Showing NP-Card for Clavariopsin B (NP0003637)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:49:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003637 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Clavariopsin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Clavariopsin B is found in Clavariopsis, Clavariopsis aquatica and Clavariopsis aquatica AJ117363. Based on a literature review very few articles have been published on 2-[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-1,4,16,22-tetrahydroxy-24-[(4-methoxyphenyl)methyl]-8,11,14,20-tetramethyl-7,10,13,19,25,28-hexaoxo-3,6,21,27-tetrakis(propan-2-yl)-3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,18H,19H,20H,21H,24H,25H,27H,28H,30H,31H,32H,33H,33aH-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003637 (Clavariopsin B)
Mrv1652307012117103D
174176 0 0 0 0 999 V2000
-10.1207 2.7923 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1351 1.8827 0.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9394 1.5729 -0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2808 0.8397 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 1.0884 0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3328 2.1091 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.0065 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3736 3.1088 1.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6687 4.3642 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 3.0496 0.5514 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0146 4.0348 -0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1851 3.7962 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 5.4796 -0.2120 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8805 6.2496 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 2.9424 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3367 2.8324 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 2.9380 1.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 3.9344 0.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2754 3.3563 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 2.3128 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 3.6360 -0.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9278 3.9209 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 3.6685 0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4293 4.3452 1.7023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0629 5.7811 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 4.3677 2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 2.3702 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 2.0793 1.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 1.4291 -0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6686 1.4282 -1.5524 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6752 2.4885 -1.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7051 2.6845 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6324 3.7174 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6019 3.8594 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7001 2.9820 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6511 3.1517 2.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7816 2.3702 2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7382 1.9670 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7620 1.8052 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 0.0672 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 -0.0902 -3.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6799 -0.7995 -0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5084 -2.0570 -0.3868 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2489 -2.2965 0.9437 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7349 -2.0810 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6118 -1.6314 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -3.1935 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2017 -3.4283 -1.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 -4.0061 -2.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 -4.4781 -3.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1845 -5.9231 -3.1537 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3307 -6.4847 -2.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9109 -6.0012 -2.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8026 -4.4925 -1.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2821 -4.4339 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -4.8859 0.4468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 -3.9011 -0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -3.7451 -1.0703 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2950 -5.0818 -1.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9207 -5.0865 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -5.9687 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0262 -2.6743 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6865 -1.5722 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3281 -2.6137 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 -3.2576 0.8058 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1581 -2.3434 2.0383 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7239 -2.0827 2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -3.1599 3.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 -3.6996 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4161 -4.8911 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6293 -3.0539 0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -3.7852 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8974 -1.6338 0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6571 -1.6582 -1.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8276 -2.3249 -2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 -1.6716 -2.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -3.6533 -2.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7419 -1.1398 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4858 -1.6361 2.