Showing NP-Card for Emericellipsin A (NP0018851)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:26:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Emericellipsin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Emericellipsin A is found in Emericellopsis alkalina. Emericellipsin A was first documented in 2018 (PMID: 30373232). Based on a literature review very few articles have been published on Emericellipsin A (PMID: 33669976). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018851 (Emericellipsin A)
Mrv1652307042107423D
173173 0 0 0 0 999 V2000
-14.0949 8.3459 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6057 6.9577 0.4220 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1997 6.7878 -0.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7532 5.3846 0.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3782 5.0786 -0.3391 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9424 3.6807 0.0195 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8352 2.6076 -0.5461 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3365 1.2332 -0.1333 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2182 0.1470 -0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6370 0.2571 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0256 0.0996 -2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9027 0.7122 -2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9645 -0.5620 -2.8056 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7471 -0.5984 -4.2380 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0097 -1.8510 -4.5478 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7310 -2.4908 -3.2285 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4121 -3.1767 -3.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9078 -1.3698 -2.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6606 -0.6057 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 0.5382 -2.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6552 -1.1230 -1.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 -0.5330 -0.7996 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4073 -0.1330 0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7120 -1.2292 1.6121 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7202 -0.5820 3.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 -2.3849 1.6923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4018 -2.1555 2.1129 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4021 -1.6327 3.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 -3.4463 2.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1388 -4.4621 3.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0258 -4.1818 3.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -5.8348 3.1212 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2805 -6.6677 4.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -1.1990 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2726 -2.3453 -1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 -0.7288 -1.1645 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 -1.4834 -1.6842 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2732 -0.8138 -3.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 -1.5838 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 -0.9636 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5321 -2.4081 -1.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 -2.6082 -0.4269 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4545 -3.1321 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 -3.7450 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 -1.4948 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -0.3769 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8670 -1.6172 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8814 -0.5566 0.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1565 -1.1015 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1019 -1.7701 -1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 -0.9647 0.6068 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6186 -1.5582 0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4546 -3.0619 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9430 -1.0193 -1.3063 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1804 0.4734 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7864 -1.3512 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6957 -0.6019 1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0136 -2.0192 0.7104 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1781 -1.9103 1.5191 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8455 -0.5817 1.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3724 -0.1573 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0343 -0.7261 -0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2949 0.9166 0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8481 1.3379 -1.0472 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2465 0.6824 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9819 2.8115 -1.1022 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7214 3.4725 -0.9449 N 0 0 1 0 0 0 0 0 0 0 0 0
