Showing NP-Card for Leu7-Surfactin (NP0021404)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:39:24 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021404 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Leu7-Surfactin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Surfactin C is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Leu7-Surfactin is found in Bacillus mojavensis RRC 101. Leu7-Surfactin was first documented in 2002 (PMID: 12007605). Based on a literature review a small amount of articles have been published on surfactin C (PMID: 16245181) (PMID: 16734989) (PMID: 17126323). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021404 (Leu7-Surfactin)
Mrv1652307042107593D
166166 0 0 0 0 999 V2000
13.0816 1.8561 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6951 1.2413 0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3315 0.3859 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7369 2.3986 0.6704 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2992 1.9517 0.8522 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2393 1.1162 2.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8385 0.6025 2.4063 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3768 -0.2388 1.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0060 -0.7846 1.5483 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0225 0.3033 1.7576 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 1.2406 0.6013 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3849 0.5261 -0.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0709 -0.2058 -0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9766 0.8092 -0.2442 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3305 1.1519 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 0.1501 -2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 2.4545 -1.9103 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 3.3935 -0.9688 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2947 4.4899 -0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8196 5.3333 -1.7102 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8692 6.2004 -2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9334 -2.0684 2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 -1.2354 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0767 2.4643 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3098 2.4005 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.5929 1.6551 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2037 1.5206 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8881 0.0561 3.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3351 0.3491 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0726 -1.1103 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0377 -1.3787 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 -1.4662 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -0.1530 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 0.9451 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 2.1036 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 1.7028 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1520 -0.2555 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 1.1780 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -0.5457 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 0.3287 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 1.6760 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 2.7649 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 2.8316 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 5.1710 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 4.0363 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 4.7592 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 6.0418 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 6.5069 -4.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0828 2.2007 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 0.8894 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3719 -0.0618 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0021404 (Leu7-Surfactin)
RDKit 3D
166166 0 0 0 0 0 0 0 0999 V2000
13.0816 1.8561 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6951 1.2413 0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3315 0.3859 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7369 2.3986 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2992 1.9517 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2393 1.1162 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8385 0.6025 2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3768 -0.2388 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 -0.7846 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0225 0.3033 1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.2406 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 0.5261 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -0.2058 -0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9766 0.8092 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 1.1519 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 0.1501 -2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 2.4545 -1.9103 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 3.3935 -0.9688 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2947 4.4899 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 5.3333 -1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 6.2004 -2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 6.4160 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9397 3.7755 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1575 4.4875 0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0928 5.9244 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 6.8528 0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7269 8.2401 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5216 6.6374 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0339 -1.2354 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.3098 2.4005 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2037 1.5206 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0377 -1.3787 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1710 2.1036 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3257 1.1780 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -0.5457 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 0.3287 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 1.6760 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 2.7649 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 2.8316 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 5.1710 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5077 -6.0114 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 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 1 0
15 16 2 0
