Showing NP-Card for Friulimicin C (NP0003515)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:44:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003515 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Friulimicin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Friulimicin C is found in Actinoplanes friuliensis and Actinoplanes friuliensis HAG 010964. Based on a literature review very few articles have been published on 2-[16-(1-aminoethyl)-22,28-bis(carboxymethyl)-6,15,18,21,24,27,30,33-octahydroxy-3-[(1-hydroxy-2-{[(3E)-1-hydroxy-10-methyldodec-3-en-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene)amino]-4-methyl-2,12-dioxo-13-(propan-2-yl)-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0⁷,¹¹]Octatriaconta-5,14,17,20,23,26,29,32-octaen-31-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003515 (Friulimicin C)
Mrv1652307012117093D
183185 0 0 0 0 999 V2000
14.2467 1.8694 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1178 0.5275 -3.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8327 -0.1990 -2.9394 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6445 0.5771 -3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5989 -0.7172 -1.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5220 0.3225 -0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3098 -0.3015 0.8805 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1713 0.8160 1.8909 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9012 1.5986 1.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7219 0.7160 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8975 0.4138 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 -0.4935 1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4315 0.1440 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4220 1.0212 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 -0.2176 1.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9450 0.2737 1.3485 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8911 1.4577 2.3562 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9045 2.4546 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1870 2.5205 2.6103 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 3.3051 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -0.7721 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 -1.8155 2.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -0.6286 1.8686 N 0 0 2 0 0 0 0 0 0 0 0 0
0.2578 -0.4814 1.8929 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5345 -1.3561 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 -0.9387 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 -2.5598 1.2251 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -2.6839 1.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1401 -2.6409 2.5160 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2821 -3.2773 3.5093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9386 -3.7639 3.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6323 -3.8244 1.6682 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3007 -5.0276 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 -5.4019 1.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -5.8366 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 -5.5660 -1.3716 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1589 -6.8196 -2.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1172 -6.5580 -3.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 -7.6572 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 -7.9739 -2.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 -8.1538 -0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 -4.3367 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 -3.4375 -2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 -3.8820 -2.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 -4.5835 -2.4917 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6308 -5.1067 -1.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8643 -5.8654 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5562 -6.3400 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2782 -6.0674 -2.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 -3.6642 -3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5937 -3.4779 -4.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0221 -3.0300 -2.7200 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1596 -2.1812 -1.5573 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7802 -0.8786 -1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 -0.0953 -2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0708 -0.4983 -1.5573 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5715 -0.4870 -0.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5567 -1.6477 -0.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0780 -1.6513 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8901 -2.5426 1.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6852 -0.6951 2.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2946 0.7808 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5469 0.7493 0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6053 2.0077 0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1779 2.1731 0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9294 2.7836 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6984 2.5207 -2.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8430 3.6671 -1.5056 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4267 4.6289 -0.5043 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5390 5.6351 -0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8186 6.3554 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3459 6.4955 0.7515 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.1441 5.2624 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0038 5.4351 -2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1133 5.6743 -0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4168 4.9169 0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5172 5.5799 2.2614 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8704 5.7855 2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 4.9442 3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 3.4736 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 2.9718 1.