1.2240 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7706 -0.7813 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8654 0.2141 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1024 1.0349 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5917 -1.1337 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2961 -0.6995 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5006 -2.0088 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8477 0.1961 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3349 1.1897 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4045 -0.8692 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0588 -2.7292 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3035 -2.8431 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1366 -2.2706 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4822 2.1552 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4483 2.2931 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1522 1.5816 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8230 1.1761 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6901 -0.8135 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 -0.6305 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9461 -1.8168 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3476 -0.4681 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 -0.3889 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 -2.7265 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7626 -2.7186 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018573 (Jahanene)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 16.304 1.506 -3.883 0.00 0.00 C+0 HETATM 2 C UNK 0 16.778 1.634 -2.654 0.00 0.00 C+0 HETATM 3 C UNK 0 15.825 1.545 -1.496 0.00 0.00 C+0 HETATM 4 C UNK 0 14.428 1.318 -2.001 0.00 0.00 C+0 HETATM 5 C UNK 0 13.471 1.280 -0.836 0.00 0.00 C+0 HETATM 6 C UNK 0 13.819 0.164 0.081 0.00 0.00 C+0 HETATM 7 C UNK 0 12.915 0.075 1.265 0.00 0.00 C+0 HETATM 8 C UNK 0 13.298 -1.045 2.202 0.00 0.00 C+0 HETATM 9 C UNK 0 11.481 0.164 0.913 0.00 0.00 C+0 HETATM 10 C UNK 0 10.929 -0.841 -0.046 0.00 0.00 C+0 HETATM 11 C UNK 0 11.181 -2.245 0.540 0.00 0.00 C+0 HETATM 12 C UNK 0 9.466 -0.657 -0.204 0.00 0.00 C+0 HETATM 13 O UNK 0 8.775 -1.683 0.187 0.00 0.00 O+0 HETATM 14 N UNK 0 8.716 0.406 -0.689 0.00 0.00 N+0 HETATM 15 C UNK 0 9.238 1.634 -1.179 0.00 0.00 C+0 HETATM 16 C UNK 0 7.223 0.231 -0.697 0.00 0.00 C+0 HETATM 17 C UNK 0 6.911 -0.830 -1.715 0.00 0.00 C+0 HETATM 18 C UNK 0 6.779 -0.015 0.666 0.00 0.00 C+0 HETATM 19 O UNK 0 7.551 0.511 1.588 0.00 0.00 O+0 HETATM 20 N UNK 0 5.683 -0.718 1.184 0.00 0.00 N+0 HETATM 21 C UNK 0 5.469 -0.851 2.651 0.00 0.00 C+0 HETATM 22 C UNK 0 5.374 -2.360 2.718 0.00 0.00 C+0 HETATM 23 C UNK 0 4.721 -2.787 1.423 0.00 0.00 C+0 HETATM 24 C UNK 0 4.607 -1.487 0.625 0.00 0.00 C+0 HETATM 25 C UNK 0 3.299 -0.812 0.807 0.00 0.00 C+0 HETATM 26 O UNK 0 3.316 0.326 1.328 0.00 0.00 O+0 HETATM 27 N UNK 0 2.074 -1.383 0.434 0.00 0.00 N+0 HETATM 28 C UNK 0 2.175 -2.674 -0.305 0.00 0.00 C+0 HETATM 29 C UNK 0 0.725 -1.004 0.744 0.00 0.00 C+0 HETATM 30 C UNK 0 0.398 0.391 0.698 0.00 0.00 C+0 HETATM 31 O UNK 0 0.986 1.087 1.644 0.00 0.00 O+0 HETATM 32 N UNK 0 -0.409 1.186 -0.127 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.422 2.644 0.301 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.158 0.942 -1.286 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.338 0.105 -1.323 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.584 -0.439 -2.489 0.00 0.00 O+0 HETATM 37 N UNK 0 -3.280 -0.238 -0.345 0.00 0.00 N+0 HETATM 38 C UNK 0 -3.250 0.280 1.007 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.379 -1.187 -0.656 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.668 -0.649 -0.288 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.429 -1.438 0.402 0.00 0.00 O+0 HETATM 42 N UNK 0 -6.243 0.620 -0.571 0.00 0.00 N+0 HETATM 43 C UNK 0 -5.522 1.554 -1.380 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.596 0.885 -0.027 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.599 1.946 1.004 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.141 