15 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
18 24 1 0
24 25 2 0
24 26 1 0
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28 29 1 0
29 30 1 0
29 31 1 0
27 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
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43 44 1 0
44 45 1 0
44 46 1 0
43 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
50 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
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60 61 1 0
60 62 1 0
58 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
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66 71 1 0
71 72 2 0
71 73 1 0
73 13 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 1
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4 81 1 0
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5 83 1 0
5 84 1 0
6 85 1 0
6 86 1 0
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8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
13 99 1 6
14100 1 0
14101 1 0
17102 1 0
18103 1 1
19104 1 0
19105 1 0
20106 1 0
20107 1 0
23108 1 0
26109 1 0
27110 1 1
28111 1 0
28112 1 0
29113 1 6
30114 1 0
30115 1 0
30116 1 0
31117 1 0
31118 1 0
31119 1 0
34120 1 0
35121 1 6
36122 1 0
36123 1 0
37124 1 6
38125 1 0
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38127 1 0
39128 1 0
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39130 1 0
42131 1 0
43132 1 6
44133 1 6
45134 1 0
45135 1 0
45136 1 0
46137 1 0
46138 1 0
46139 1 0
49140 1 0
50141 1 1
51142 1 0
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67159 1 0
68160 1 6
69161 1 0
69162 1 0
69163 1 0
70164 1 0
70165 1 0
70166 1 0
M END
3D SDF for NP0021404 (Leu7-Surfactin)
Mrv1652307042107593D
166166 0 0 0 0 999 V2000
13.0816 1.8561 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6951 1.2413 0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3315 0.3859 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7369 2.3986 0.6704 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2992 1.9517 0.8522 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2393 1.1162 2.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8385 0.6025 2.4063 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3768 -0.2388 1.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0060 -0.7846 1.5483 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0225 0.3033 1.7576 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 1.2406 0.6013 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3849 0.5261 -0.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0709 -0.2058 -0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9766 0.8092 -0.2442 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3305 1.1519 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 0.1501 -2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 2.4545 -1.9103 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 3.3935 -0.9688 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2947 4.4899 -0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8196 5.3333 -1.7102 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8692 6.2004 -2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 6.4160 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 6.8293 -3.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 3.7755 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0928 5.9244 0.9081 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1214 6.8528 0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7269 8.2401 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5216 6.6374 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 3.7484 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8800 2.0618 0.3242 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6252 3.1145 -0.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7290 2.7062 -1.3094 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.6070 -1.2163 1.1665 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6148 -1.7223 2.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.9739 -0.7214 3.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 -2.1943 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2536 -3.5762 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0495 -4.3682 0.2080 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4822 -5.8375 0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1314 -6.0504 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8719 -5.5792 -0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.1777 -3.2519 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -2.8633 0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 -2.7309 -0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -3.1825 0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3062 -3.6069 -1.0440 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9262 -4.7810 -1.8635 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9966 -5.0038 -2.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 -6.0817 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 -2.1145 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -2.0684 2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 -1.2354 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0767 2.4643 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8232 1.0276 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3098 2.4005 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7609 0.5942 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1610 0.9879 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4069 -0.1793 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1627 -0.3351 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7753 2.9532 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0598 3.1040 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0540 1.3481 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6725 2.8652 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8402 0.1844 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 1.6551 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2037 1.5206 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8881 0.0561 3.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3351 0.3491 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0726 -1.1103 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0377 -1.3787 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 -1.4662 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -0.1530 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 0.9451 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 2.1036 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 1.7028 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1520 -0.2555 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 1.1780 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -0.5457 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 0.3287 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 1.6760 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 2.7649 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 2.8316 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 5.1710 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 4.0363 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 4.7592 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 6.0418 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 6.5069 -4.