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 2.6436 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 1.4787 -0.7307 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4878 1.2660 -2.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6147 2.4458 -2.3464 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2846 2.9654 -0.9725 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0126 2.4425 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0210 3.1417 -0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 1.3443 0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 0.9561 1.5735 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1224 1.8823 2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0795 1.8766 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3103 2.3237 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6089 2.5730 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2961 0.5804 -4.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9223 -0.1366 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8862 -1.1138 -3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7401 0.4589 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3585 0.2721 -4.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8791 1.6650 -3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6472 -1.3139 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3989 -1.4676 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8452 1.1364 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5542 0.7863 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4307 -0.9765 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2128 -0.8976 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0430 1.5015 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1398 0.4664 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9375 2.1682 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7655 2.3933 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5545 0.3048 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0410 0.8081 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8654 -0.8464 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8496 -1.4100 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4417 -0.9915 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 0.7136 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 1.9413 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1505 1.1169 3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0164 2.8521 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3151 2.2396 3.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 -1.8846 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 -0.6383 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9489 -3.6009 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 -1.8361 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -1.5809 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -3.1508 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 -2.5491 4.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -4.1261 4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -3.1539 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -4.8105 3.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 -3.8505 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 -6.8723 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 -5.4553 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2374 -7.4692 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 -7.0649 -4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -5.4772 -3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -6.9726 -4.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 -8.3515 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0290 -2.8500 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -5.4516 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9257 -5.6539 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 -4.2253 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 -6.7364 -3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9415 -3.1630 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 -2.7005 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 -1.8957 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7569 -0.1785 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7586 -0.6084 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3955 -1.4588 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1237 -2.6078 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7496 -0.8451 3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1066 2.8438 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7898 2.8009 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6440 1.2002 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3213 3.6291 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3179 4.1107 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4667 5.0296 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6459 7.0640 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2009 5.5967 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9253 6.8870 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6527 5.9886 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9652 7.3360 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 6.6769 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 4.9475 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 6.6149 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 5.0795 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 5.8347 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 6.8215 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 5.6728 4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 4.6525 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1205 4.0760 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 0.5566 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 1.5794 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3035 1.2954 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 0.3240 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 3.2294 -2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 2.1858 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1809 4.0806 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 0.6647 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 0.8552 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 2.1817 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 1.3336 3.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 2.7552 2.2786 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 1 0 0 0 0