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8009 -0.1986 1.1344 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0117 -0.6358 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6161 3.6326 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7888 2.2049 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7935 3.2067 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7723 0.9724 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9242 2.3602 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6171 2.6116 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1865 -0.2759 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3199 1.0572 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6153 1.1059 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8782 1.0655 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5788 4.8570 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 4.9920 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9816 4.0627 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 2.0383 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 3.7372 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0835 4.3415 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3166 2.7443 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 4.2965 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 5.7056 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3826 5.8803 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 7.2938 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 6.3069 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0038 5.8269 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 2.0669 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 4.5523 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3733 4.7126 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 3.7122 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 4.9760 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 3.2923 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 4.4249 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 3.8193 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 6.4493 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 5.8989 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 6.2149 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 4.2527 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5366 3.5992 3.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5909 5.3805 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 0.4349 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 1.5416 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 2.1824 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 3.4689 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8146 4.3979 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5673 4.6549 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5448 2.4622 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2421 2.5689 3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5373 1.2730 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5723 1.2461 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8787 0.9769 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 -2.2337 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1485 -3.4145 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1426 -1.4739 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3303 -2.9973 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9019 -1.5002 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -2.3594 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3825 -1.1508 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9074 -0.8363 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 -3.8310 -3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -4.5322 -4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2678 -5.9410 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0576 -6.4855 -4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2837 -7.5955 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 -6.1350 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -6.6050 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -6.1803 -3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 -3.9864 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 -3.5606 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 -3.4397 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -5.6240 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 -6.0087 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -4.1657 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -5.1390 -3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 -6.1518 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 -5.4539 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 -6.9597 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9607 -1.9920 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 -4.1487 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 -1.4193 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 -2.0662 3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 -1.1025 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 -2.9234 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -3.6742 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 -2.4675 3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 -3.8619 3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7094 -3.1408 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 -4.3436 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0284 -4.5791 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 -1.0573 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 -0.6481 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6246 -2.1735 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7025 -3.8937 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7607 -1.0884 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4294 0.1512 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7524 -1.4517 2.6160 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
3 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
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
10 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
38 39 2 0 0 0 0
30 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
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43 47 1 0 0 0 0
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62 63 2 0 0 0 0
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69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
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74 75 1 0 0 0 0
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80 5 1 0 0 0 0
39 32 1 0 0 0 0
54 49 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 6 0 0 0