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9215 4.4372 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 4.0950 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0828 2.2007 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 0.8894 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8245 2.3342 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3719 -0.0618 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6074 -1.1650 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1081 -2.6927 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9811 -2.4913 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5288 -0.9397 3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6545 -2.4936 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 -1.2594 4.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -0.1691 4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3052 -0.0783 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1641 -4.1292 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3685 -4.1892 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 -6.4691 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1233 -6.1132 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2524 -5.2269 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 -2.8166 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 -4.2718 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 -5.6811 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -5.9037 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 -6.4101 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 -5.6140 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 -6.7635 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 -7.3696 -3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 -8.2163 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 -8.0318 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 -8.6042 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 -1.6467 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 -4.0300 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 -2.7696 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3636 -3.8056 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 -4.7333 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 -6.0276 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 -4.2236 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9867 -4.9619 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 -6.8334 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -6.4642 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -6.0114 -0.0781 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
2 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 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 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
18 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 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
35 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
43 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
50 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 13 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 1 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 6 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 1 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
23108 1 0 0 0 0
26109 1 0 0 0 0
27110 1 1 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 6 0 0 0
30114 1 0 0 0 0
30115 1 0 0 0 0
30116 1 0 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 6 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 6 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
42131 1 0 0 0 0
43132 1 6 0 0 0
44133 1 6 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
46137 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
49140 1 0 0 0 0
50141 1 1 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
54144 1 0 0 0 0
57145 1 0 0 0 0
58146 1 6 0 0 0
59147 1 0 0 0 0
59148 1 0 0 0 0
60149 1 6 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
62153 1 0 0 0 0
62154 1 0 0 0 0
62155 1 0 0 0 0
65156 1 0 0 0 0
66157 1 1 0 0 0
67158 1 0 0 0 0
67159 1 0 0 0 0
68160 1 6 0 0 0
69161 1 0 0 0 0
69162 1 0 0 0 0
69163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
70166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021404
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
> <INCHI_KEY>
NJGWOFRZMQRKHT-WGVNQGGSSA-N
> <FORMULA>
C53H93N7O13
> <MOLECULAR_WEIGHT>
1036.363
> <EXACT_MASS>
1035.683136083
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
116.1011699383097
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
> <ALOGPS_LOGP>
2.97
> <JCHEM_LOGP>
6.241464852000003
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.39046674644718
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.754502027745514
> <JCHEM_POLAR_SURFACE_AREA>
304.59999999999997
> <JCHEM_REFRACTIVITY>
272.0511000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.99e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
surfactin
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021404 (Leu7-Surfactin)
RDKit 3D
166166 0 0 0 0 0 0 0 0999 V2000
13.0816 1.8561 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6951 1.2413 0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3315 0.3859 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7369 2.3986 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2992 1.9517 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2393 1.1162 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8385 0.6025 2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3768 -0.2388 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 -0.7846 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0225 0.3033 1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.2406 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 0.5261 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -0.2058 -0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9766 0.8092 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 1.1519 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 0.1501 -2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 2.4545 -1.9103 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 3.3935 -0.9688 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2947 4.4899 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 5.3333 -1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 6.2004 -2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 6.4160 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 6.8293 -3.