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8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
16 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 2 0 0 0 0
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27 28 1 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 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
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39 41 1 0 0 0 0
36 42 1 0 0 0 0
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76 80 1 0 0 0 0
80 81 2 0 0 0 0
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86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 24 1 0 0 0 0
32 27 1 0 0 0 0
86 82 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
2 96 1 0 0 0 0
3 97 1 6 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
5101 1 0 0 0 0
5102 1 0 0 0 0
6103 1 0 0 0 0
6104 1 0 0 0 0
7105 1 0 0 0 0
7106 1 0 0 0 0
8107 1 0 0 0 0
8108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 0 0 0 0
11112 1 0 0 0 0
12113 1 0 0 0 0
12114 1 0 0 0 0
15115 1 0 0 0 0
16116 1 6 0 0 0
17117 1 0 0 0 0
17118 1 0 0 0 0
19119 1 0 0 0 0
19120 1 0 0 0 0
23121 1 0 0 0 0
24122 1 1 0 0 0
28123 1 0 0 0 0
28124 1 0 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
30127 1 0 0 0 0
30128 1 0 0 0 0
31129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 1 0 0 0
35132 1 0 0 0 0
36133 1 1 0 0 0
37134 1 6 0 0 0
38135 1 0 0 0 0
38136 1 0 0 0 0
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76164 1 6 0 0 0
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86178 1 6 0 0 0
89179 1 0 0 0 0
90180 1 6 0 0 0
91181 1 0 0 0 0
91182 1 0 0 0 0
91183 1 0 0 0 0
M END
3D MOL for NP0003515 (Friulimicin C)
RDKit 3D
183185 0 0 0 0 0 0 0 0999 V2000
14.2467 1.8694 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1178 0.5275 -3.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8327 -0.1990 -2.9394 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6445 0.5771 -3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5989 -0.7172 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5220 0.3225 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3098 -0.3015 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1713 0.8160 1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9012 1.5986 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7219 0.7160 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8975 0.4138 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 -0.4935 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4315 0.1440 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4220 1.0212 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 -0.2176 1.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9450 0.2737 1.3485 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8911 1.4577 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
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91183 1 0
M END
3D SDF for NP0003515 (Friulimicin C)
Mrv1652307012117093D
183185 0 0 0 0 999 V2000
14.2467 1.8694 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1178 0.5275 -3.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8327 -0.1990 -2.9394 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6445 0.5771 -3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5989 -0.7172 -1.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5220 0.3225 -0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3098 -0.3015 0.8805 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1713 0.8160 1.8909 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9012 1.5986 1.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7219 0.7160 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8975 0.4138 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 -0.4935 1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4315 0.1440 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4220 1.0212 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 -0.2176 1.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9450 0.2737 1.3485 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8911 1.4577 2.3562 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9045 2.4546 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1870 2.5205 2.6103 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 3.3051 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -0.7721 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 -1.8155 2.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2578 -0.4814 1.8929 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.4168 4.9169 0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5172 5.5799 2.2614 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8704 5.7855 2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 4.9442 3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 3.4736 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 2.9718 1.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 2.6436 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 1.4787 -0.7307 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4878 1.2660 -2.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6147 2.4458 -2.3464 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2846 2.9654 -0.9725 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0126 2.4425 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0210 3.1417 -0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 1.3443 0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 0.9561 1.5735 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1224 1.8823 2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0795 1.8766 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3103 2.3237 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6089 2.5730 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2961 0.5804 -4.