Showing NP-Card for Empedopeptin (NP0021872)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:07:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Empedopeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Empedopeptin is found in Empedobacter and Empedobacter haloabium nov. sp. ATCC 31962. Empedopeptin was first documented in 1984 (PMID: 6501109). Based on a literature review very few articles have been published on (2S)-2-[(3R,6S,13S,16R,19S,20R,25S,28R,31R,34R)-31-(3-carbamimidamidopropyl)-16-[(S)-carboxy(hydroxy)methyl]-5,18,20,27,30,33-hexahydroxy-3,25-bis(hydroxymethyl)-2,11,15,24-tetraoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octaazatetracyclo[32.3.0.0⁶,¹⁰.0¹⁹,²³]Heptatriaconta-4,17,26,29,32-pentaen-28-yl]-2-hydroxyacetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021872 (Empedopeptin)
Mrv1652307042108023D
158161 0 0 0 0 999 V2000
13.8315 2.4198 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4031 1.5150 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1736 2.0235 1.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9756 2.1361 0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6013 0.8062 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2598 -0.2258 0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1125 0.1275 1.5483 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8121 0.3504 0.7761 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7595 0.6872 1.7725 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4126 0.9462 1.1067 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9716 -0.2499 0.3687 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6243 -0.1911 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5839 0.8954 -1.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6402 2.2949 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 2.9802 -1.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 3.0530 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 4.5372 0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3484 4.5162 1.6778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1096 3.7121 2.1357 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0441 2.6507 1.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6759 2.3527 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 1.0850 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 3.1858 0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 4.1642 0.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4983 3.8276 2.3503 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2111 4.9556 2.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 4.5504 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8374 5.7406 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1525 3.7142 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 3.9284 -1.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7092 2.5731 -2.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.9511 2.4360 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 2.6336 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1605 2.3297 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7847 1.2564 -1.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2346 1.4302 -1.2108 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2106 1.4584 -0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0824 2.4406 0.9563 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9305 2.2332 1.8087 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0669 2.2332 3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3471 2.4389 3.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9316 2.0215 3.9057 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5594 -0.0828 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9226 -0.0550 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9903 -1.3145 -0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 -1.8000 -2.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9062 -2.8458 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7492 -3.3428 -3.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7389 -1.6766 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4938 -2.2581 -2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 -2.4360 -3.8978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3549 -2.5229 -1.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -3.5516 -0.9123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2954 -4.4390 -0.6481 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6591 -5.0683 -1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -4.5453 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 -4.6428 -2.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 -5.3334 -0.8265 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -6.8118 -0.6818 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7280 -7.2262 -0.6108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0542 -5.9467 -0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2157 -5.7634 -2.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -4.9616 -0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5026 -3.5790 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3168 -2.7724 -0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0504 -3.2952 -0.4092 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0137 -3.3727 0.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2992 -3.6588 0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -4.4782 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -5.4256 1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6217 -2.0995 -2.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -1.4021 -1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8544 2.1455 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1591 2.2739 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8110 3.4968 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2673 0.4898 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2176 1.4697 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4345 3.0108 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9568 1.3526 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2706 2.7971 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1643 2.6142 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7818 0.9096 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4817 0.4183 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1453 -0.3939 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0177 -1.1644 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9170 -0.7183 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3518 0.9956 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9856 1.2204 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6515 -0.5720 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 1.6257 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5815 -0.1184 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 1.8495 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 1.1812 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.4949 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -1.1609 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 -0.1602 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 0.7133 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.6229 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 5.0143 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 4.9545 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 3.9358 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 5.5276 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 3.3347 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 4.4419 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 1.7299 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 3.0957 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 5.1252 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6785 3.6932 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 2.9923 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5838 5.7302 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 4.2932 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 4.6877 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 2.3865 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 2.6089 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 0.6654 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 1.2671 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 1.8795 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7646 3.2309 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 1.1389 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6302 0.6828 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3567 2.4033 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2823 1.6001 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3203 0.4472 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9970 2.5069 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9909 3.4792 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0888 1.7294 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5586 3.3187 4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3595 2.8283 4.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6678 1.0642 4.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4956 -1.9641 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1630 -0.9316 -2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9027 -3.6361 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9453 -4.3204 -3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1793 -2.2156 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 -1.8569 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -3.1933 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0147 -5.2475 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 -3.8676 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4919 -5.5844 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 -7.3219 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -7.1128 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 -7.7667 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 -7.9243 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 -5.9968 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 -5.9798 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -5.2927 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 -2.2655 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 -4.1917 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 -2.4299 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 -4.0642 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -4.2690 3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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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
57 60 1 0 0 0 0
60 61 2 0 0 0 0
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63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
71 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 12 1 0 0 0 0
20 16 1 0 0 0 0
33 29 1 0 0 0 0
67 62 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
6 91 1 0 0 0 0
6 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
9 97 1 0 0 0 0
9 98 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 1 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 1 0 0 0
23113 1 0 0 0 0
24114 1 1 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
26117 1 0 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
33124 1 1 0 0 0
36125 1 0 0 0 0
37126 1 6 0 0 0
38127 1 0 0 0 0
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40131 1 0 0 0 0
40132 1 0 0 0 0
43133 1 0 0 0 0
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44136 1 0 0 0 0
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48138 1 6 0 0 0
49139 1 1 0 0 0
50140 1 0 0 0 0
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73157 1 0 0 0 0
76158 1 0 0 0 0
M END
3D MOL for NP0021872 (Empedopeptin)
RDKit 3D
158161 0 0 0 0 0 0 0 0999 V2000
13.8315 2.4198 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4031 1.5150 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1736 2.0235 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9756 2.1361 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6013 0.8062 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2598 -0.2258 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1125 0.1275 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8121 0.3504 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 0.6872 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 0.9462 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 -0.2499 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 -0.1911 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5839 0.8954 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 2.2949 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 2.9802 -1.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 3.0530 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 4.5372 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 4.5162 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 3.7121 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 2.6507 1.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6759 2.3527 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 1.0850 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 3.1858 0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 4.1642 0.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4983 3.8276 2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2111 4.9556 2.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 4.5504 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8374 5.7406 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1525 3.7142 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 3.9284 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 2.5731 -2.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4764 1.6050 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5684 2.3488 -0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9511 2.4360 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 2.6336 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1605 2.3297 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7847 1.2564 -1.