9 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 6 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
17105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 6 0 0 0
24112 1 1 0 0 0
25113 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 6 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
33123 1 0 0 0 0
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37125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
38128 1 0 0 0 0
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50139 1 0 0 0 0
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51141 1 0 0 0 0
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53145 1 0 0 0 0
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81173 1 0 0 0 0
81174 1 0 0 0 0
M END
3D MOL for NP0003637 (Clavariopsin B)
RDKit 3D
174176 0 0 0 0 0 0 0 0999 V2000
-10.1207 2.7923 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1351 1.8827 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9394 1.5729 -0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2808 0.8397 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 1.0884 0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3328 2.1091 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.0065 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3736 3.1088 1.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6687 4.3642 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 3.0496 0.5514 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0146 4.0348 -0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1851 3.7962 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 5.4796 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8805 6.2496 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 2.9424 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3367 2.8324 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 2.9380 1.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 3.9344 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 3.3563 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 2.3128 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 3.6360 -0.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9278 3.9209 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 3.6685 0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4293 4.3452 1.7023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0629 5.7811 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 4.3677 2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 2.3702 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 2.0793 1.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0342 -3.9011 -0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0
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13 14 1 0
10 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
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19 21 1 0
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74170 1 0
77171 1 0
81172 1 0
81173 1 0
81174 1 0
M END
3D SDF for NP0003637 (Clavariopsin B)
Mrv1652307012117103D
174176 0 0 0 0 999 V2000
-10.1207 2.7923 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1351 1.8827 0.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7702 1.0884 0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.0076 2.9424 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8716 4.2965 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 5.7056 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3826 5.8803 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 7.2938 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 6.3069 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0038 5.8269 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 2.0669 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 4.5523 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3733 4.7126 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 3.7122 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 4.9760 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 3.2923 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 4.4249 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 3.8193 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 6.4493 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 5.8989 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 6.2149 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 4.2527 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5366 3.5992 3.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5909 5.3805 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 0.4349 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 1.5416 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 2.1824 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 3.4689 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8146 4.3979 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5673 4.6549 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5448 2.4622 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2421 2.5689 3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5373 1.2730 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5723 1.2461 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8787 0.9769 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 -2.2337 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1485 -3.4145 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1426 -1.4739 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3303 -2.9973 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9019 -1.5002 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -2.3594 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3825 -1.1508 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9074 -0.8363 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 -3.8310 -3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -4.5322 -4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2678 -5.9410 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0576 -6.4855 -4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2837 -7.5955 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 -6.1350 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -6.6050 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -6.1803 -3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 -3.9864 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 -3.5606 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 -3.4397 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -5.6240 