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9223 -0.1366 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8862 -1.1138 -3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7401 0.4589 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3585 0.2721 -4.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8791 1.6650 -3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6472 -1.3139 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3989 -1.4676 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8452 1.1364 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5542 0.7863 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4307 -0.9765 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2128 -0.8976 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0430 1.5015 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1398 0.4664 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9375 2.1682 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7655 2.3933 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5545 0.3048 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0410 0.8081 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8654 -0.8464 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8496 -1.4100 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4417 -0.9915 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 0.7136 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 1.9413 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1505 1.1169 3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0164 2.8521 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3151 2.2396 3.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 -1.8846 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 -0.6383 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9489 -3.6009 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 -1.8361 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -1.5809 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -3.1508 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 -2.5491 4.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -4.1261 4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -3.1539 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -4.8105 3.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 -3.8505 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 -6.8723 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 -5.4553 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2374 -7.4692 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 -7.0649 -4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -5.4772 -3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -6.9726 -4.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 -8.3515 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0290 -2.8500 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -5.4516 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9257 -5.6539 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 -4.2253 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 -6.7364 -3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9415 -3.1630 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 -2.7005 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 -1.8957 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7569 -0.1785 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7586 -0.6084 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3955 -1.4588 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1237 -2.6078 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7496 -0.8451 3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1066 2.8438 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7898 2.8009 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6440 1.2002 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3213 3.6291 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3179 4.1107 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4667 5.0296 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6459 7.0640 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2009 5.5967 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9253 6.8870 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6527 5.9886 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9652 7.3360 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 6.6769 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 4.9475 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 6.6149 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 5.0795 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 5.8347 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 6.8215 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 5.6728 4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 4.6525 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1205 4.0760 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 0.5566 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 1.5794 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3035 1.2954 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 0.3240 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 3.2294 -2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 2.1858 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1809 4.0806 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 0.6647 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 0.8552 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 2.1817 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 1.3336 3.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 2.7552 2.2786 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 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
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