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2346 1.4302 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0824 2.4406 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9305 2.2332 1.8087 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0669 2.2332 3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3471 2.4389 3.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9316 2.0215 3.9057 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5594 -0.0828 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9226 -0.0550 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9903 -1.3145 -0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 -1.8000 -2.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9062 -2.8458 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7492 -3.3428 -3.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2278 -2.1813 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2065 -4.6428 -2.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7280 -7.2262 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -5.9467 -0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2157 -5.7634 -2.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0137 -3.3727 0.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2992 -3.6588 0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -4.4782 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -5.4256 1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -4.5537 2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6217 -2.0995 -2.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -1.4021 -1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8544 2.1455 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1591 2.2739 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8110 3.4968 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2673 0.4898 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2176 1.4697 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4345 3.0108 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9568 1.3526 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2706 2.7971 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1643 2.6142 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7818 0.9096 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4817 0.4183 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1453 -0.3939 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0177 -1.1644 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9170 -0.7183 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3518 0.9956 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9856 1.2204 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6515 -0.5720 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 1.6257 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5815 -0.1184 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 1.8495 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 1.1812 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.4949 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -1.1609 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 -0.1602 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 0.7133 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.6229 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 5.0143 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 4.9545 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 3.9358 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 5.5276 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 3.3347 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 4.4419 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 1.7299 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6785 3.6932 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2307 4.6877 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 2.3865 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 2.6089 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 0.6654 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 1.2671 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 1.8795 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7646 3.2309 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0888 1.7294 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0131 -5.9968 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0040 -2.4299 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 -4.0642 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -4.2690 3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 3
42 43 1 0
42 44 1 0
37 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 2 0
51 53 1 0
48 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 2 0
74 76 1 0
71 77 1 0
77 78 2 0
77 79 1 0
79 12 1 0
20 16 1 0
33 29 1 0
67 62 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 0
3 86 1 0
4 87 1 0
4 88 1 0
5 89 1 0
5 90 1 0
6 91 1 0
6 92 1 0
7 93 1 0
7 94 1 0
8 95 1 0
8 96 1 0
9 97 1 0
9 98 1 0
10 99 1 0
10100 1 0
11101 1 0
11102 1 0
12103 1 1
13104 1 0
13105 1 0
17106 1 0
17107 1 0
18108 1 0
18109 1 0
19110 1 0
19111 1 0
20112 1 1
23113 1 0
24114 1 1
25115 1 0
25116 1 0
26117 1 0
30118 1 0
30119 1 0
31120 1 0
31121 1 0
32122 1 0
32123 1 0
33124 1 1
36125 1 0
37126 1 6
38127 1 0
38128 1 0
39129 1 0
39130 1 0
40131 1 0
40132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
47137 1 0
48138 1 6
49139 1 1
50140 1 0
53141 1 0
56142 1 0
57143 1 1
58144 1 0
58145 1 0
59146 1 0
63147 1 0
63148 1 0
64149 1 0
64150 1 0
65151 1 1
66152 1 0
67153 1 1
70154 1 0
71155 1 6
72156 1 1
73157 1 0
76158 1 0
M END
3D SDF for NP0021872 (Empedopeptin)
Mrv1652307042108023D
158161 0 0 0 0 999 V2000
13.8315 2.4198 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4031 1.5150 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1736 2.0235 1.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9756 2.1361 0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6013 0.8062 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2598 -0.2258 0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1125 0.1275 1.5483 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8121 0.3504 0.7761 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7595 0.6872 1.7725 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4126 0.9462 1.1067 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9716 -0.2499 0.3687 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6243 -0.1911 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5839 0.8954 -1.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6402 2.2949 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 2.9802 -1.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 3.0530 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 4.5372 0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3484 4.5162 1.6778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1096 3.7121 2.1357 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0441 2.6507 1.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6759 2.3527 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 1.0850 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 3.1858 0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 4.1642 0.