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 3.7755 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 3.6616 -2.8480 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 4.2561 -0.8842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1575 4.4875 0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0928 5.9244 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 6.8528 0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7269 8.2401 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5216 6.6374 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 3.7484 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4191 4.3915 2.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8017 2.5574 1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 2.0618 0.3242 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6252 3.1145 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7290 2.7062 -1.3094 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3376 3.9751 -1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8841 1.9951 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8212 1.3427 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 2.0974 2.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 0.0668 1.2097 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6070 -1.2163 1.1665 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6148 -1.7223 2.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0433 -1.9020 3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9739 -0.7214 3.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 -2.1943 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2838 -1.6741 -0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2536 -3.5762 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0495 -4.3682 0.2080 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4822 -5.8375 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1314 -6.0504 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5403 -7.2190 1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3549 -5.0755 2.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 -4.1235 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 -4.3825 -2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 -3.6854 -1.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8713 -4.1924 -1.1768 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8719 -5.5792 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 -6.5377 -1.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6882 -6.5194 -2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 -7.9606 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1777 -3.2519 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -2.8633 0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 -2.7309 -0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -3.1825 0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3062 -3.6069 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 -4.7810 -1.8635 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9966 -5.0038 -2.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 -6.0817 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 -2.1145 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -2.0684 2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 -1.2354 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0767 2.4643 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8232 1.0276 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3098 2.4005 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7609 0.5942 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1610 0.9879 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4069 -0.1793 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1627 -0.3351 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7753 2.9532 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0598 3.1040 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0540 1.3481 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6725 2.8652 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8402 0.1844 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 1.6551 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2037 1.5206 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8881 0.0561 3.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3351 0.3491 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0726 -1.1103 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0377 -1.3787 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 -1.4662 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -0.1530 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 0.9451 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 2.1036 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 1.7028 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1520 -0.2555 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 1.1780 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -0.5457 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 0.3287 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 1.6760 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 2.7649 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 2.8316 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 5.1710 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 4.0363 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 4.7592 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 6.0418 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 6.5069 -4.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9215 4.4372 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 4.0950 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 6.3830 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 6.0254 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 6.9933 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7821 8.2028 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6617 8.3674 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3856 8.9939 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9821 5.6993 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5064 6.8704 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1538 7.4299 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 1.7593 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 1.3514 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 3.7041 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 3.8844 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3743 2.0980 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0614 4.3622 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5556 4.7226 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8548 3.6767 -2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0828 2.2007 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 0.8894 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8245 2.3342 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3719 -0.0618 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6074 -1.1650 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1081 -2.6927 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9811 -2.4913 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5288 -0.9397 3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6545 -2.4936 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 -1.2594 4.