16 21 1 0 0 0 0
21 22 2 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
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 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 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 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
36 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
45 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
57 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 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
69 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
76 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 24 1 0 0 0 0
32 27 1 0 0 0 0
86 82 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
2 96 1 0 0 0 0
3 97 1 6 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
5101 1 0 0 0 0
5102 1 0 0 0 0
6103 1 0 0 0 0
6104 1 0 0 0 0
7105 1 0 0 0 0
7106 1 0 0 0 0
8107 1 0 0 0 0
8108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 0 0 0 0
11112 1 0 0 0 0
12113 1 0 0 0 0
12114 1 0 0 0 0
15115 1 0 0 0 0
16116 1 6 0 0 0
17117 1 0 0 0 0
17118 1 0 0 0 0
19119 1 0 0 0 0
19120 1 0 0 0 0
23121 1 0 0 0 0
24122 1 1 0 0 0
28123 1 0 0 0 0
28124 1 0 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
30127 1 0 0 0 0
30128 1 0 0 0 0
31129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 1 0 0 0
35132 1 0 0 0 0
36133 1 1 0 0 0
37134 1 6 0 0 0
38135 1 0 0 0 0
38136 1 0 0 0 0
38137 1 0 0 0 0
41138 1 0 0 0 0
44139 1 0 0 0 0
45140 1 6 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
49143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
56147 1 0 0 0 0
57148 1 1 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
61151 1 0 0 0 0
64152 1 0 0 0 0
65153 1 0 0 0 0
65154 1 0 0 0 0
68155 1 0 0 0 0
69156 1 1 0 0 0
70157 1 1 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
75163 1 0 0 0 0
76164 1 6 0 0 0
77165 1 6 0 0 0
78166 1 0 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
79169 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
83172 1 0 0 0 0
83173 1 0 0 0 0
84174 1 0 0 0 0
84175 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
86178 1 6 0 0 0
89179 1 0 0 0 0
90180 1 6 0 0 0
91181 1 0 0 0 0
91182 1 0 0 0 0
91183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003515
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H92N14O19/c1-8-30(4)18-13-11-9-10-12-14-21-40(74)64-34(24-39(60)73)51(83)70-48-33(7)63-52(84)38-20-17-23-72(38)56(88)45(29(2)3)68-55(87)47(32(6)59)67-42(76)28-62-49(81)35(25-43(77)78)65-41(75)27-61-50(82)36(26-44(79)80)66-54(86)46(31(5)58(90)91)69-53(85)37-19-15-16-22-71(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H2,60,73)(H,61,82)(H,62,81)(H,63,84)(H,64,74)(H,65,75)(H,66,86)(H,67,76)(H,68,87)(H,69,85)(H,70,83)(H,77,78)(H,79,80)(H,90,91)/b14-12+/t30-,31-,32-,33+,34+,35+,36-,37-,38+,45-,46-,47+,48-/m0/s1
> <INCHI_KEY>
MDBSKEKVSGDWLT-WYMLVPIESA-N
> <FORMULA>
C58H92N14O19
> <MOLECULAR_WEIGHT>
1289.453
> <EXACT_MASS>
1288.666316798
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
131.73358168868074
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3S,4R,7R,13S,16R,22R,28S,31S,34S)-16-[(1S)-1-aminoethyl]-3-[(2R)-3-carbamoyl-2-[(3E,10S)-10-methyldodec-3-enamido]propanamido]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-(propan-2-yl)-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-31-yl]propanoic acid
> <ALOGPS_LOGP>
-0.49
> <JCHEM_LOGP>
-7.600159434755966
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.5784470306908602
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0826391449630757
> <JCHEM_PKA_STRONGEST_BASIC>
8.32633044043803
> <JCHEM_POLAR_SURFACE_AREA>
512.6299999999998
> <JCHEM_REFRACTIVITY>
317.18160000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,4R,7R,13S,16R,22R,28S,31S,34S)-16-[(1S)-1-aminoethyl]-3-[(2R)-3-carbamoyl-2-[(3E,10S)-10-methyldodec-3-enamido]propanamido]-22,28-bis(carboxymethyl)-13-isopropyl-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-31-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003515 (Friulimicin C)
RDKit 3D
183185 0 0 0 0 0 0 0 0999 V2000
14.2467 1.8694 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1178 0.5275 -3.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8327 -0.1990 -2.9394 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6445 0.5771 -3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5989 -0.7172 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5220 0.3225 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3098 -0.3015 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1713 0.8160 1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9012 1.5986 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7219 0.7160 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8975 0.4138 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 -0.4935 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4315 0.1440 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4220 1.0212 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 -0.2176 1.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9450 0.2737 1.3485 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8911 1.4577 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 2.4546 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1870 2.5205 2.6103 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 3.3051 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -0.7721 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 -1.8155 2.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -0.6286 1.8686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 -0.4814 1.8929 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5345 -1.3561 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 -0.9387 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 -2.5598 1.2251 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -2.6839 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 -2.6409 2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 -3.2773 3.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9386 -3.7639 3.