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4983 3.8276 2.3503 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2111 4.9556 2.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 4.5504 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8374 5.7406 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1525 3.7142 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 3.9284 -1.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7092 2.5731 -2.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4764 1.6050 -1.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5684 2.3488 -0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9511 2.4360 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 2.6336 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1605 2.3297 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7847 1.2564 -1.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2346 1.4302 -1.2108 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2106 1.4584 -0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0824 2.4406 0.9563 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9305 2.2332 1.8087 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0669 2.2332 3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3471 2.4389 3.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9316 2.0215 3.9057 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5594 -0.0828 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9226 -0.0550 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9903 -1.3145 -0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 -1.8000 -2.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9062 -2.8458 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7492 -3.3428 -3.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2278 -2.1813 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9303 -2.0710 -3.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7389 -1.6766 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4938 -2.2581 -2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 -2.4360 -3.8978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3549 -2.5229 -1.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -3.5516 -0.9123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2954 -4.4390 -0.6481 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6591 -5.0683 -1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -4.5453 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 -4.6428 -2.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 -5.3334 -0.8265 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -6.8118 -0.6818 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7280 -7.2262 -0.6108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0542 -5.9467 -0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2157 -5.7634 -2.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -4.9616 -0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5026 -3.5790 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3168 -2.7724 -0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 -3.0194 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0504 -3.2952 -0.4092 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0137 -3.3727 0.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2992 -3.6588 0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -4.4782 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -5.4256 1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -4.5537 2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 -2.1592 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 -2.0995 -2.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -1.4021 -1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8544 2.1455 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1591 2.2739 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8110 3.4968 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2673 0.4898 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2176 1.4697 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4345 3.0108 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9568 1.3526 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2706 2.7971 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1643 2.6142 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7818 0.9096 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4817 0.4183 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1453 -0.3939 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0177 -1.1644 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9170 -0.7183 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3518 0.9956 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9856 1.2204 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6515 -0.5720 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 1.6257 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5815 -0.1184 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 1.8495 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 1.1812 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.4949 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -1.1609 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 -0.1602 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 0.7133 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.6229 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 5.0143 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 4.9545 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 3.9358 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 5.5276 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 3.3347 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 4.4419 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 1.7299 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 3.0957 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2823 1.6001 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3203 0.4472 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9970 2.5069 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9909 3.4792 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0888 1.7294 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5586 3.3187 4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3595 2.8283 4.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5160 -1.8569 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -3.1933 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0147 -5.2475 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 -3.8676 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4919 -5.5844 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 -7.3219 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -7.1128 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 -7.7667 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 -7.9243 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 -5.9968 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 -5.9798 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -5.2927 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 -2.2655 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 -4.1917 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 -2.4299 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 -4.0642 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -4.2690 3.2093 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 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