13.8839 4.9291 -1.0680 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6748 5.4868 0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7918 6.8807 -0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -0.0326 1.9145 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3309 -0.9922 2.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4854 1.3221 2.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6801 2.3872 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8311 8.6191 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5592 9.0924 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1800 8.4343 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2619 6.2173 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5929 6.7363 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4926 7.4976 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2034 6.9817 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4926 4.6267 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7268 5.3402 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4038 5.1838 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6082 5.7616 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8337 3.6040 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9362 3.5420 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8914 2.7238 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8515 2.7335 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2859 1.1759 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3536 1.1654 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8503 -0.8497 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0713 -0.7401 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6504 0.7948 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2855 0.7896 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2199 0.3056 -4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7736 -0.6281 -4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0796 -1.6665 -5.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6858 -2.5374 -5.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5162 -3.2759 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6233 -2.3993 -3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 -3.7994 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3165 -3.8128 -4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3352 -1.8343 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8053 -2.0868 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4194 0.4759 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1837 0.6645 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4501 0.4008 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7342 -1.6186 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8515 0.0945 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6496 -1.3461 3.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6195 0.0710 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 -3.1083 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7579 -2.9888 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 -1.4327 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -2.0395 3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5602 -3.1927 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -3.9050 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -5.7766 3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 -6.3680 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -7.4529 4.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 -7.0809 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6299 -5.9647 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 0.1834 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0755 -2.4963 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 0.1369 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 -1.5200 -3.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 -0.7309 -3.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -2.9065 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6127 -3.8280 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 -3.6284 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 -2.2432 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -4.4818 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1154 -3.2852 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 -4.1629 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0576 -2.5081 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5561 0.2606 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5384 -0.4524 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9652 -3.4111 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9767 -3.5947 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3972 -3.3323 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2351 -1.3380 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9298 -1.4818 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2835 0.8742 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2496 0.9359 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0798 0.7287 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0539 -2.6469 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8964 -2.3096 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9602 -2.6424 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1948 0.2238 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6671 -0.6935 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5821 1.4069 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2741 0.8856 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8144 0.8518 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7469 1.1504 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0825 -0.3921 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6777 3.1030 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5204 3.1309 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0304 3.1941 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8774 5.3665 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3950 5.1524 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1474 5.3270 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7026 5.0971 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5560 7.0700 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 0.1435 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 -1.3941 3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 -1.8779 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0513 -0.5372 3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5455 1.4794 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 1.5937 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0714 2.5243 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 3.3414 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 2.0011 1.3352 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