3.293 0.590 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.047 4.145 -0.024 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.661 5.412 -0.379 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.394 5.906 -0.157 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.521 5.020 0.461 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.872 3.744 0.830 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.552 1.020 -1.122 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.033 1.193 -2.290 0.00 0.00 O+0 HETATM 54 N UNK 0 -9.970 0.984 -1.069 0.00 0.00 N+0 HETATM 55 C UNK 0 -10.802 1.151 -2.283 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.829 2.119 -1.769 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.005 1.791 -0.302 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.899 0.796 0.007 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.509 -0.587 0.034 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.188 -1.336 -0.890 0.00 0.00 O+0 HETATM 61 N UNK 0 -12.384 -0.971 1.065 0.00 0.00 N+0 HETATM 62 C UNK 0 -12.687 0.001 2.194 0.00 0.00 C+0 HETATM 63 C UNK 0 -14.172 -0.117 2.307 0.00 0.00 C+0 HETATM 64 C UNK 0 -14.552 -1.411 1.617 0.00 0.00 C+0 HETATM 65 C UNK 0 -13.160 -2.080 1.453 0.00 0.00 C+0 HETATM 66 C UNK 0 -13.271 -3.297 0.687 0.00 0.00 C+0 HETATM 67 C UNK 0 -12.747 -3.707 -0.608 0.00 0.00 C+0 HETATM 68 O UNK 0 -13.970 -4.197 1.262 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.149 -2.519 0.066 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.305 -3.424 -0.307 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.856 -3.153 -0.418 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.350 0.754 -2.561 0.00 0.00 C+0 HETATM 73 C UNK 0 0.488 1.934 -2.896 0.00 0.00 C+0 HETATM 74 C UNK 0 0.431 -0.514 -2.592 0.00 0.00 C+0 HETATM 75 C UNK 0 0.521 -1.599 2.165 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.863 -1.331 2.696 0.00 0.00 C+0 HETATM 77 C UNK 0 1.586 -1.261 3.141 0.00 0.00 C+0 HETATM 78 H UNK 0 15.267 1.339 -4.105 0.00 0.00 H+0 HETATM 79 H UNK 0 16.988 1.567 -4.732 0.00 0.00 H+0 HETATM 80 H UNK 0 17.827 1.797 -2.506 0.00 0.00 H+0 HETATM 81 H UNK 0 16.158 0.716 -0.872 0.00 0.00 H+0 HETATM 82 H UNK 0 15.874 2.535 -0.988 0.00 0.00 H+0 HETATM 83 H UNK 0 14.081 2.147 -2.665 0.00 0.00 H+0 HETATM 84 H UNK 0 14.382 0.355 -2.566 0.00 0.00 H+0 HETATM 85 H UNK 0 13.552 2.270 -0.315 0.00 0.00 H+0 HETATM 86 H UNK 0 12.422 1.224 -1.215 0.00 0.00 H+0 HETATM 87 H UNK 0 13.771 -0.781 -0.545 0.00 0.00 H+0 HETATM 88 H UNK 0 14.865 0.214 0.463 0.00 0.00 H+0 HETATM 89 H UNK 0 13.102 1.035 1.909 0.00 0.00 H+0 HETATM 90 H UNK 0 12.592 -1.134 3.045 0.00 0.00 H+0 HETATM 91 H UNK 0 14.296 -0.700 2.649 0.00 0.00 H+0 HETATM 92 H UNK 0 13.501 -2.009 1.728 0.00 0.00 H+0 HETATM 93 H UNK 0 10.848 0.196 1.865 0.00 0.00 H+0 HETATM 94 H UNK 0 11.335 1.190 0.452 0.00 0.00 H+0 HETATM 95 H UNK 0 11.405 -0.869 -1.034 0.00 0.00 H+0 HETATM 96 H UNK 0 12.059 -2.729 0.102 0.00 0.00 H+0 HETATM 97 H UNK 0 10.303 -2.843 0.166 0.00 0.00 H+0 HETATM 98 H UNK 0 11.137 -2.271 1.624 0.00 0.00 H+0 HETATM 99 H UNK 0 8.482 2.155 -1.837 0.00 0.00 H+0 HETATM 100 H UNK 0 9.448 2.293 -0.290 0.00 0.00 H+0 HETATM 101 H UNK 0 10.152 1.582 -1.769 0.00 0.00 H+0 HETATM 102 H UNK 0 6.823 1.176 -1.089 0.00 0.00 H+0 HETATM 103 H UNK 0 7.690 -0.814 -2.548 0.00 0.00 H+0 HETATM 104 H UNK 0 5.922 -0.631 -2.169 0.00 0.00 H+0 HETATM 105 H UNK 0 6.946 -1.817 -1.219 0.00 0.00 H+0 HETATM 106 H UNK 0 6.348 -0.468 3.216 0.00 0.00 H+0 HETATM 107 H UNK 0 4.536 -0.389 2.918 0.00 0.00 H+0 HETATM 108 H UNK 0 6.419 -2.727 2.786 0.00 0.00 H+0 HETATM 109 H UNK 0 4.763 -2.719 3.552 0.00 0.00 H+0 HETATM 110 H UNK 0 5.476 -3.393 0.863 0.00 0.00 H+0 HETATM 111 H UNK 0 3.784 -3.306 1.581 0.00 0.00 H+0 HETATM 112 H UNK 0 4.777 -1.708 -0.464 0.00 0.00 H+0 HETATM 113 H UNK 0 1.432 -2.677 -1.123 0.00 0.00 H+0 HETATM 114 H UNK 0 1.859 -3.517 0.360 0.00 0.00 H+0 HETATM 115 H UNK 0 3.178 -2.858 -0.654 0.00 0.00 H+0 HETATM 116 H UNK 0 0.017 -1.641 0.150 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.239 2.645 1.387 0.00 0.00 H+0 HETATM 118 H UNK 0 0.342 3.180 -0.255 