19 20 1 0 0 0 0
20 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 1 0 0 0 0
24 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 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
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 3 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
37 45 1 0 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 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
48 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
57 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
71 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 12 1 0 0 0 0
20 16 1 0 0 0 0
33 29 1 0 0 0 0
67 62 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
6 91 1 0 0 0 0
6 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
9 97 1 0 0 0 0
9 98 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 1 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 1 0 0 0
23113 1 0 0 0 0
24114 1 1 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
26117 1 0 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
33124 1 1 0 0 0
36125 1 0 0 0 0
37126 1 6 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
47137 1 0 0 0 0
48138 1 6 0 0 0
49139 1 1 0 0 0
50140 1 0 0 0 0
53141 1 0 0 0 0
56142 1 0 0 0 0
57143 1 1 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
59146 1 0 0 0 0
63147 1 0 0 0 0
63148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 1 0 0 0
66152 1 0 0 0 0
67153 1 1 0 0 0
70154 1 0 0 0 0
71155 1 6 0 0 0
72156 1 1 0 0 0
73157 1 0 0 0 0
76158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021872
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(O[H])[C@@]1([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])(N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])[C@@]([H])(OC1=O)C([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])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]2([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)/t26-,27+,28+,29-,30-,31+,32+,34+,35+,36-,37-,38-/m0/s1
> <INCHI_KEY>
WSCOCOSDPASNLN-KWFINCGOSA-N
> <FORMULA>
C49H79N11O19
> <MOLECULAR_WEIGHT>
1126.229
> <EXACT_MASS>
1125.555369368
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
114.43446674590753
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3R,6S,13S,16R,19S,20R,25S,28R,31R,34R)-16-[(S)-carboxy(hydroxy)methyl]-31-{3-[(diaminomethylidene)amino]propyl}-20-hydroxy-3,25-bis(hydroxymethyl)-2,5,11,15,18,24,27,30,33-nonaoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octaazatetracyclo[32.3.0.0^{6,10}.0^{19,23}]heptatriacontan-28-yl]-2-hydroxyacetic acid
> <ALOGPS_LOGP>
-0.74
> <JCHEM_LOGP>
-7.499923963955789
> <ALOGPS_LOGS>
-3.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.378957749679037
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.776013410093332
> <JCHEM_PKA_STRONGEST_BASIC>
11.192357554350211
> <JCHEM_POLAR_SURFACE_AREA>
472.88000000000005
> <JCHEM_REFRACTIVITY>
269.63690000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.47e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(3R,6S,13S,16R,19S,20R,25S,28R,31R,34R)-16-[(S)-carboxy(hydroxy)methyl]-31-{3-[(diaminomethylidene)amino]propyl}-20-hydroxy-3,25-bis(hydroxymethyl)-2,5,11,15,18,24,27,30,33-nonaoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octaazatetracyclo[32.3.0.0^{6,10}.0^{19,23}]heptatriacontan-28-yl](hydroxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021872 (Empedopeptin)
RDKit 3D
158161 0 0 0 0 0 0 0 0999 V2000
13.8315 2.4198 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4031 1.5150 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1736 2.0235 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9756 2.1361 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6013 0.8062 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2598 -0.2258 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1125 0.1275 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8121 0.3504 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 0.6872 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 0.9462 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 -0.2499 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 -0.1911 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5839 0.8954 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 2.2949 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 2.9802 -1.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 3.0530 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 4.5372 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 4.5162 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 3.7121 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 2.6507 1.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6759 2.3527 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 1.0850 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 3.1858 0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 4.1642 0.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4983 3.8276 2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2111 4.9556 2.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 4.5504 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8374 5.7406 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1525 3.7142 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 3.9284 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 2.5731 -2.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4764 1.6050 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5684 2.3488 -0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9511 2.4360 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 2.6336 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1605 2.3297 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7847 1.2564 -1.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2346 1.4302 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2106 1.4584 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0824 2.4406 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9305 2.2332 1.8087 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0669 2.2332 3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3471 2.4389 3.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9316 2.0215 3.9057 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5594 -0.0828 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9226 -0.0550 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9903 -1.3145 -0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 -1.8000 -2.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9062 -2.8458 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7492 -3.3428 -3.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2278 -2.1813 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9303 -2.0710 -3.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7389 -1.6766 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4938 -2.2581 -2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 -2.4360 -3.8978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3549 -2.5229 -1.