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 -6.0087 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -4.1657 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -5.1390 -3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 -6.1518 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 -5.4539 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 -6.9597 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9607 -1.9920 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 -4.1487 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 -1.4193 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 -2.0662 3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 -1.1025 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 -2.9234 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -3.6742 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 -2.4675 3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 -3.8619 3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7094 -3.1408 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 -4.3436 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0284 -4.5791 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 -1.0573 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 -0.6481 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6246 -2.1735 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7025 -3.8937 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7607 -1.0884 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4294 0.1512 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7524 -1.4517 2.6160 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
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6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
10 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
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21 22 1 0 0 0 0
21 23 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 1 0 0 0 0
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40 42 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
43 47 1 0 0 0 0
47 48 2 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
58 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
73 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 5 1 0 0 0 0
39 32 1 0 0 0 0
54 49 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 6 0 0 0
9 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 6 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
17105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 6 0 0 0
24112 1 1 0 0 0
25113 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 6 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
33123 1 0 0 0 0
34124 1 0 0 0 0
37125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
43130 1 1 0 0 0
44131 1 1 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
53144 1 0 0 0 0
53145 1 0 0 0 0
54146 1 6 0 0 0
57147 1 0 0 0 0
58148 1 6 0 0 0
59149 1 6 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
64156 1 0 0 0 0
65157 1 1 0 0 0
66158 1 6 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
68162 1 0 0 0 0
68163 1 0 0 0 0
68164 1 0 0 0 0
72165 1 0 0 0 0
72166 1 0 0 0 0
72167 1 0 0 0 0
73168 1 6 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
77171 1 0 0 0 0
81172 1 0 0 0 0
81173 1 0 0 0 0
81174 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003637
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([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]
> <INCHI_IDENTIFIER>
InChI=1S/C58H93N9O14/c1-18-35(11)47-52(73)59-30-42(68)64(14)46(33(7)8)53(74)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)50(71)61-44(31(3)4)51(72)62-45(32(5)6)55(76)63(13)41(29-43(69)70)54(75)66(16)48(36(12)19-2)56(77)65(47)15/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1
> <INCHI_KEY>
KPXBYWFZMMXFTN-RKXBODORSA-N
> <FORMULA>
C58H93N9O14
> <MOLECULAR_WEIGHT>
1140.431
> <EXACT_MASS>
1139.684198711
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
123.4570509755253
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-8,11,14,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,21,27-tetrakis(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid
> <ALOGPS_LOGP>
3.67
> <JCHEM_LOGP>
3.47809674366667
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.654467694423696
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.308780237365307
> <JCHEM_PKA_STRONGEST_BASIC>
-2.719548720521317
> <JCHEM_POLAR_SURFACE_AREA>
290.78
> <JCHEM_REFRACTIVITY>
298.7004000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-3,6,21,27-tetraisopropyl-24-[(4-methoxyphenyl)methyl]-8,11,14,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-octadecahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003637 (Clavariopsin B)
RDKit 3D
174176 0 0 0 0 0 0 0 0999 V2000
-10.1207 2.7923 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1351 1.8827 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9394 1.5729 -0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2808 0.8397 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 1.0884 0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3328 2.1091 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.0065 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3736 3.1088 1.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6687 4.3642 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 3.0496 0.5514 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0146 4.0348 -0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1851 3.7962 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 5.4796 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8805 6.2496 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 2.9424 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3367 2.8324 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 2.9380 1.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 3.9344 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 3.3563 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 2.3128 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 3.6360 -0.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9278 3.9209 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 3.6685 0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4293 4.3452 1.7023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0629 5.7811 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 4.3677 2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 2.3702 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 2.0793 1.