22 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
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42 45 1 1 0 0 0
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48 71 1 0 0 0 0
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3 81 1 0 0 0 0
4 82 1 0 0 0 0
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6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 1 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
14 96 1 0 0 0 0
14 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 1 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 1 0 0 0
21105 1 0 0 0 0
22106 1 6 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 6 0 0 0
25110 1 0 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
27115 1 6 0 0 0
28116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 6 0 0 0
38126 1 0 0 0 0
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48137 1 6 0 0 0
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53141 1 0 0 0 0
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55144 1 0 0 0 0
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59148 1 0 0 0 0
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71165 1 1 0 0 0
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73169 1 0 0 0 0
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74171 1 0 0 0 0
74172 1 0 0 0 0
74173 1 0 0 0 0
M END
3D MOL for NP0018851 (Emericellipsin A)
RDKit 3D
173173 0 0 0 0 0 0 0 0999 V2000
-14.0949 8.3459 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6057 6.9577 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1997 6.7878 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7532 5.3846 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3782 5.0786 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9424 3.6807 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8352 2.6076 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3365 1.2332 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2182 0.1470 -0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6370 0.2571 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0256 0.0996 -2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9027 0.7122 -2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9645 -0.5620 -2.8056 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7471 -0.5984 -4.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0097 -1.8510 -4.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7310 -2.4908 -3.2285 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4121 -3.1767 -3.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9078 -1.3698 -2.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6606 -0.6057 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 0.5382 -2.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6552 -1.1230 -1.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 -0.5330 -0.7996 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4073 -0.1330 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7120 -1.2292 1.6121 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7202 -0.5820 3.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 -2.3849 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 -2.1555 2.1129 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4021 -1.6327 3.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 -3.4463 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 -4.4621 3.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0258 -4.1818 3.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -5.8348 3.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 -6.6677 4.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -1.1990 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
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74171 1 0
74172 1 0
74173 1 0
M END
3D SDF for NP0018851 (Emericellipsin A)
Mrv1652307042107423D
173173 0 0 0 0 999 V2000
-14.0949 8.3459 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3309 -0.9922 2.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4854 1.3221 2.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.8515 0.0945 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6496 -1.3461 3.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6195 0.0710 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 -3.1083 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7579 -2.9888 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 -1.4327 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5602 -3.1927 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -3.9050 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -5.7766 3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 -6.3680 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -7.4529 4.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 -7.0809 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6299 -5.9647 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 0.1834 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0755 -2.4963 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 0.1369 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 -1.5200 -3.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 -0.7309 -3.