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -3.5516 -0.9123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2954 -4.4390 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6591 -5.0683 -1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -4.5453 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 -4.6428 -2.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 -5.3334 -0.8265 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -6.8118 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 -7.2262 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -5.9467 -0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2157 -5.7634 -2.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -4.9616 -0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5026 -3.5790 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3168 -2.7724 -0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 -3.0194 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0504 -3.2952 -0.4092 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0137 -3.3727 0.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2992 -3.6588 0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -4.4782 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -5.4256 1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -4.5537 2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 -2.1592 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 -2.0995 -2.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -1.4021 -1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8544 2.1455 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1591 2.2739 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8110 3.4968 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2673 0.4898 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2176 1.4697 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4345 3.0108 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9568 1.3526 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2706 2.7971 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1643 2.6142 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7818 0.9096 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4817 0.4183 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1453 -0.3939 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0177 -1.1644 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9170 -0.7183 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3518 0.9956 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9856 1.2204 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6515 -0.5720 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 1.6257 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5815 -0.1184 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 1.8495 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 1.1812 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.4949 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -1.1609 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 -0.1602 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 0.7133 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.6229 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 5.0143 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 4.9545 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 3.9358 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 5.5276 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 3.3347 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 4.4419 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 1.7299 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 3.0957 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 5.1252 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6785 3.6932 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 2.9923 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5838 5.7302 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 4.2932 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 4.6877 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 2.3865 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 2.6089 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 0.6654 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 1.2671 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 1.8795 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7646 3.2309 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 1.1389 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6302 0.6828 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3567 2.4033 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2823 1.6001 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3203 0.4472 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9970 2.5069 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9909 3.4792 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0888 1.7294 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5586 3.3187 4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3595 2.8283 4.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6678 1.0642 4.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4956 -1.9641 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1630 -0.9316 -2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9027 -3.6361 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9453 -4.3204 -3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1793 -2.2156 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 -1.8569 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -3.1933 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0147 -5.2475 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 -3.8676 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4919 -5.5844 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 -7.3219 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -7.1128 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 -7.7667 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 -7.9243 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 -5.9968 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 -5.9798 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -5.2927 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 -2.2655 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 -4.1917 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 -2.4299 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 -4.0642 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -4.2690 3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 3
42 43 1 0
42 44 1 0
37 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 2 0
51 53 1 0
48 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 2 0
74 76 1 0
71 77 1 0
77 78 2 0
77 79 1 0
79 12 1 0
20 16 1 0
33 29 1 0
67 62 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 0
3 86 1 0
4 87 1 0
4 88 1 0
5 89 1 0
5 90 1 0
6 91 1 0
6 92 1 0
7 93 1 0
7 94 1 0
8 95 1 0
8 96 1 0
9 97 1 0
9 98 1 0
10 99 1 0
10100 1 0
11101 1 0
11102 1 0
12103 1 1
13104 1 0
13105 1 0
17106 1 0
17107 1 0
18108 1 0
18109 1 0
19110 1 0
19111 1 0
20112 1 1