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 1.4291 -0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6686 1.4282 -1.5524 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6752 2.4885 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7051 2.6845 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6324 3.7174 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6019 3.8594 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7001 2.9820 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6511 3.1517 2.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7816 2.3702 2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7382 1.9670 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7620 1.8052 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 0.0672 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 -0.0902 -3.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6799 -0.7995 -0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5084 -2.0570 -0.3868 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2489 -2.2965 0.9437 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7349 -2.0810 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6118 -1.6314 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -3.1935 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2017 -3.4283 -1.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 -4.0061 -2.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 -4.4781 -3.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1845 -5.9231 -3.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3307 -6.4847 -2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -6.0012 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8026 -4.4925 -1.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2821 -4.4339 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -4.8859 0.4468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 -3.9011 -0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -3.7451 -1.0703 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2950 -5.0818 -1.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9207 -5.0865 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -5.9687 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0262 -2.6743 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6865 -1.5722 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3281 -2.6137 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 -3.2576 0.8058 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1581 -2.3434 2.0383 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7239 -2.0827 2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -3.1599 3.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 -3.6996 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4161 -4.8911 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6293 -3.0539 0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -3.7852 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8974 -1.6338 0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6571 -1.6582 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8276 -2.3249 -2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 -1.6716 -2.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -3.6533 -2.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7419 -1.1398 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4858 -1.6361 2.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8009 -0.1986 1.1344 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0117 -0.6358 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6161 3.6326 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7888 2.2049 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7935 3.2067 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7723 0.9724 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9242 2.3602 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6171 2.6116 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1865 -0.2759 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3199 1.0572 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6153 1.1059 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8782 1.0655 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5788 4.8570 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 4.9920 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2177 2.0383 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003637 (Clavariopsin B)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 -10.121 2.792 -0.129 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.135 1.883 0.613 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.939 1.573 -0.219 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.281 0.840 -1.494 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.770 1.088 0.527 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.333 2.109 1.541 0.00 0.00 C+0 HETATM 7 O UNK 0 -6.924 2.006 2.689 0.00 0.00 O+0 HETATM 8 N UNK 0 -5.374 3.109 1.324 0.00 0.00 N+0 HETATM 9 C UNK 0 -5.669 4.364 2.044 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.164 3.050 0.551 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.015 4.035 -0.547 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.185 3.796 -1.538 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.106 5.480 -0.212 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.881 6.250 -1.535 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.008 2.942 1.477 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.337 2.832 2.721 0.00 0.00 O+0 HETATM 17 N UNK 0 -1.640 2.938 1.218 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.779 3.934 0.618 0.00 0.00 C+0 HETATM 19 C UNK 0 0.275 3.356 -0.238 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.203 2.313 -0.910 0.00 0.00 O+0 HETATM 21 N UNK 0 1.595 3.636 -0.496 0.00 0.00 N+0 HETATM 22 C UNK 0 1.928 3.921 -1.920 0.00 0.00 C+0 HETATM 23 C UNK 0 2.750 3.668 0.410 0.00 0.00 C+0 HETATM 24 C UNK 0 2.429 4.345 1.702 0.00 0.00 C+0 HETATM 25 C UNK 0 2.063 5.781 1.369 0.00 0.00 C+0 HETATM 26 C UNK 0 3.606 4.368 2.623 0.00 0.00 C+0 HETATM 27 C UNK 0 3.440 2.370 0.529 0.00 0.00 C+0 HETATM 28 O UNK 0 3.734 2.079 1.763 0.00 0.00 O+0 HETATM 29 N UNK 0 3.816 1.429 -0.414 0.00 0.00 N+0 HETATM 30 C UNK 0 4.669 1.428 -1.552 0.00 0.00 C+0 HETATM 31 C UNK 0 5.675 2.489 -1.766 0.00 0.00 C+0 HETATM 32 C UNK 0 6.705 2.684 -0.727 0.00 