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -2.9065 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6127 -3.8280 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 -3.6284 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 -2.2432 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -4.4818 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1154 -3.2852 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 -4.1629 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0576 -2.5081 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5561 0.2606 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5384 -0.4524 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9652 -3.4111 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9767 -3.5947 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3972 -3.3323 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2351 -1.3380 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9298 -1.4818 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2835 0.8742 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2496 0.9359 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0798 0.7287 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0539 -2.6469 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8964 -2.3096 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9602 -2.6424 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1948 0.2238 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6671 -0.6935 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5821 1.4069 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2741 0.8856 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8144 0.8518 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7469 1.1504 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0825 -0.3921 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6777 3.1030 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5204 3.1309 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0304 3.1941 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8774 5.3665 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3950 5.1524 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1474 5.3270 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7026 5.0971 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5560 7.0700 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 0.1435 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 -1.3941 3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 -1.8779 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0513 -0.5372 3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5455 1.4794 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 1.5937 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0714 2.5243 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 3.3414 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 2.0011 1.3352 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
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22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
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26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
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22 34 1 0 0 0 0
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36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 1 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
52 56 1 1 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
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63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
48 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
18 13 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 1 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
14 96 1 0 0 0 0
14 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 1 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 1 0 0 0
21105 1 0 0 0 0
22106 1 6 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 6 0 0 0
25110 1 0 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
27115 1 6 0 0 0
28116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 6 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
41129 1 0 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
43132 1 0 0 0 0
44133 1 0 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
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48137 1 6 0 0 0
51138 1 0 0 0 0
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53141 1 0 0 0 0
54142 1 0 0 0 0
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58147 1 0 0 0 0
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60151 1 0 0 0 0
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65156 1 0 0 0 0
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68160 1 0 0 0 0
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69163 1 0 0 0 0
70164 1 0 0 0 0
71165 1 1 0 0 0
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72167 1 0 0 0 0
72168 1 0 0 0 0
73169 1 0 0 0 0
73170 1 0 0 0 0
74171 1 0 0 0 0
74172 1 0 0 0 0
74173 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018851
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])N([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([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])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H99N9O11/c1-14-18-19-20-21-22-23-37(8)50(72)63-28-25-36(7)45(63)49(71)59-42(31-34(5)30-41(66)32-40(65)16-3)47(69)58-39(10)46(68)61-53(11,12)51(73)60-44(35(6)15-2)48(70)62-54(13,17-4)52(74)56-26-24-43(67)57-38(9)33-55-27-29-64/h34-39,41-42,44-45,55,64,66H,14-33H2,1-13H3,(H,56,74)(H,57,67)(H,58,69)(H,59,71)(H,60,73)(H,61,68)(H,62,70)/t34-,35+,36-,37-,38-,39+,41-,42+,44+,45+,54+/m1/s1
> <INCHI_KEY>
GCJBTVNZHWUCFO-SUJAVFRLSA-N
> <FORMULA>
C54H99N9O11
> <MOLECULAR_WEIGHT>
1050.438
> <EXACT_MASS>
1049.746405044
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
120.76662187502815