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 -3.8244 1.6682 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3007 -5.0276 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 -5.4019 1.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -5.8366 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 -5.5660 -1.3716 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1589 -6.8196 -2.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1172 -6.5580 -3.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 -7.6572 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 -7.9739 -2.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 -8.1538 -0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 -4.3367 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 -3.4375 -2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 -3.8820 -2.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 -4.5835 -2.4917 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6308 -5.1067 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8643 -5.8654 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5562 -6.3400 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2782 -6.0674 -2.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 -3.6642 -3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5937 -3.4779 -4.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0221 -3.0300 -2.7200 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003515 (Friulimicin C)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 14.247 1.869 -2.547 0.00 0.00 C+0 HETATM 2 C UNK 0 14.118 0.528 -3.153 0.00 0.00 C+0 HETATM 3 C UNK 0 12.833 -0.199 -2.939 0.00 0.00 C+0 HETATM 4 C UNK 0 11.645 0.577 -3.485 0.00 0.00 C+0 HETATM 5 C UNK 0 12.599 -0.717 -1.563 0.00 0.00 C+0 HETATM 6 C UNK 0 12.522 0.323 -0.487 0.00 0.00 C+0 HETATM 7 C UNK 0 12.310 -0.302 0.881 0.00 0.00 C+0 HETATM 8 C UNK 0 12.171 0.816 1.891 0.00 0.00 C+0 HETATM 9 C UNK 0 10.901 1.599 1.568 0.00 0.00 C+0 HETATM 10 C UNK 0 9.722 0.716 1.698 0.00 0.00 C+0 HETATM 11 C UNK 0 8.898 0.414 0.712 0.00 0.00 C+0 HETATM 12 C UNK 0 7.769 -0.494 1.062 0.00 0.00 C+0 HETATM 13 C UNK 0 6.431 0.144 0.786 0.00 0.00 C+0 HETATM 14 O UNK 0 6.422 1.021 -0.101 0.00 0.00 O+0 HETATM 15 N UNK 0 5.287 -0.218 1.478 0.00 0.00 N+0 HETATM 16 C UNK 0 3.945 0.274 1.349 0.00 0.00 C+0 HETATM 17 C UNK 0 3.891 1.458 2.356 0.00 0.00 C+0 HETATM 18 C UNK 0 4.904 2.455 1.955 0.00 0.00 C+0 HETATM 19 N UNK 0 6.187 2.521 2.610 0.00 0.00 N+0 HETATM 20 O UNK 0 4.723 3.305 1.026 0.00 0.00 O+0 HETATM 21 C UNK 0 2.976 -0.772 1.846 0.00 0.00 C+0 HETATM 22 O UNK 0 3.634 -1.815 2.250 0.00 0.00 O+0 HETATM 23 N UNK 0 1.639 -0.629 1.869 0.00 0.00 N+0 HETATM 24 C UNK 0 0.258 -0.481 1.893 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.535 -1.356 0.968 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.639 -0.939 -0.243 0.00 0.00 O+0 HETATM 27 N UNK 0 -1.183 -2.560 1.225 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.665 -2.684 1.079 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.140 -2.641 2.516 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.282 -3.277 3.509 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.939 -3.764 3.182 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.632 -3.824 1.668 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.301 -5.028 1.133 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.363 -5.402 1.767 0.00 0.00 O+0 HETATM 35 N UNK 0 -0.965 -5.837 0.046 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.897 -5.566 -1.372 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.159 -6.820 -2.180 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.117 -6.558 -3.652 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.266 -7.657 -1.744 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.163 -7.974 -2.591 0.00 0.00 O+0 HETATM 41 O UNK 0 -2.420 -8.154 -0.437 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.465 -4.337 -1.864 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.581 -3.438 -2.229 0.00 0.00 O+0 HETATM 44 N UNK 0 -2.778 -3.882 -2.043 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.957 -4.583 -2.492 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.631 -5.107 -1.226 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.864 -5.865 -1.526 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.556 -6.340 -0.600 0.00 0.00 O+0 HETATM 49 O UNK 0 -6.278 -6.067 -2.829 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.903 -3.664 -3.225 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.594 -3.478 -4.459 0.00 0.00 O+0 HETATM 52 N UNK 0 -6.022 -3.030 -2.720 0.00 0.00 N+0 HETATM 53 C UNK 0 -6.160 -2.181 -1.557 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.780 -0.879 -1.972 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.114 -0.095 -2.726 0.00 0.00 O+0 HETATM 56 N UNK 0 -8.071 -0.498 -1.557 0.00 0.00 N+0 HETATM 57 C UNK 0 -8.572 -0.487 -0.203 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.557 -1.648 -0.075 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.078 -1.651 1.302 0.00 0.00 C+0 HETATM 60 O UNK 0 -10.890 -2.543 1.641 0.00 0.00 O+0 HETATM 61 O UNK 0 -9.685 -0.695 2.208 0.00 0.00 O+0 HETATM 62 C UNK 0 -9.295 0.781 0.094 0.00 0.00 C+0 HETATM 63 O UNK 0 -10.547 0.749 0.143 0.00 0.00 O+0 HETATM 64 N UNK 0 -8.605 2.008 0.320 0.00 0.00 N+0 HETATM 65 C UNK 0 -7.178 2.173 0.056 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.929 2.784 -1.274 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.698 2.521 -2.258 0.00 0.00 O+0 HETATM 68 N UNK 0 -5.843 3.667 -1.506 0.00 0.00 N+0 HETATM 69 C UNK 0 -5.427 4.629 -0.504 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.539 5.635 -0.377 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.819 6.355 -1.663 0.00 0.00 C+0 HETATM 72 N UNK 0 -6.346 6.495 0.752 0.00 0.00 N+0 HETATM 73 C UNK 0 -4.144 5.262 -0.911 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.004 5.435 -2.172 0.00 0.00 O+0 HETATM 75 N UNK 0 -3.113 5.674 -0.077 0.00 0.00 N+0 HETATM 76 C UNK 0 -2.417 4.917 0.938 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.517 5.580 2.261 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.870 5.785 2.825 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.615 4.944 