23113 1 0
24114 1 1
25115 1 0
25116 1 0
26117 1 0
30118 1 0
30119 1 0
31120 1 0
31121 1 0
32122 1 0
32123 1 0
33124 1 1
36125 1 0
37126 1 6
38127 1 0
38128 1 0
39129 1 0
39130 1 0
40131 1 0
40132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
47137 1 0
48138 1 6
49139 1 1
50140 1 0
53141 1 0
56142 1 0
57143 1 1
58144 1 0
58145 1 0
59146 1 0
63147 1 0
63148 1 0
64149 1 0
64150 1 0
65151 1 1
66152 1 0
67153 1 1
70154 1 0
71155 1 6
72156 1 1
73157 1 0
76158 1 0
M END
PDB for NP0021872 (Empedopeptin)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 13.832 2.420 -0.706 0.00 0.00 C+0 HETATM 2 C UNK 0 13.403 1.515 0.435 0.00 0.00 C+0 HETATM 3 C UNK 0 12.174 2.023 1.119 0.00 0.00 C+0 HETATM 4 C UNK 0 10.976 2.136 0.218 0.00 0.00 C+0 HETATM 5 C UNK 0 10.601 0.806 -0.365 0.00 0.00 C+0 HETATM 6 C UNK 0 10.260 -0.226 0.663 0.00 0.00 C+0 HETATM 7 C UNK 0 9.113 0.128 1.548 0.00 0.00 C+0 HETATM 8 C UNK 0 7.812 0.350 0.776 0.00 0.00 C+0 HETATM 9 C UNK 0 6.760 0.687 1.773 0.00 0.00 C+0 HETATM 10 C UNK 0 5.413 0.946 1.107 0.00 0.00 C+0 HETATM 11 C UNK 0 4.972 -0.250 0.369 0.00 0.00 C+0 HETATM 12 C UNK 0 3.624 -0.191 -0.302 0.00 0.00 C+0 HETATM 13 C UNK 0 3.584 0.895 -1.318 0.00 0.00 C+0 HETATM 14 C UNK 0 3.640 2.295 -0.941 0.00 0.00 C+0 HETATM 15 O UNK 0 4.525 2.980 -1.649 0.00 0.00 O+0 HETATM 16 N UNK 0 2.952 3.053 0.007 0.00 0.00 N+0 HETATM 17 C UNK 0 2.974 4.537 0.181 0.00 0.00 C+0 HETATM 18 C UNK 0 3.348 4.516 1.678 0.00 0.00 C+0 HETATM 19 C UNK 0 2.110 3.712 2.136 0.00 0.00 C+0 HETATM 20 C UNK 0 2.044 2.651 1.055 0.00 0.00 C+0 HETATM 21 C UNK 0 0.676 2.353 0.575 0.00 0.00 C+0 HETATM 22 O UNK 0 0.435 1.085 0.474 0.00 0.00 O+0 HETATM 23 N UNK 0 -0.371 3.186 0.222 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.116 4.164 0.950 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.498 3.828 2.350 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.211 4.956 2.839 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.392 4.550 0.266 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.837 5.741 0.474 0.00 0.00 O+0 HETATM 29 N UNK 0 -3.152 3.714 -0.592 0.00 0.00 N+0 HETATM 30 C UNK 0 -3.727 3.928 -1.915 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.709 2.573 -2.587 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.476 1.605 -1.490 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.568 2.349 -0.231 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.951 2.436 0.377 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.899 2.634 1.626 0.00 0.00 O+0 HETATM 36 N UNK 0 -6.160 2.330 -0.274 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.785 1.256 -1.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.235 1.430 -1.211 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.211 1.458 -0.133 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.082 2.441 0.956 0.00 0.00 C+0 HETATM 41 N UNK 0 -7.931 2.233 1.809 0.00 0.00 N+0 HETATM 42 C UNK 0 -8.067 2.233 3.101 0.00 0.00 C+0 HETATM 43 N UNK 0 -9.347 2.439 3.662 0.00 0.00 N+0 HETATM 44 N UNK 0 -6.932 2.022 3.906 0.00 0.00 N+0 HETATM 45 C UNK 0 -6.559 -0.083 -0.364 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.923 -0.055 0.745 0.00 0.00 O+0 HETATM 47 N UNK 0 -6.990 -1.315 -0.893 0.00 0.00 N+0 HETATM 48 C UNK 0 -6.838 -1.800 -2.212 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.906 -2.846 -2.507 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.749 -3.343 -3.804 0.00 0.00 O+0 HETATM 51 C UNK 0 -9.228 -2.181 -2.393 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.930 -2.071 -3.426 0.00 0.00 O+0 HETATM 53 O UNK 0 -9.739 -1.677 -1.223 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.494 -2.258 -2.614 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.386 -2.436 -3.898 0.00 0.00 O+0 HETATM 56 N UNK 0 -4.355 -2.523 -1.882 0.00 0.00 N+0 HETATM 57 C UNK 0 -4.048 -3.552 -0.912 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.295 -4.439 -0.648 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.659 -5.068 -1.842 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.084 -4.545 -1.485 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.207 -4.643 -2.768 0.00 0.00 O+0 HETATM 62 N UNK 0 -2.128 -5.333 -0.827 0.00 0.00 N+0 HETATM 63 C UNK 0 -2.144 -6.812 -0.682 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.728 -7.226 -0.611 0.00 0.00 C+0 HETATM 65 C UNK 0 0.054 -5.947 -0.769 0.00 0.00 C+0 HETATM 66 O UNK 0 0.216 -5.763 -2.141 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.914 -4.962 -0.158 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.503 -3.579 -0.291 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.317 -2.772 -0.812 0.00 0.00 O+0 HETATM 70 N UNK 0 0.724 -3.019 0.102 0.00 0.00 N+0 HETATM 71 C UNK 0 2.050 -3.295 -0.409 0.00 0.00 C+0 HETATM 72 C UNK 0 3.014 -3.373 0.747 0.00 0.00 C+0 HETATM 73 O UNK 0 4.299 -3.659 0.288 0.00 0.00 O+0 HETATM 74 C UNK 0 2.591 -4.478 1.629 0.00 0.00 C+0 HETATM 75 O UNK 0 3.388 -5.426 1.833 0.00 0.00 O+0 HETATM 76 O UNK 0 1.365 -4.554 2.259 0.00 0.00 O+0 HETATM 77 C UNK 0 2.426 -2.159 -1.346 0.00 0.00 C+0 HETATM 78 O UNK 0 1.622 -2.099 -2.321 0.00 0.00 O+0 HETATM 79 O UNK 0 3.478 -1.402 -1.074 0.00 0.00 O+0 HETATM 80 H UNK 0 14.854 2.146 -1.026 0.00 0.00 H+0 HETATM 81 H UNK 0 13.159 2.274 -1.550 0.00 0.00 H+0 HETATM 82 H UNK 0 13.811 3.497 -0.371 0.00 0.00 H+0 HETATM 83 H UNK 0 13.267 0.490 0.042 0.00 0.00 H+0 HETATM 84 H UNK 0 14.218 1.470 1.172 0.00 0.00 H+0 HETATM 85 H UNK 0 12.434 3.011 1.580 0.00 0.00 H+0 HETATM 86 H UNK 0 11.957 1.353 1.986 0.00 0.00 H+0 HETATM 87 H UNK 0 11.271 2.797 -0.642 0.00 0.00 H+0 HETATM 88 H UNK 0 10.164 2.614 0.774 0.00 0.00 H+0 HETATM 89 H UNK 0 9.782 0.910 -1.110 0.00 0.00 H+0 HETATM 90 H UNK 0 11.482 0.418 -0.932 0.00 0.00 H+0 HETATM 91 H UNK 0 11.145 -0.394 1.324 0.00 0.00 H+0 HETATM 92 H UNK 0 10.018 -1.164 0.109 0.00 0.00 H+0 HETATM 93 H UNK 0 8.917 -0.718 2.235 0.00 0.00 H+0 HETATM 94 H UNK 0 9.352 0.996 2.203 0.00 0.00 H+0 HETATM 95 H UNK 0 7.986 1.220 0.127 0.00 0.00 H+0 HETATM 96 H UNK 0 7.652 -0.572 0.204 0.00 0.00 H+0 HETATM 97 H UNK 0 7.007 1.626 2.315 0.00 0.00 H+0 HETATM 98 H UNK 0 6.582 -0.118 2.518 0.00 0.00 H+0 HETATM 99 H UNK 0 5.555 1.849 0.492 0.00 0.00 H+0 HETATM 100 H UNK 0 4.646 1.181 1.882 0.00 0.00 H+0 HETATM 101 H UNK 0 5.774 -0.495 -0.389 0.00 0.00 H+0 HETATM 102 H UNK 0 5.008 -1.161 1.047 0.00 0.00 H+0 HETATM 103 H UNK 0 2.869 -0.160 0.489 0.00 0.00 H+0 HETATM 104 H UNK 0 2.709 0.713 -2.049 0.00 0.00 H+0 HETATM 105 H UNK 0 4.451 0.623 -2.031 0.00 0.00 H+0 HETATM 106 H UNK 0 3.799 5.014 -0.323 0.00 0.00 H+0 HETATM 107 H UNK 0 1.977 4.955 0.057 0.00 0.00 H+0 HETATM 108 H UNK 0 4.272 3.936 1.797 0.00 0.00 H+0 HETATM 109 H UNK 0 3.358 5.528 2.076 0.00 0.00 H+0 HETATM 110 H UNK 0 2.295 3.335 3.140 0.00 0.00 H+0 HETATM 111 H UNK 0 1.319 4.442 2.135 0.00 0.00 H+0 HETATM 112 H UNK 0 2.410 1.730 1.612 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.711 3.096 -0.802 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.513 5.125 0.900 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.679 3.693 3.065 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.212 2.992 2.445 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.584 5.730 2.940 