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,6R)-6-hydroxy-N-[(1S)-1-[(1-{[(1S,2S)-1-{[(1S)-1-[(2-{[(2R)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}ethyl)carbamoyl]-1-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2S,3R)-3-methyl-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
3.2482567746666664
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.163069692604045
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7235943803125
> <JCHEM_PKA_STRONGEST_BASIC>
9.182175026529857
> <JCHEM_POLAR_SURFACE_AREA>
293.56999999999994
> <JCHEM_REFRACTIVITY>
284.03720000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.71e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6R)-6-hydroxy-N-[(1S)-1-[(1-{[(1S,2S)-1-{[(1S)-1-[(2-{[(2R)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}ethyl)carbamoyl]-1-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2S,3R)-3-methyl-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018851 (Emericellipsin A)
RDKit 3D
173173 0 0 0 0 0 0 0 0999 V2000
-14.0949 8.3459 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6057 6.9577 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1997 6.7878 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7532 5.3846 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3782 5.0786 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9424 3.6807 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8352 2.6076 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3365 1.2332 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2182 0.1470 -0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6370 0.2571 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0256 0.0996 -2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9027 0.7122 -2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9645 -0.5620 -2.8056 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7471 -0.5984 -4.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0097 -1.8510 -4.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7310 -2.4908 -3.2285 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4121 -3.1767 -3.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9078 -1.3698 -2.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6606 -0.6057 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 0.5382 -2.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6552 -1.1230 -1.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 -0.5330 -0.7996 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4073 -0.1330 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7120 -1.2292 1.6121 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7202 -0.5820 3.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 -2.3849 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 -2.1555 2.1129 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4021 -1.6327 3.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 -3.4463 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 -4.4621 3.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0258 -4.1818 3.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -5.8348 3.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 -6.6677 4.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -1.1990 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2726 -2.3453 -1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 -0.7288 -1.1645 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 -1.4834 -1.6842 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2732 -0.8138 -3.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 -1.5838 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 -0.9636 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5321 -2.4081 -1.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 -2.6082 -0.4269 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4545 -3.1321 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 -3.7450 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 -1.4948 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -0.3769 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8670 -1.6172 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8814 -0.5566 0.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1565 -1.1015 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1019 -1.7701 -1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 -0.9647 0.6068 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6186 -1.5582 0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4546 -3.0619 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9430 -1.0193 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1804 0.4734 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7864 -1.3512 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6957 -0.6019 1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0136 -2.0192 0.7104 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1781 -1.9103 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8455 -0.5817 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3724 -0.1573 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0343 -0.7261 -0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2949 0.9166 0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8481 1.3379 -1.0472 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2465 0.6824 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9819 2.8115 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7214 3.4725 -0.9449 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8839 4.9291 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6748 5.4868 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7918 6.8807 -0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -0.0326 1.9145 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3309 -0.9922 2.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4854 1.3221 2.