3.309 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.736 3.474 0.922 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.302 2.972 1.920 0.00 0.00 O+0 HETATM 82 N UNK 0 -2.426 2.644 -0.177 0.00 0.00 N+0 HETATM 83 C UNK 0 -3.046 1.479 -0.731 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.488 1.266 -2.097 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.615 2.446 -2.346 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.285 2.965 -0.973 0.00 0.00 C+0 HETATM 87 C UNK 0 0.013 2.442 -0.503 0.00 0.00 C+0 HETATM 88 O UNK 0 1.021 3.142 -0.903 0.00 0.00 O+0 HETATM 89 N UNK 0 0.308 1.344 0.282 0.00 0.00 N+0 HETATM 90 C UNK 0 -0.219 0.956 1.573 0.00 0.00 C+0 HETATM 91 C UNK 0 0.122 1.882 2.690 0.00 0.00 C+0 HETATM 92 H UNK 0 15.079 1.877 -1.805 0.00 0.00 H+0 HETATM 93 H UNK 0 13.310 2.324 -2.181 0.00 0.00 H+0 HETATM 94 H UNK 0 14.609 2.573 -3.345 0.00 0.00 H+0 HETATM 95 H UNK 0 14.296 0.580 -4.255 0.00 0.00 H+0 HETATM 96 H UNK 0 14.922 -0.137 -2.733 0.00 0.00 H+0 HETATM 97 H UNK 0 12.886 -1.114 -3.606 0.00 0.00 H+0 HETATM 98 H UNK 0 10.740 0.459 -2.860 0.00 0.00 H+0 HETATM 99 H UNK 0 11.358 0.272 -4.510 0.00 0.00 H+0 HETATM 100 H UNK 0 11.879 1.665 -3.555 0.00 0.00 H+0 HETATM 101 H UNK 0 11.647 -1.314 -1.519 0.00 0.00 H+0 HETATM 102 H UNK 0 13.399 -1.468 -1.349 0.00 0.00 H+0 HETATM 103 H UNK 0 11.845 1.136 -0.709 0.00 0.00 H+0 HETATM 104 H UNK 0 13.554 0.786 -0.405 0.00 0.00 H+0 HETATM 105 H UNK 0 11.431 -0.977 0.884 0.00 0.00 H+0 HETATM 106 H UNK 0 13.213 -0.898 1.153 0.00 0.00 H+0 HETATM 107 H UNK 0 13.043 1.502 1.754 0.00 0.00 H+0 HETATM 108 H UNK 0 12.140 0.466 2.936 0.00 0.00 H+0 HETATM 109 H UNK 0 10.938 2.168 0.642 0.00 0.00 H+0 HETATM 110 H UNK 0 10.765 2.393 2.376 0.00 0.00 H+0 HETATM 111 H UNK 0 9.555 0.305 2.704 0.00 0.00 H+0 HETATM 112 H UNK 0 9.041 0.808 -0.285 0.00 0.00 H+0 HETATM 113 H UNK 0 7.865 -0.846 2.079 0.00 0.00 H+0 HETATM 114 H UNK 0 7.850 -1.410 0.402 0.00 0.00 H+0 HETATM 115 H UNK 0 5.442 -0.992 2.228 0.00 0.00 H+0 HETATM 116 H UNK 0 3.739 0.714 0.405 0.00 0.00 H+0 HETATM 117 H UNK 0 2.919 1.941 2.343 0.00 0.00 H+0 HETATM 118 H UNK 0 4.151 1.117 3.373 0.00 0.00 H+0 HETATM 119 H UNK 0 7.016 2.852 2.083 0.00 0.00 H+0 HETATM 120 H UNK 0 6.315 2.240 3.605 0.00 0.00 H+0 HETATM 121 H UNK 0 1.486 -1.885 2.365 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.116 -0.638 2.956 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.949 -3.601 0.569 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.094 -1.836 0.526 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.369 -1.581 2.744 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.149 -3.151 2.500 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.156 -2.549 4.369 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.830 -4.126 4.021 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.117 -3.154 3.639 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.759 -4.811 3.517 0.00 0.00 H+0 HETATM 131 H UNK 0 0.454 -3.850 1.544 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.693 -6.872 0.265 0.00 0.00 H+0 HETATM 133 H UNK 0 0.263 -5.455 -1.519 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.237 -7.469 -1.992 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.327 -7.065 -4.201 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.154 -5.477 -3.917 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.086 -6.973 -4.069 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.287 -8.351 0.002 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.029 -2.850 -1.829 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.740 -5.452 -3.115 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.926 -5.654 -0.586 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.968 -4.225 -0.599 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.833 -6.736 -3.447 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.941 -3.163 -3.254 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.781 -2.700 -0.817 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.204 -1.896 -1.085 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.757 -0.179 -2.303 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.759 -0.608 0.554 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.396 -1.459 -0.805 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.124 -2.608 -0.371 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.750 -0.845 3.186 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.107 2.844 0.686 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.790 2.801 0.875 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.644 1.200 0.162 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.321 3.629 -2.408 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.318 4.111 0.461 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.467 5.030 -0.151 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.646 7.064 -1.472 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.201 5.597 -2.384 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.925 6.887 -1.996 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.653 5.989 1.610 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.965 7.336 0.679 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.764 6.677 -0.180 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.302 4.947 0.687 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.068 6.615 2.118 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.641 5.080 2.525 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.795 5.835 3.958 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.260 6.822 2.575 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.424 5.673 4.151 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.663 4.652 2.857 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.120 4.076 3.774 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.923 0.557 -0.111 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.149 1.579 -0.837 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.304 1.295 -2.873 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.929 0.324 -2.219 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.145 