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.411 3.053 0.103 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.647 2.009 -1.534 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.397 0.899 1.253 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.471 -0.531 1.768 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.151 0.956 1.131 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.282 -1.482 -1.744 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.298 1.020 -2.351 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.135 2.432 -1.676 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.595 1.914 -0.932 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.906 -0.065 0.523 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.874 1.600 1.818 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.550 2.034 1.513 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.067 3.781 -0.213 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.386 6.086 -0.866 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.090 6.903 -0.434 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.518 5.405 0.641 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.154 3.087 1.315 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.169 0.175 -2.565 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.166 1.623 -3.074 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.407 3.139 -1.936 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.766 2.028 -2.348 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.874 2.691 0.345 0.00 0.00 H+0 HETATM 141 H UNK 0 -13.019 1.340 -0.223 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.479 0.986 1.021 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.277 0.975 1.992 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.155 -0.411 3.095 0.00 0.00 H+0 HETATM 145 H UNK 0 -14.702 0.760 1.875 0.00 0.00 H+0 HETATM 146 H UNK 0 -14.423 -0.245 3.386 0.00 0.00 H+0 HETATM 147 H UNK 0 -14.923 -1.258 0.590 0.00 0.00 H+0 HETATM 148 H UNK 0 -15.228 -2.029 2.214 0.00 0.00 H+0 HETATM 149 H UNK 0 -12.896 -2.354 2.533 0.00 0.00 H+0 HETATM 150 H UNK 0 -13.170 -4.749 -0.866 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.638 -3.899 -0.594 0.00 0.00 H+0 HETATM 152 H UNK 0 -13.023 -3.103 -1.475 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.154 -2.306 1.142 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.842 -4.402 -0.650 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.798 -3.029 -1.219 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.000 -3.628 0.533 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.022 -3.840 -1.260 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.119 -2.356 -0.618 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.429 -3.768 0.407 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.100 0.662 -3.408 0.00 0.00 H+0 HETATM 161 H UNK 0 1.529 1.893 -2.471 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.028 2.898 -2.656 0.00 0.00 H+0 HETATM 163 H UNK 0 0.641 1.975 -4.006 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.176 -1.406 -2.307 0.00 0.00 H+0 HETATM 165 H UNK 0 1.351 -0.373 -2.029 0.00 0.00 H+0 HETATM 166 H UNK 0 0.768 -0.674 -3.662 0.00 0.00 H+0 HETATM 167 H UNK 0 0.585 -2.711 1.998 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.568 -1.830 2.015 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.074 -0.266 2.834 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.926 -1.898 3.661 0.00 0.00 H+0 HETATM 171 H UNK 0 2.552 -1.741 2.913 0.00 0.00 H+0 HETATM 172 H UNK 0 1.694 -0.200 3.408 0.00 0.00 H+0 HETATM 173 H UNK 0 1.265 -1.788 4.112 0.00 0.00 H+0 CONECT 1 2 78 79 CONECT 2 1 3 80 CONECT 3 2 4 81 82 CONECT 4 3 5 83 84 CONECT 5 4 6 85 86 CONECT 6 5 7 87 88 CONECT 7 6 8 9 89 CONECT 8 7 90 91 92 CONECT 9 7 10 93 94 CONECT 10 9 11 12 95 CONECT 11 10 96 97 98 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 99 100 101 CONECT 16 14 17 18 102 CONECT 17 16 103 104 105 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 24 CONECT 21 20 22 106 107 CONECT 22 21 23 108 109 CONECT 23 22 24 110 111 CONECT 24 23 25 20 112 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 