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.784 4.293 -1.788 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.231 4.688 -2.515 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.630 2.386 -3.174 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.879 2.609 -3.342 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.046 0.665 -1.562 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.399 1.267 -1.595 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.889 1.880 0.500 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.765 3.231 -0.281 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.339 1.139 -2.024 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.630 0.683 -1.992 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.357 2.403 -1.836 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.282 1.600 -0.547 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.320 0.447 0.386 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.997 2.507 1.602 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.991 3.479 0.529 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.089 1.729 3.577 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.559 3.319 4.170 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.359 2.828 4.207 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.668 1.064 4.198 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.496 -1.964 -0.205 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.163 -0.932 -2.892 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.903 -3.636 -1.740 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.945 -4.320 -3.751 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.179 -2.216 -0.493 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.516 -1.857 -2.050 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.803 -3.193 0.084 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.015 -5.247 0.057 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.106 -3.868 -0.173 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.492 -5.584 -1.746 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.587 -7.322 -1.553 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.630 -7.113 0.271 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.456 -7.767 0.323 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.421 -7.924 -1.434 0.00 0.00 H+0 HETATM 151 H UNK 0 1.013 -5.997 -0.213 0.00 0.00 H+0 HETATM 152 H UNK 0 1.137 -5.980 -2.417 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.044 -5.293 0.906 0.00 0.00 H+0 HETATM 154 H UNK 0 0.760 -2.265 0.876 0.00 0.00 H+0 HETATM 155 H UNK 0 2.168 -4.192 -0.999 0.00 0.00 H+0 HETATM 156 H UNK 0 3.004 -2.430 1.353 0.00 0.00 H+0 HETATM 157 H UNK 0 4.239 -4.064 -0.597 0.00 0.00 H+0 HETATM 158 H UNK 0 1.180 -4.269 3.209 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 85 86 CONECT 4 3 5 87 88 CONECT 5 4 6 89 90 CONECT 6 5 7 91 92 CONECT 7 6 8 93 94 CONECT 8 7 9 95 96 CONECT 9 8 10 97 98 CONECT 10 9 11 99 100 CONECT 11 10 12 101 102 CONECT 12 11 13 79 103 CONECT 13 12 14 104 105 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 20 CONECT 17 16 18 106 107 CONECT 18 17 19 108 109 CONECT 19 18 20 110 111 CONECT 20 19 21 16 112 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 113 CONECT 24 23 25 27 114 CONECT 25 24 26 115 116 CONECT 26 25 117 CONECT 27 24 28 29 CONECT 28 27 CONECT 29 27 30 33 CONECT 30 29 31 118 119 CONECT 31 30 32 120 121 CONECT 32 31 33 122 123 CONECT 33 32 34 29 124 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 125 CONECT 37 36 38 45 126 CONECT 38 37 39 127 128 CONECT 39 38 40 129 130 CONECT 40 39 41 131 132 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 133 134 CONECT 44 42 135 136 CONECT 45 37 46 47 CONECT 46 45 CONECT 47 45 48 137 CONECT 48 47 49 54 138 CONECT 49 48 50 51 139 CONECT 50 49 140 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 141 CONECT 54 48 55 56 CONECT 55 54 CONECT 56 54 57 142 CONECT 57 56 58 60 143 CONECT 58 57 59 144 145 CONECT 59 58 146 CONECT 60 57 61 62 CONECT 61 60 CONECT 62 60 63 67 CONECT 63 62 64 147 148 CONECT 64 63 65 149 150 CONECT 65 64 66 67 151 CONECT 66 65 152 CONECT 67 65 68 62 153 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 154 CONECT 71 70 72 77 155 CONECT 72 71 73 74 156 CONECT 73 72 157 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 158 CONECT 77 71 78 79 CONECT 78 77 CONECT 79 77 12 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 9 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 20 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 25 CONECT 117 26 CONECT 118 30 CONECT 119 30 CONECT 120 31 CONECT 121 31 CONECT 122 32 CONECT 123 32 CONECT 124 33 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 43 CONECT 134 43 CONECT 135 44 CONECT 136 44 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 53 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 58 CONECT 146 59 CONECT 147 63 CONECT 148 63 CONECT 149 64 CONECT 150 64 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 70 CONECT 155 71 CONECT 156 72 CONECT 157 73 CONECT 158 76 MASTER 0 0 0 0 0 0 0 0 158 0 322 0 END SMILES for NP0021872 (Empedopeptin)[H]OC(=O)[C@@]([H])(O[H])[C@@]1([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])(N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])[C@@]([H])(OC1=O)C([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])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]2([H])O[H] INCHI for NP0021872 (Empedopeptin)InChI=1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)/t26-,27+,28+,29-,30-,31+,32+,34+,35+,36-,37-,38-/m0/s1 3D Structure for NP0021872 (Empedopeptin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H79N11O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1126.2290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1125.55537 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(3R,6S,13S,16R,19S,20R,25S,28R,31R,34R)-16-[(S)-carboxy(hydroxy)methyl]-31-{3-[(diaminomethylidene)amino]propyl}-20-hydroxy-3,25-bis(hydroxymethyl)-2,5,11,15,18,24,27,30,33-nonaoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octaazatetracyclo[32.3.0.0^{6,10}.0^{19,23}]heptatriacontan-28-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (S)-[(3R,6S,13S,16R,19S,20R,25S,28R,31R,34R)-16-[(S)-carboxy(hydroxy)methyl]-31-{3-[(diaminomethylidene)amino]propyl}-20-hydroxy-3,25-bis(hydroxymethyl)-2,5,11,15,18,24,27,30,33-nonaoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octaazatetracyclo[32.3.0.0^{6,10}.0^{19,23}]heptatriacontan-28-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@H]1CC(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]([C@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N2CC[C@@H](O)[C@H]2C(=O)N[C@H]([C@H](O)C(O)=O)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)/t26-,27+,28+,29-,30-,31+,32+,34+,35+,36-,37-,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WSCOCOSDPASNLN-KWFINCGOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA020908 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443037 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589036 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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