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 2.3872 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8311 8.6191 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5592 9.0924 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1800 8.4343 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2619 6.2173 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5929 6.7363 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4926 7.4976 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2034 6.9817 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4926 4.6267 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7268 5.3402 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4038 5.1838 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6082 5.7616 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8337 3.6040 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9362 3.5420 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8914 2.7238 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8515 2.7335 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2859 1.1759 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3536 1.1654 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8503 -0.8497 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0713 -0.7401 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6504 0.7948 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2855 0.7896 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2199 0.3056 -4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7736 -0.6281 -4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0796 -1.6665 -5.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6858 -2.5374 -5.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5162 -3.2759 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6233 -2.3993 -3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 -3.7994 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3165 -3.8128 -4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018851 (Emericellipsin A)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 -14.095 8.346 0.102 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.606 6.958 0.422 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.200 6.788 -0.172 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.753 5.385 0.179 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.378 5.079 -0.339 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.942 3.681 0.020 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.835 2.608 -0.546 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.336 1.233 -0.133 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.218 0.147 -0.701 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.637 0.257 -0.259 0.00 0.00 C+0 HETATM 11 C UNK 0 -11.026 0.100 -2.171 0.00 0.00 C+0 HETATM 12 O UNK 0 -11.903 0.712 -2.852 0.00 0.00 O+0 HETATM 13 N UNK 0 -9.964 -0.562 -2.806 0.00 0.00 N+0 HETATM 14 C UNK 0 -9.747 -0.598 -4.238 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.010 -1.851 -4.548 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.731 -2.491 -3.228 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.412 -3.177 -3.159 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.908 -1.370 -2.213 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.661 -0.606 -1.966 0.00 0.00 C+0 HETATM 20 O UNK 0 -7.598 0.538 -2.534 0.00 0.00 O+0 HETATM 21 N UNK 0 -6.655 -1.123 -1.165 0.00 0.00 N+0 HETATM 22 C UNK 0 -5.384 -0.533 -0.800 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.407 -0.133 0.665 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.712 -1.229 1.612 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.720 -0.582 3.011 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.800 -2.385 1.692 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.402 -2.155 2.113 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.402 -1.633 3.425 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.636 -3.446 2.148 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.139 -4.462 3.093 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.026 -4.182 3.864 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.577 -5.835 3.121 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.281 -6.668 4.163 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.196 -1.199 -1.262 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.273 -2.345 -1.845 0.00 0.00 O+0 HETATM 36 N UNK 0 -2.846 -0.729 -1.165 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.732 -1.483 -1.684 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.273 -0.814 -3.006 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.562 -1.584 -0.805 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.503 -0.964 0.268 0.00 0.00 O+0 HETATM 41 N UNK 0 0.532 -2.408 -1.177 0.00 0.00 N+0 HETATM 42 C UNK 0 1.724 -2.608 -0.427 0.00 0.00 C+0 HETATM 43 C UNK 0 1.454 -3.132 0.969 0.00 0.00 C+0 HETATM 44 C UNK 0 2.499 -3.745 -1.139 0.00 0.00 C+0 HETATM 45 C UNK 0 2.668 -1.495 -0.352 0.00 0.00 C+0 HETATM 46 O UNK 0 2.494 -0.377 -0.928 0.00 0.00 O+0 HETATM 47 N UNK 0 3.867 -1.617 0.392 0.00 0.00 N+0 HETATM 48 C UNK 0 4.881 -0.557 0.517 0.00 0.00 C+0 HETATM 49 C UNK 0 6.157 -1.101 0.010 0.00 0.00 C+0 HETATM 50 O UNK 0 6.102 -1.770 -1.074 0.00 0.00 O+0 HETATM 51 N UNK 0 7.414 -0.965 0.607 0.00 0.00 N+0 HETATM 52 C UNK 0 8.619 -1.558 0.045 0.00 0.00 C+0 HETATM 53 C UNK 0 8.455 -3.062 -0.052 0.00 0.00 C+0 HETATM 54 C UNK 0 8.943 -1.019 -1.306 0.00 0.00 C+0 HETATM 55 C UNK 0 9.180 0.473 -1.298 0.00 0.00 C+0 HETATM 56 C UNK 0 9.786 -1.351 0.959 0.00 0.00 C+0 HETATM 57 O UNK 0 9.696 -0.602 1.950 0.00 0.00 O+0 HETATM 58 N UNK 0 11.014 -2.019 0.710 0.00 0.00 N+0 HETATM 59 C UNK 0 12.178 -1.910 1.519 0.00 0.00 C+0 HETATM 60 C UNK 0 12.845 -0.582 1.613 0.00 0.00 C+0 HETATM 61 C UNK 0 13.372 -0.157 0.299 0.00 0.00 C+0 HETATM 62 O UNK 