0.00 C+0 HETATM 33 C UNK 0 6.632 3.717 0.192 0.00 0.00 C+0 HETATM 34 C UNK 0 7.602 3.859 1.146 0.00 0.00 C+0 HETATM 35 C UNK 0 8.700 2.982 1.246 0.00 0.00 C+0 HETATM 36 O UNK 0 9.651 3.152 2.213 0.00 0.00 O+0 HETATM 37 C UNK 0 10.782 2.370 2.436 0.00 0.00 C+0 HETATM 38 C UNK 0 8.738 1.967 0.316 0.00 0.00 C+0 HETATM 39 C UNK 0 7.762 1.805 -0.664 0.00 0.00 C+0 HETATM 40 C UNK 0 5.321 0.067 -1.803 0.00 0.00 C+0 HETATM 41 O UNK 0 5.464 -0.090 -3.089 0.00 0.00 O+0 HETATM 42 O UNK 0 5.680 -0.800 -0.864 0.00 0.00 O+0 HETATM 43 C UNK 0 5.508 -2.057 -0.387 0.00 0.00 C+0 HETATM 44 C UNK 0 6.249 -2.297 0.944 0.00 0.00 C+0 HETATM 45 C UNK 0 7.735 -2.081 0.801 0.00 0.00 C+0 HETATM 46 C UNK 0 5.612 -1.631 2.106 0.00 0.00 C+0 HETATM 47 C UNK 0 5.932 -3.193 -1.246 0.00 0.00 C+0 HETATM 48 O UNK 0 7.202 -3.428 -1.207 0.00 0.00 O+0 HETATM 49 N UNK 0 5.144 -4.006 -2.061 0.00 0.00 N+0 HETATM 50 C UNK 0 5.718 -4.478 -3.341 0.00 0.00 C+0 HETATM 51 C UNK 0 6.184 -5.923 -3.154 0.00 0.00 C+0 HETATM 52 C UNK 0 5.331 -6.485 -2.031 0.00 0.00 C+0 HETATM 53 C UNK 0 3.911 -6.001 -2.197 0.00 0.00 C+0 HETATM 54 C UNK 0 3.803 -4.492 -1.851 0.00 0.00 C+0 HETATM 55 C UNK 0 3.282 -4.434 -0.506 0.00 0.00 C+0 HETATM 56 O UNK 0 3.974 -4.886 0.447 0.00 0.00 O+0 HETATM 57 N UNK 0 2.034 -3.901 -0.179 0.00 0.00 N+0 HETATM 58 C UNK 0 0.887 -3.745 -1.070 0.00 0.00 C+0 HETATM 59 C UNK 0 0.295 -5.082 -1.301 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.921 -5.087 -2.197 0.00 0.00 C+0 HETATM 61 C UNK 0 0.178 -5.969 -0.096 0.00 0.00 C+0 HETATM 62 C UNK 0 0.026 -2.674 -0.570 0.00 0.00 C+0 HETATM 63 O UNK 0 0.687 -1.572 -0.398 0.00 0.00 O+0 HETATM 64 N UNK 0 -1.328 -2.614 -0.253 0.00 0.00 N+0 HETATM 65 C UNK 0 -2.074 -3.258 0.806 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.158 -2.343 2.038 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.724 -2.083 2.454 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.775 -3.160 3.158 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.412 -3.700 0.359 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.416 -4.891 -0.151 0.00 0.00 O+0 HETATM 71 N UNK 0 -4.629 -3.054 0.402 0.00 0.00 N+0 HETATM 72 C UNK 0 -5.829 -3.785 0.807 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.897 -1.634 0.054 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.657 -1.658 -1.281 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.828 -2.325 -2.323 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.960 -1.672 -2.945 0.00 0.00 O+0 HETATM 77 O UNK 0 -5.002 -3.653 -2.614 0.00 0.00 O+0 HETATM 78 C UNK 0 -5.742 -1.140 1.162 0.00 0.00 C+0 HETATM 79 O UNK 0 -5.486 -1.636 2.347 0.00 0.00 O+0 HETATM 80 N UNK 0 -6.801 -0.199 1.134 0.00 0.00 N+0 HETATM 81 C UNK 0 -8.012 -0.636 1.863 0.00 0.00 C+0 HETATM 82 H UNK 0 -9.616 3.633 -0.606 0.00 0.00 H+0 HETATM 83 H UNK 0 -10.789 2.205 -0.803 0.00 0.00 H+0 HETATM 84 H UNK 0 -10.793 3.207 0.663 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.772 0.972 0.849 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.924 2.360 1.576 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.617 2.612 -0.616 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.187 -0.276 -1.372 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.320 1.057 -1.829 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.615 1.106 -2.337 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.878 1.065 -0.183 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.579 4.857 1.659 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.800 4.992 2.206 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.982 4.063 3.105 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.218 2.038 -0.017 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.134 3.737 -1.145 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.083 4.341 -1.191 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.317 2.744 -1.766 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.872 4.297 -2.502 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.174 5.706 0.013 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.383 5.880 0.495 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.593 7.294 -1.221 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.790 6.307 -2.134 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.004 5.827 -2.045 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.067 2.067 1.505 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.392 4.552 1.461 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.373 4.713 0.035 0.00 0.00 H+0 HETATM 108 H UNK 0 2.963 3.712 -2.154 0.00 0.00 H+0 HETATM 109 H UNK 0 1.736 4.976 -2.178 0.00 0.00 H+0 HETATM 110 H UNK 0 1.313 3.292 -2.604 0.00 0.00 H+0 HETATM 111 H UNK 0 3.456 4.425 -0.096 0.00 0.00 H+0 HETATM 112 H UNK 0 1.619 3.819 2.271 0.00 0.00 H+0 HETATM 113 H UNK 0 2.963 6.449 1.472 0.00 0.00 H+0 HETATM 114 H UNK 0 1.718 5.899 0.322 0.00 0.00 H+0 HETATM 115 H UNK 0 1.309 6.215 2.045 0.00 0.00 H+0 HETATM 116 H UNK 0 4.532 4.253 2.054 0.00 0.00 H+0 HETATM 117 H UNK 0 3.537 3.599 3.444 0.00 0.00 H+0 HETATM 118 H UNK 0 3.591 5.380 3.124 0.00 0.00 H+0 HETATM 119 H UNK 0 3.339 0.435 -0.254 0.00 0.00 H+0 HETATM 120 H UNK 0 3.965 1.542 -2.468 0.00 0.00 H+0 HETATM 121 H UNK 0 6.294 2.182 -2.689 0.00 0.00 H+0 HETATM 122 H UNK 0 5.262 3.469 -2.116 0.00 0.00 H+0 HETATM 123 H UNK 0 5.815 4.398 0.117 0.00 0.00 H+0 HETATM 124 H UNK 0 7.567 4.655 1.868 0.00 0.00 H+0 HETATM 125 H UNK 0 11.545 2.462 1.635 0.00 0.00 H+0 HETATM 126 H UNK 0 11.242 2.569 3.442 0.00 0.00 H+0 HETATM 127 H UNK 0 10.537 1.273 2.477 0.00 0.00 H+0 HETATM 128 H UNK 0 9.572 1.246 0.337 0.00 0.00 H+0 HETATM 129 H UNK 0 7.879 0.977 -1.343 0.00 0.00 H+0 HETATM 130 H UNK 0 4.422 -2.234 -0.116 0.00 0.00 H+0 HETATM 131 H UNK 0 6.149 -3.414 1.112 0.00 0.00 H+0 HETATM 132 H UNK 0 8.143 -1.474 1.664 0.00 0.00 H+0 HETATM 133 H UNK 0 8.330 -2.997 0.790 0.00 0.00 H+0 HETATM 134 H UNK 0 7.902 -1.500 -0.108 0.00 0.00 H+0 HETATM 135 H UNK 0 5.017 -2.359 2.722 0.00 0.00 H+0 HETATM 136 H UNK 0 6.383 -1.151 2.783 0.00 0.00 H+0 HETATM 137 H UNK 0 4.907 -0.836 1.819 0.00 0.00 H+0 HETATM 138 H UNK 0 6.496 -3.831 -3.732 0.00 0.00 H+0 HETATM 139 H UNK 0 4.924 -4.532 -4.114 0.00 0.00 H+0 HETATM 140 H UNK 0 7.268 -5.941 -2.921 0.00 0.00 H+0 HETATM 141 H UNK 0 6.058 -6.486 -4.097 0.00 0.00 H+0 HETATM 142 H UNK 0 5.284 -7.596 -2.044 0.00 0.00 H+0 HETATM 143 H UNK 0 5.789 -6.135 -1.088 0.00 0.00 H+0 HETATM 144 H UNK 0 3.274 -6.605 -1.518 0.00 0.00 H+0 