113 114 115 CONECT 29 27 30 75 116 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 117 118 119 CONECT 34 32 35 72 120 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 121 122 123 CONECT 39 37 40 69 124 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 125 126 127 CONECT 44 42 45 52 128 CONECT 45 44 46 129 130 CONECT 46 45 47 51 CONECT 47 46 48 131 CONECT 48 47 49 132 CONECT 49 48 50 133 CONECT 50 49 51 134 CONECT 51 50 46 135 CONECT 52 44 53 54 CONECT 53 52 CONECT 54 52 55 58 CONECT 55 54 56 136 137 CONECT 56 55 57 138 139 CONECT 57 56 58 140 141 CONECT 58 57 59 54 142 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 CONECT 62 61 63 143 144 CONECT 63 62 64 145 146 CONECT 64 63 65 147 148 CONECT 65 64 66 61 149 CONECT 66 65 67 68 CONECT 67 66 150 151 152 CONECT 68 66 CONECT 69 39 70 71 153 CONECT 70 69 154 155 156 CONECT 71 69 157 158 159 CONECT 72 34 73 74 160 CONECT 73 72 161 162 163 CONECT 74 72 164 165 166 CONECT 75 29 76 77 167 CONECT 76 75 168 169 170 CONECT 77 75 171 172 173 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 3 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 6 CONECT 88 6 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 11 CONECT 99 15 CONECT 100 15 CONECT 101 15 CONECT 102 16 CONECT 103 17 CONECT 104 17 CONECT 105 17 CONECT 106 21 CONECT 107 21 CONECT 108 22 CONECT 109 22 CONECT 110 23 CONECT 111 23 CONECT 112 24 CONECT 113 28 CONECT 114 28 CONECT 115 28 CONECT 116 29 CONECT 117 33 CONECT 118 33 CONECT 119 33 CONECT 120 34 CONECT 121 38 CONECT 122 38 CONECT 123 38 CONECT 124 39 CONECT 125 43 CONECT 126 43 CONECT 127 43 CONECT 128 44 CONECT 129 45 CONECT 130 45 CONECT 131 47 CONECT 132 48 CONECT 133 49 CONECT 134 50 CONECT 135 51 CONECT 136 55 CONECT 137 55 CONECT 138 56 CONECT 139 56 CONECT 140 57 CONECT 141 57 CONECT 142 58 CONECT 143 62 CONECT 144 62 CONECT 145 63 CONECT 146 63 CONECT 147 64 CONECT 148 64 CONECT 149 65 CONECT 150 67 CONECT 151 67 CONECT 152 67 CONECT 153 69 CONECT 154 70 CONECT 155 70 CONECT 156 70 CONECT 157 71 CONECT 158 71 CONECT 159 71 CONECT 160 72 CONECT 161 73 CONECT 162 73 CONECT 163 73 CONECT 164 74 CONECT 165 74 CONECT 166 74 CONECT 167 75 CONECT 168 76 CONECT 169 76 CONECT 170 76 CONECT 171 77 CONECT 172 77 CONECT 173 77 MASTER 0 0 0 0 0 0 0 0 173 0 352 0 END SMILES for NP0018573 (Jahanene)[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0018573 (Jahanene)InChI=1S/C60H96N8O9/c1-17-18-19-21-27-41(8)36-42(9)53(70)61(12)43(10)54(71)67-34-25-31-47(67)55(72)63(14)51(39(4)5)59(76)65(16)52(40(6)7)60(77)64(15)50(38(2)3)58(75)62(13)49(37-45-28-22-20-23-29-45)57(74)68-35-26-32-48(68)56(73)66-33-24-30-46(66)44(11)69/h17,20,22-23,28-29,38-43,46-52H,1,18-19,21,24-27,30-37H2,2-16H3/t41-,42+,43-,46-,47-,48-,49-,50-,51-,52-/m0/s1 3D Structure for NP0018573 (Jahanene) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H96N8O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1073.4750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1072.73003 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4S)-N-[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]-N,2,4-trimethyldec-9-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4S)-N-[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]-N,2,4-trimethyldec-9-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N(C)C(=O)[C@H](C)C[C@@H](C)CCCCC=C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H96N8O9/c1-17-18-19-21-27-41(8)36-42(9)53(70)61(12)43(10)54(71)67-34-25-31-47(67)55(72)63(14)51(39(4)5)59(76)65(16)52(40(6)7)60(77)64(15)50(38(2)3)58(75)62(13)49(37-45-28-22-20-23-29-45)57(74)68-35-26-32-48(68)56(73)66-33-24-30-46(66)44(11)69/h17,20,22-23,28-29,38-43,46-52H,1,18-19,21,24-27,30-37H2,2-16H3/t41-,42+,43-,46-,47-,48-,49-,50-,51-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TUXBGEXEMQTLAI-CMRAMGONSA-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 | NPA024307 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 68007492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139591455 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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