0 13.034 -0.726 -0.762 0.00 0.00 O+0 HETATM 63 N UNK 0 14.295 0.917 0.233 0.00 0.00 N+0 HETATM 64 C UNK 0 14.848 1.338 -1.047 0.00 0.00 C+0 HETATM 65 C UNK 0 16.247 0.682 -1.158 0.00 0.00 C+0 HETATM 66 C UNK 0 14.982 2.812 -1.102 0.00 0.00 C+0 HETATM 67 N UNK 0 13.721 3.473 -0.945 0.00 0.00 N+0 HETATM 68 C UNK 0 13.884 4.929 -1.068 0.00 0.00 C+0 HETATM 69 C UNK 0 14.675 5.487 0.104 0.00 0.00 C+0 HETATM 70 O UNK 0 14.792 6.881 -0.087 0.00 0.00 O+0 HETATM 71 C UNK 0 4.924 -0.033 1.915 0.00 0.00 C+0 HETATM 72 C UNK 0 5.331 -0.992 2.970 0.00 0.00 C+0 HETATM 73 C UNK 0 5.485 1.322 2.117 0.00 0.00 C+0 HETATM 74 C UNK 0 4.680 2.387 1.347 0.00 0.00 C+0 HETATM 75 H UNK 0 -13.831 8.619 -0.937 0.00 0.00 H+0 HETATM 76 H UNK 0 -13.559 9.092 0.752 0.00 0.00 H+0 HETATM 77 H UNK 0 -15.180 8.434 0.310 0.00 0.00 H+0 HETATM 78 H UNK 0 -14.262 6.217 -0.078 0.00 0.00 H+0 HETATM 79 H UNK 0 -13.593 6.736 1.497 0.00 0.00 H+0 HETATM 80 H UNK 0 -11.493 7.498 0.302 0.00 0.00 H+0 HETATM 81 H UNK 0 -12.203 6.982 -1.255 0.00 0.00 H+0 HETATM 82 H UNK 0 -12.493 4.627 -0.144 0.00 0.00 H+0 HETATM 83 H UNK 0 -11.727 5.340 1.308 0.00 0.00 H+0 HETATM 84 H UNK 0 -10.404 5.184 -1.441 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.608 5.762 0.103 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.834 3.604 1.133 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.936 3.542 -0.436 0.00 0.00 H+0 HETATM 88 H UNK 0 -10.891 2.724 -1.628 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.851 2.733 -0.127 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.286 1.176 -0.454 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.354 1.165 0.973 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.850 -0.850 -0.300 0.00 0.00 H+0 HETATM 93 H UNK 0 -13.071 -0.740 -0.094 0.00 0.00 H+0 HETATM 94 H UNK 0 -12.650 0.795 0.715 0.00 0.00 H+0 HETATM 95 H UNK 0 -13.286 0.790 -0.999 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.220 0.306 -4.618 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.774 -0.628 -4.711 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.080 -1.667 -5.126 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.686 -2.537 -5.132 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.516 -3.276 -3.026 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.623 -2.399 -3.134 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.369 -3.799 -2.246 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.316 -3.813 -4.077 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.335 -1.834 -1.301 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.805 -2.087 -0.730 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.419 0.476 -1.348 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.184 0.665 0.840 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.450 0.401 0.897 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.734 -1.619 1.401 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.851 0.095 3.042 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.650 -1.346 3.774 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.620 0.071 3.113 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.282 -3.108 2.415 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.758 -2.989 0.747 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.867 -1.433 1.449 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.685 -2.039 3.947 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.560 -3.193 2.371 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.577 -3.905 1.125 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.481 -5.777 3.377 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.717 -6.368 2.148 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.667 -7.453 4.606 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.235 -7.081 3.730 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.630 -5.965 4.969 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.701 0.183 -0.699 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.075 -2.496 -2.056 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.771 0.137 -2.817 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.605 -1.520 -3.550 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.198 -0.731 -3.628 0.00 0.00 H+0 HETATM 129 H UNK 0 0.402 -2.906 -2.123 0.00 0.00 H+0 HETATM 130 H UNK 0 0.613 -3.828 0.891 0.00 0.00 H+0 HETATM 131 H UNK 0 2.410 -3.628 1.309 0.00 0.00 H+0 HETATM 132 H UNK 0 1.232 -2.243 1.595 0.00 0.00 H+0 HETATM 133 H UNK 0 1.801 -4.482 -1.578 0.00 0.00 H+0 HETATM 134 H UNK 0 3.115 -3.285 -1.933 0.00 0.00 H+0 HETATM 135 H UNK 0 3.167 -4.163 -0.371 0.00 0.00 H+0 HETATM 136 H UNK 0 4.058 -2.508 0.891 0.00 0.00 H+0 HETATM 137 H UNK 0 4.556 0.261 -0.144 0.00 0.00 H+0 HETATM 138 H UNK 0 7.538 -0.452 1.481 0.00 0.00 H+0 HETATM 139 H UNK 0 8.965 -3.411 -0.997 0.00 0.00 H+0 HETATM 140 H UNK 0 8.977 -3.595 0.801 0.00 0.00 H+0 HETATM 141 H UNK 0 7.397 -3.332 -0.019 0.00 0.00 H+0 HETATM 142 H UNK 0 8.235 -1.338 -2.077 0.00 0.00 H+0 HETATM 143 H UNK 0 9.930 -1.482 -1.603 0.00 0.00 H+0 HETATM 144 H UNK 0 9.284 0.874 -2.326 0.00 0.00 H+0 HETATM 145 H UNK 0 8.250 0.936 -0.860 0.00 0.00 H+0 HETATM 146 H UNK 0 10.080 0.729 -0.737 0.00 0.00 H+0 HETATM 147 H UNK 0 11.054 -2.647 -0.152 0.00 0.00 H+0 HETATM 148 H UNK 0 11.896 -2.310 2.542 0.00 0.00 H+0 HETATM 149 H UNK 0 12.960 -2.642 1.166 0.00 0.00 H+0 HETATM 150 H UNK 0 12.195 0.224 2.018 0.00 0.00 H+0 HETATM 151 H UNK 0 13.667 -0.694 2.373 0.00 0.00 H+0 HETATM 152 H UNK 0 14.582 1.407 1.080 0.00 0.00 H+0 HETATM 153 H UNK 0 14.274 0.886 -1.858 0.00 0.00 H+0 HETATM 154 H UNK 0 16.814 0.852 -0.230 0.00 0.00 H+0 HETATM 155 H UNK 0 16.747 1.150 -2.022 0.00 0.00 H+0 HETATM 156 H UNK 0 16.082 -0.392 -1.340 0.00 0.00 H+0 HETATM 157 H UNK 0 15.678 3.103 -0.257 0.00 0.00 H+0 HETATM 158 H UNK 0 15.520 3.131 -2.032 