HETATM 145 H UNK 0 3.585 -6.180 -3.236 0.00 0.00 H+0 HETATM 146 H UNK 0 3.184 -3.986 -2.624 0.00 0.00 H+0 HETATM 147 H UNK 0 1.851 -3.561 0.824 0.00 0.00 H+0 HETATM 148 H UNK 0 1.371 -3.440 -2.052 0.00 0.00 H+0 HETATM 149 H UNK 0 1.072 -5.624 -1.947 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.504 -6.009 -1.972 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.521 -4.166 -2.061 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.681 -5.139 -3.273 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.922 -6.152 0.044 0.00 0.00 H+0 HETATM 154 H UNK 0 0.511 -5.454 0.838 0.00 0.00 H+0 HETATM 155 H UNK 0 0.634 -6.960 -0.207 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.961 -1.992 -0.866 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.521 -4.149 1.228 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.683 -1.419 1.871 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.663 -2.066 3.585 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.353 -1.103 2.117 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.082 -2.923 2.154 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.709 -3.674 2.854 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.047 -2.467 3.983 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.034 -3.862 3.596 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.709 -3.141 0.950 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.703 -4.344 1.757 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.028 -4.579 0.021 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.994 -1.057 -0.103 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.845 -0.648 -1.681 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.625 -2.174 -1.129 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.702 -3.894 -3.336 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.761 -1.088 1.230 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.429 0.151 2.482 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.752 -1.452 2.616 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 5 87 CONECT 4 3 88 89 90 CONECT 5 3 6 80 91 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 92 93 94 CONECT 10 8 11 15 95 CONECT 11 10 12 13 96 CONECT 12 11 97 98 99 CONECT 13 11 14 100 101 CONECT 14 13 102 103 104 CONECT 15 10 16 17 CONECT 16 15 CONECT 17 15 18 105 CONECT 18 17 19 106 107 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 108 109 110 CONECT 23 21 24 27 111 CONECT 24 23 25 26 112 CONECT 25 24 113 114 115 CONECT 26 24 116 117 118 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 30 119 CONECT 30 29 31 40 120 CONECT 31 30 32 121 122 CONECT 32 31 33 39 CONECT 33 32 34 123 CONECT 34 33 35 124 CONECT 35 34 36 38 CONECT 36 35 37 CONECT 37 36 125 126 127 CONECT 38 35 39 128 CONECT 39 38 32 129 CONECT 40 30 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 47 130 CONECT 44 43 45 46 131 CONECT 45 44 132 133 134 CONECT 46 44 135 136 137 CONECT 47 43 48 49 CONECT 48 47 CONECT 49 47 50 54 CONECT 50 49 51 138 139 CONECT 51 50 52 140 141 CONECT 52 51 53 142 143 CONECT 53 52 54 144 145 CONECT 54 53 55 49 146 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 147 CONECT 58 57 59 62 148 CONECT 59 58 60 61 149 CONECT 60 59 150 151 152 CONECT 61 59 153 154 155 CONECT 62 58 63 64 CONECT 63 62 CONECT 64 62 65 156 CONECT 65 64 66 69 157 CONECT 66 65 67 68 158 CONECT 67 66 159 160 161 CONECT 68 66 162 163 164 CONECT 69 65 70 71 CONECT 70 69 CONECT 71 69 72 73 CONECT 72 71 165 166 167 CONECT 73 71 74 78 168 CONECT 74 73 75 169 170 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 171 CONECT 78 73 79 80 CONECT 79 78 CONECT 80 78 81 5 CONECT 81 80 172 173 174 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 9 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 14 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 22 CONECT 109 22 CONECT 110 22 CONECT 111 23 CONECT 112 24 CONECT 113 25 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 26 CONECT 118 26 CONECT 119 29 CONECT 120 30 CONECT 121 31 CONECT 122 31 CONECT 123 33 CONECT 124 34 CONECT 125 37 CONECT 126 37 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 43 CONECT 131 44 CONECT 132 45 CONECT 133 45 CONECT 134 45 CONECT 135 46 CONECT 136 46 CONECT 137 46 CONECT 138 50 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 52 CONECT 144 53 CONECT 145 53 CONECT 146 54 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 61 CONECT 156 64 CONECT 157 65 CONECT 158 66 CONECT 159 67 CONECT 160 67 CONECT 161 67 CONECT 162 68 CONECT 163 68 CONECT 164 68 CONECT 165 72 CONECT 166 72 CONECT 167 72 CONECT 168 73 CONECT 169 74 CONECT 170 74 CONECT 171 77 CONECT 172 81 CONECT 173 81 CONECT 174 81 MASTER 0 0 0 0 0 0 0 0 174 0 352 0 END SMILES for NP0003637 (Clavariopsin B)[H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([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] INCHI for NP0003637 (Clavariopsin B)InChI=1S/C58H93N9O14/c1-18-35(11)47-52(73)59-30-42(68)64(14)46(33(7)8)53(74)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)50(71)61-44(31(3)4)51(72)62-45(32(5)6)55(76)63(13)41(29-43(69)70)54(75)66(16)48(36(12)19-2)56(77)65(47)15/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1 3D Structure for NP0003637 (Clavariopsin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H93N9O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1140.4310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1139.68420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-8,11,14,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,21,27-tetrakis(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-3,6,21,27-tetraisopropyl-24-[(4-methoxyphenyl)methyl]-8,11,14,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-octadecahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCCN2C(=O)[C@H](OC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O)C(C)C)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H93N9O14/c1-18-35(11)47-52(73)59-30-42(68)64(14)46(33(7)8)53(74)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)50(71)61-44(31(3)4)51(72)62-45(32(5)6)55(76)63(13)41(29-43(69)70)54(75)66(16)48(36(12)19-2)56(77)65(47)15/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KPXBYWFZMMXFTN-RKXBODORSA-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 | NPA006308 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 425482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 485235 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