3.229 -2.941 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.639 2.186 -2.830 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.181 4.081 -1.107 0.00 0.00 H+0 HETATM 179 H UNK 0 1.046 0.665 -0.110 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.335 0.855 1.581 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.749 2.182 3.271 0.00 0.00 H+0 HETATM 182 H UNK 0 0.813 1.334 3.388 0.00 0.00 H+0 HETATM 183 H UNK 0 0.675 2.755 2.279 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 96 CONECT 3 2 4 5 97 CONECT 4 3 98 99 100 CONECT 5 3 6 101 102 CONECT 6 5 7 103 104 CONECT 7 6 8 105 106 CONECT 8 7 9 107 108 CONECT 9 8 10 109 110 CONECT 10 9 11 111 CONECT 11 10 12 112 CONECT 12 11 13 113 114 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 115 CONECT 16 15 17 21 116 CONECT 17 16 18 117 118 CONECT 18 17 19 20 CONECT 19 18 119 120 CONECT 20 18 CONECT 21 16 22 23 CONECT 22 21 CONECT 23 21 24 121 CONECT 24 23 25 90 122 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 32 CONECT 28 27 29 123 124 CONECT 29 28 30 125 126 CONECT 30 29 31 127 128 CONECT 31 30 32 129 130 CONECT 32 31 33 27 131 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 132 CONECT 36 35 37 42 133 CONECT 37 36 38 39 134 CONECT 38 37 135 136 137 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 138 CONECT 42 36 43 44 CONECT 43 42 CONECT 44 42 45 139 CONECT 45 44 46 50 140 CONECT 46 45 47 141 142 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 143 CONECT 50 45 51 52 CONECT 51 50 CONECT 52 50 53 144 CONECT 53 52 54 145 146 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 147 CONECT 57 56 58 62 148 CONECT 58 57 59 149 150 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 151 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 152 CONECT 65 64 66 153 154 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 155 CONECT 69 68 70 73 156 CONECT 70 69 71 72 157 CONECT 71 70 158 159 160 CONECT 72 70 161 162 CONECT 73 69 74 75 CONECT 74 73 CONECT 75 73 76 163 CONECT 76 75 77 80 164 CONECT 77 76 78 79 165 CONECT 78 77 166 167 168 CONECT 79 77 169 170 171 CONECT 80 76 81 82 CONECT 81 80 CONECT 82 80 83 86 CONECT 83 82 84 172 173 CONECT 84 83 85 174 175 CONECT 85 84 86 176 177 CONECT 86 85 87 82 178 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 179 CONECT 90 89 91 24 180 CONECT 91 90 181 182 183 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 2 CONECT 97 3 CONECT 98 4 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 5 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 7 CONECT 107 8 CONECT 108 8 CONECT 109 9 CONECT 110 9 CONECT 111 10 CONECT 112 11 CONECT 113 12 CONECT 114 12 CONECT 115 15 CONECT 116 16 CONECT 117 17 CONECT 118 17 CONECT 119 19 CONECT 120 19 CONECT 121 23 CONECT 122 24 CONECT 123 28 CONECT 124 28 CONECT 125 29 CONECT 126 29 CONECT 127 30 CONECT 128 30 CONECT 129 31 CONECT 130 31 CONECT 131 32 CONECT 132 35 CONECT 133 36 CONECT 134 37 CONECT 135 38 CONECT 136 38 CONECT 137 38 CONECT 138 41 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 46 CONECT 143 49 CONECT 144 52 CONECT 145 53 CONECT 146 53 CONECT 147 56 CONECT 148 57 CONECT 149 58 CONECT 150 58 CONECT 151 61 CONECT 152 64 CONECT 153 65 CONECT 154 65 CONECT 155 68 CONECT 156 69 CONECT 157 70 CONECT 158 71 CONECT 159 71 CONECT 160 71 CONECT 161 72 CONECT 162 72 CONECT 163 75 CONECT 164 76 CONECT 165 77 CONECT 166 78 CONECT 167 78 CONECT 168 78 CONECT 169 79 CONECT 170 79 CONECT 171 79 CONECT 172 83 CONECT 173 83 CONECT 174 84 CONECT 175 84 CONECT 176 85 CONECT 177 85 CONECT 178 86 CONECT 179 89 CONECT 180 90 CONECT 181 91 CONECT 182 91 CONECT 183 91 MASTER 0 0 0 0 0 0 0 0 183 0 370 0 END SMILES for NP0003515 (Friulimicin C)[H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H] INCHI for NP0003515 (Friulimicin C)InChI=1S/C58H92N14O19/c1-8-30(4)18-13-11-9-10-12-14-21-40(74)64-34(24-39(60)73)51(83)70-48-33(7)63-52(84)38-20-17-23-72(38)56(88)45(29(2)3)68-55(87)47(32(6)59)67-42(76)28-62-49(81)35(25-43(77)78)65-41(75)27-61-50(82)36(26-44(79)80)66-54(86)46(31(5)58(90)91)69-53(85)37-19-15-16-22-71(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H2,60,73)(H,61,82)(H,62,81)(H,63,84)(H,64,74)(H,65,75)(H,66,86)(H,67,76)(H,68,87)(H,69,85)(H,70,83)(H,77,78)(H,79,80)(H,90,91)/b14-12+/t30-,31-,32-,33+,34+,35+,36-,37-,38+,45-,46-,47+,48-/m0/s1 3D Structure for NP0003515 (Friulimicin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H92N14O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1289.4530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1288.66632 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(3S,4R,7R,13S,16R,22R,28S,31S,34S)-16-[(1S)-1-aminoethyl]-3-[(2R)-3-carbamoyl-2-[(3E,10S)-10-methyldodec-3-enamido]propanamido]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-(propan-2-yl)-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-31-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(3S,4R,7R,13S,16R,22R,28S,31S,34S)-16-[(1S)-1-aminoethyl]-3-[(2R)-3-carbamoyl-2-[(3E,10S)-10-methyldodec-3-enamido]propanamido]-22,28-bis(carboxymethyl)-13-isopropyl-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-31-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCC\C=C\CC(=O)NC(CC(N)=O)C(=O)NC1C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C2CCCCN2C1=O)C(C)C(O)=O)C(C)N)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H92N14O19/c1-8-30(4)18-13-11-9-10-12-14-21-40(74)64-34(24-39(60)73)51(83)70-48-33(7)63-52(84)38-20-17-23-72(38)56(88)45(29(2)3)68-55(87)47(32(6)59)67-42(76)28-62-49(81)35(25-43(77)78)65-41(75)27-61-50(82)36(26-44(79)80)66-54(86)46(31(5)58(90)91)69-53(85)37-19-15-16-22-71(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H2,60,73)(H,61,82)(H,62,81)(H,63,84)(H,64,74)(H,65,75)(H,66,86)(H,67,76)(H,68,87)(H,69,85)(H,70,83)(H,77,78)(H,79,80)(H,90,91)/b14-12+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MDBSKEKVSGDWLT-WYMLVPIESA-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 | NPA009685 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444143 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585781 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