0.00 0.00 H+0 HETATM 159 H UNK 0 13.030 3.194 -1.652 0.00 0.00 H+0 HETATM 160 H UNK 0 12.877 5.367 -1.067 0.00 0.00 H+0 HETATM 161 H UNK 0 14.395 5.152 -2.032 0.00 0.00 H+0 HETATM 162 H UNK 0 14.147 5.327 1.058 0.00 0.00 H+0 HETATM 163 H UNK 0 15.703 5.097 0.155 0.00 0.00 H+0 HETATM 164 H UNK 0 15.556 7.070 -0.701 0.00 0.00 H+0 HETATM 165 H UNK 0 3.773 0.144 2.166 0.00 0.00 H+0 HETATM 166 H UNK 0 4.497 -1.394 3.576 0.00 0.00 H+0 HETATM 167 H UNK 0 5.816 -1.878 2.499 0.00 0.00 H+0 HETATM 168 H UNK 0 6.051 -0.537 3.712 0.00 0.00 H+0 HETATM 169 H UNK 0 6.545 1.479 1.995 0.00 0.00 H+0 HETATM 170 H UNK 0 5.271 1.594 3.200 0.00 0.00 H+0 HETATM 171 H UNK 0 5.071 2.524 0.337 0.00 0.00 H+0 HETATM 172 H UNK 0 4.663 3.341 1.908 0.00 0.00 H+0 HETATM 173 H UNK 0 3.636 2.001 1.335 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 80 81 CONECT 4 3 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 11 92 CONECT 10 9 93 94 95 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 18 CONECT 14 13 15 96 97 CONECT 15 14 16 98 99 CONECT 16 15 17 18 100 CONECT 17 16 101 102 103 CONECT 18 16 19 13 104 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 105 CONECT 22 21 23 34 106 CONECT 23 22 24 107 108 CONECT 24 23 25 26 109 CONECT 25 24 110 111 112 CONECT 26 24 27 113 114 CONECT 27 26 28 29 115 CONECT 28 27 116 CONECT 29 27 30 117 118 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 119 120 CONECT 33 32 121 122 123 CONECT 34 22 35 36 CONECT 35 34 CONECT 36 34 37 124 CONECT 37 36 38 39 125 CONECT 38 37 126 127 128 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 129 CONECT 42 41 43 44 45 CONECT 43 42 130 131 132 CONECT 44 42 133 134 135 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 136 CONECT 48 47 49 71 137 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 138 CONECT 52 51 53 54 56 CONECT 53 52 139 140 141 CONECT 54 52 55 142 143 CONECT 55 54 144 145 146 CONECT 56 52 57 58 CONECT 57 56 CONECT 58 56 59 147 CONECT 59 58 60 148 149 CONECT 60 59 61 150 151 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 152 CONECT 64 63 65 66 153 CONECT 65 64 154 155 156 CONECT 66 64 67 157 158 CONECT 67 66 68 159 CONECT 68 67 69 160 161 CONECT 69 68 70 162 163 CONECT 70 69 164 CONECT 71 48 72 73 165 CONECT 72 71 166 167 168 CONECT 73 71 74 169 170 CONECT 74 73 171 172 173 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 10 CONECT 96 14 CONECT 97 14 CONECT 98 15 CONECT 99 15 CONECT 100 16 CONECT 101 17 CONECT 102 17 CONECT 103 17 CONECT 104 18 CONECT 105 21 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 24 CONECT 110 25 CONECT 111 25 CONECT 112 25 CONECT 113 26 CONECT 114 26 CONECT 115 27 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 32 CONECT 120 32 CONECT 121 33 CONECT 122 33 CONECT 123 33 CONECT 124 36 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 38 CONECT 129 41 CONECT 130 43 CONECT 131 43 CONECT 132 43 CONECT 133 44 CONECT 134 44 CONECT 135 44 CONECT 136 47 CONECT 137 48 CONECT 138 51 CONECT 139 53 CONECT 140 53 CONECT 141 53 CONECT 142 54 CONECT 143 54 CONECT 144 55 CONECT 145 55 CONECT 146 55 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 63 CONECT 153 64 CONECT 154 65 CONECT 155 65 CONECT 156 65 CONECT 157 66 CONECT 158 66 CONECT 159 67 CONECT 160 68 CONECT 161 68 CONECT 162 69 CONECT 163 69 CONECT 164 70 CONECT 165 71 CONECT 166 72 CONECT 167 72 CONECT 168 72 CONECT 169 73 CONECT 170 73 CONECT 171 74 CONECT 172 74 CONECT 173 74 MASTER 0 0 0 0 0 0 0 0 173 0 346 0 END SMILES for NP0018851 (Emericellipsin A)[H]OC([H])([H])C([H])([H])N([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([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])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0018851 (Emericellipsin A)InChI=1S/C54H99N9O11/c1-14-18-19-20-21-22-23-37(8)50(72)63-28-25-36(7)45(63)49(71)59-42(31-34(5)30-41(66)32-40(65)16-3)47(69)58-39(10)46(68)61-53(11,12)51(73)60-44(35(6)15-2)48(70)62-54(13,17-4)52(74)56-26-24-43(67)57-38(9)33-55-27-29-64/h34-39,41-42,44-45,55,64,66H,14-33H2,1-13H3,(H,56,74)(H,57,67)(H,58,69)(H,59,71)(H,60,73)(H,61,68)(H,62,70)/t34-,35+,36-,37-,38-,39+,41-,42+,44+,45+,54+/m1/s1 3D Structure for NP0018851 (Emericellipsin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H99N9O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1050.4380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1049.74641 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,6R)-6-hydroxy-N-[(1S)-1-[(1-{[(1S,2S)-1-{[(1S)-1-[(2-{[(2R)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}ethyl)carbamoyl]-1-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2S,3R)-3-methyl-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,6R)-6-hydroxy-N-[(1S)-1-[(1-{[(1S,2S)-1-{[(1S)-1-[(2-{[(2R)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}ethyl)carbamoyl]-1-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2S,3R)-3-methyl-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC[C@@H](C)C(=O)N1CC[C@@H](C)[C@H]1C(=O)N[C@@H](C[C@H](C)CC(O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@](C)(CC)C(=O)NCCC(=O)NC(C)CNCCO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H99N9O11/c1-14-18-19-20-21-22-23-37(8)50(72)63-28-25-36(7)45(63)49(71)59-42(31-34(5)30-41(66)32-40(65)16-3)47(69)58-39(10)46(68)61-53(11,12)51(73)60-44(35(6)15-2)48(70)62-54(13,17-4)52(74)56-26-24-43(67)57-38(9)33-55-27-29-64/h34-39,41-42,44-45,55,64,66H,14-33H2,1-13H3,(H,56,74)(H,57,67)(H,58,69)(H,59,71)(H,60,73)(H,61,68)(H,62,70)/t34-,35+,36-,37-,38?,39+,41?,42+,44+,45+,54+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GCJBTVNZHWUCFO-SUJAVFRLSA-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 | NPA027860 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684088 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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