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -0.1691 4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3052 -0.0783 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1641 -4.1292 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3685 -4.1892 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 -6.4691 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1233 -6.1132 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2524 -5.2269 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 -2.8166 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 -4.2718 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 -5.6811 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -5.9037 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 -6.4101 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 -5.6140 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 -6.7635 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 -7.3696 -3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 -8.2163 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 -8.0318 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 -8.6042 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 -1.6467 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 -4.0300 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 -2.7696 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3636 -3.8056 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 -4.7333 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 -6.0276 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 -4.2236 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9867 -4.9619 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 -6.8334 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -6.4642 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -6.0114 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 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 1 0
15 16 2 0
15 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
18 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
27 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
35 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
43 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
50 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
58 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
66 71 1 0
71 72 2 0
71 73 1 0
73 13 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 1
3 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
6 86 1 0
7 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
13 99 1 6
14100 1 0
14101 1 0
17102 1 0
18103 1 1
19104 1 0
19105 1 0
20106 1 0
20107 1 0
23108 1 0
26109 1 0
27110 1 1
28111 1 0
28112 1 0
29113 1 6
30114 1 0
30115 1 0
30116 1 0
31117 1 0
31118 1 0
31119 1 0
34120 1 0
35121 1 6
36122 1 0
36123 1 0
37124 1 6
38125 1 0
38126 1 0
38127 1 0
39128 1 0
39129 1 0
39130 1 0
42131 1 0
43132 1 6
44133 1 6
45134 1 0
45135 1 0
45136 1 0
46137 1 0
46138 1 0
46139 1 0
49140 1 0
50141 1 1
51142 1 0
51143 1 0
54144 1 0
57145 1 0
58146 1 6
59147 1 0
59148 1 0
60149 1 6
61150 1 0
61151 1 0
61152 1 0
62153 1 0
62154 1 0
62155 1 0
65156 1 0
66157 1 1
67158 1 0
67159 1 0
68160 1 6
69161 1 0
69162 1 0
69163 1 0
70164 1 0
70165 1 0
70166 1 0
M END
PDB for NP0021404 (Leu7-Surfactin)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 13.082 1.856 0.351 0.00 0.00 C+0 HETATM 2 C UNK 0 11.695 1.241 0.527 0.00 0.00 C+0 HETATM 3 C UNK 0 11.332 0.386 -0.667 0.00 0.00 C+0 HETATM 4 C UNK 0 10.737 2.399 0.670 0.00 0.00 C+0 HETATM 5 C UNK 0 9.299 1.952 0.852 0.00 0.00 C+0 HETATM 6 C UNK 0 9.239 1.116 2.106 0.00 0.00 C+0 HETATM 7 C UNK 0 7.838 0.603 2.406 0.00 0.00 C+0 HETATM 8 C UNK 0 7.377 -0.239 1.260 0.00 0.00 C+0 HETATM 9 C UNK 0 6.006 -0.785 1.548 0.00 0.00 C+0 HETATM 10 C UNK 0 5.022 0.303 1.758 0.00 0.00 C+0 HETATM 11 C UNK 0 4.840 1.241 0.601 0.00 0.00 C+0 HETATM 12 C UNK 0 4.385 0.526 -0.605 0.00 0.00 C+0 HETATM 13 C UNK 0 3.071 -0.206 -0.545 0.00 0.00 C+0 HETATM 14 C UNK 0 1.977 0.809 -0.244 0.00 0.00 C+0 HETATM 15 C UNK 0 1.331 1.152 -1.539 0.00 0.00 C+0 HETATM 16 O UNK 0 1.111 0.150 -2.315 0.00 0.00 O+0 HETATM 17 N UNK 0 0.980 2.454 -1.910 0.00 0.00 N+0 HETATM 18 C UNK 0 0.336 3.393 -0.969 0.00 0.00 C+0 HETATM 19 C UNK 0 1.295 4.490 -0.626 0.00 0.00 C+0 HETATM 20 C UNK 0 1.820 5.333 -1.710 0.00 0.00 C+0 HETATM 21 C UNK 0 0.869 6.200 -2.418 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.277 6.416 -1.980 0.00 0.00 O+0 HETATM 23 O UNK 0 1.216 6.829 -3.631 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.940 3.776 -1.564 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.024 3.662 -2.848 0.00 0.00 O+0 HETATM 26 N UNK 0 -2.100 4.256 -0.884 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.158 4.487 0.508 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.093 5.924 0.908 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.121 6.853 0.404 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.727 8.240 0.988 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.522 6.637 0.907 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.139 3.748 1.315 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.419 4.391 2.425 0.00 0.00 O+0 HETATM 34 N UNK 0 -3.802 2.557 1.158 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.880 2.062 0.324 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.625 3.115 -0.396 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.729 2.706 -1.309 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.338 3.975 -1.971 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.884 1.995 -0.702 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.821 1.343 1.271 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.174 2.097 2.254 0.00 0.00 O+0 HETATM 42 N UNK 0 -6.310 0.067 1.210 0.00 0.00 N+0 HETATM 43 C UNK 0 -5.607 -1.216 1.167 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.615 -1.722 2.608 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.043 -1.902 3.093 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.974 -0.721 3.539 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.391 -2.194 0.356 0.00 0.00 C+0 HETATM 48 O UNK 0 -7.284 -1.674 -0.419 0.00 0.00 O+0 HETATM 49 N UNK 0 -6.254 -3.576 0.357 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.050 -4.368 0.208 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.482 -5.838 0.295 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.131 -6.050 1.604 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.540 -7.219 1.930 0.00 0.00 O+0 HETATM 54 O UNK 0 -6.355 -5.075 2.559 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.454 -4.123 -1.158 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.297 -4.383 -2.095 0.00 0.00 O+0 HETATM 57 N UNK 0 -3.207 -3.685 -1.506 0.00 0.00 N+0 HETATM 58 C UNK 0 -1.871 -4.192 -1.177 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.872 -5.579 -0.637 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.473 -6.538 -1.656 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.688 -6.519 -2.940 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.305 -7.961 -1.091 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.178 -3.252 -0.272 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.001 -2.863 0.688 0.00 0.00 O+0 HETATM 65 N UNK 0 0.101 -2.731 -0.253 0.00 0.00 N+0 HETATM 66 C UNK 0 1.413 -3.183 0.058 0.00 0.00 C+0 HETATM 67 C UNK 0 2.306 -3.607 -1.044 0.00 0.00 C+0 HETATM 68 C UNK 0 1.926 -4.781 -1.863 0.00 0.00 C+0 HETATM 69 C UNK 0 2.997 -5.004 -2.965 0.00 0.00 C+0 HETATM 70 C UNK 0 1.980 -6.082 -1.073 0.00 0.00 C+0 HETATM 71 C UNK 0 2.167 -2.115 0.847 0.00 0.00 C+0 HETATM 72 O UNK 0 1.933 -2.068 2.121 0.00 0.00 O+0 HETATM 73 O UNK 0 3.034 -1.235 0.356 0.00 0.00 O+0 HETATM 74 H UNK 0 13.077 2.464 -0.561 0.00 0.00 H+0 HETATM 75 H UNK 0 13.823 1.028 0.194 0.00 0.00 H+0 HETATM 76 H UNK 0 13.310 2.401 1.276 0.00 0.00 H+0 HETATM 77 H UNK 0 11.761 0.594 1.405 0.00 0.00 H+0 HETATM 78 H UNK 0 11.161 0.988 -1.575 0.00 0.00 H+0 HETATM 79 H UNK 0 10.407 -0.179 -0.390 0.00 0.00 H+0 HETATM 80 H UNK 0 12.163 -0.335 -0.819 0.00 0.00 H+0 HETATM 81 H UNK 0 10.775 2.953 -0.303 0.00 0.00 H+0 HETATM 82 H UNK 0 11.060 3.104 1.447 0.00 0.00 H+0 HETATM 83 H UNK 0 9.054 1.348 -0.050 0.00 0.00 H+0 HETATM 84 H UNK 0 8.672 2.865 0.929 0.00 0.00 H+0 HETATM 85 H UNK 0 9.840 0.184 1.906 0.00 0.00 H+0 HETATM 86 H UNK 0 9.593 1.655 2.986 0.00 0.00 H+0 HETATM 87 H UNK 0 7.204 1.521 2.445 0.00 0.00 H+0 HETATM 88 H UNK 0 7.888 0.056 3.361 0.00 0.00 H+0 HETATM 89 H UNK 0 7.335 0.349 0.325 0.00 0.00 H+0 HETATM 90 H UNK 0 8.073 -1.110 1.080 0.00 0.00 H+0 HETATM 91 H UNK 0 6.038 -1.379 2.506 0.00 0.00 H+0 HETATM 92 H UNK 0 5.702 -1.466 0.724 0.00 0.00 H+0 HETATM 93 H UNK 0 4.045 -0.153 2.084 0.00 0.00 H+0 HETATM 94 H UNK 0 5.296 0.945 2.634 0.00 0.00 H+0 HETATM 95 H UNK 0 4.171 2.104 0.875 0.00 0.00 H+0 HETATM 96 H UNK 0 5.848 1.703 0.332 0.00 0.00 H+0 HETATM 97 H UNK 0 5.152 -0.256 -0.909 0.00 0.00 H+0 HETATM 98 H UNK 0 4.326 1.178 -1.513 0.00 0.00 H+0 HETATM 99 H UNK 0 2.908 -0.546 -1.614 0.00 0.00 H+0 HETATM 100 H UNK 0 1.196 0.329 0.426 0.00 0.00 H+0 HETATM 101 H UNK 0 2.356 1.676 0.280 0.00 0.00 H+0 HETATM 102 H UNK 0 1.181 2.765 -2.885 0.00 0.00 H+0 HETATM 103 H UNK 0 0.184 2.832 0.005 0.00 0.00 H+0 HETATM 104 H UNK 0 0.880 5.171 0.160 0.00 0.00 H+0 HETATM 105 H UNK 0 2.196 4.036 -0.087 0.00 0.00 H+0 HETATM 106 H UNK 0 2.415 4.759 -2.474 0.00 0.00 H+0 HETATM 107 H UNK 0 2.607 6.042 -1.290 0.00 0.00 H+0 HETATM 108 H UNK 0 0.742 6.507 -4.480 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.922 4.437 -1.545 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.115 4.095 0.879 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.092 6.383 0.645 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.100 6.025 2.039 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.070 6.993 -0.695 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.782 8.203 2.083 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.662 8.367 0.708 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.386 8.994 0.533 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.982 5.699 0.644 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.506 6.870 2.011 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.154 7.430 0.396 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.465 1.759 1.820 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.438 1.351 -0.389 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.169 3.704 0.437 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.045 3.884 -0.896 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.374 2.098 -2.179 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.061 4.362 -1.227 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.556 4.723 -2.122 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.855 3.677 -2.898 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.083 2.201 0.347 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.877 0.889 -0.938 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.825 2.334 -1.242 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.372 -0.062 1.203 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.607 -1.165 0.750 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.108 -2.693 2.728 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.981 -2.491 4.034 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.529 -0.940 3.355 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.654 -2.494 2.387 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.331 -1.259 4.277 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.727 -0.169 4.154 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.305 -0.078 2.965 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.164 -4.129 0.468 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.369 -4.189 1.026 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.572 -6.469 0.306 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.123 -6.113 -0.553 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.252 -5.227 3.551 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.139 -2.817 -2.134 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.290 -4.272 -2.146 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.328 -5.681 0.356 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.822 -5.904 -0.524 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.539 -6.410 -1.815 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.856 -5.614 -3.558 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.642 -6.763 -2.771 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.113 -7.370 -3.557 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.234 -8.216 -1.243 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.624 -8.032 -0.052 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.871 -8.604 -1.798 0.00 0.00 H+0 HETATM 156 H UNK 0 0.107 -1.647 -0.522 0.00 0.00 H+0 HETATM 157 H UNK 0 1.385 -4.030 0.841 0.00 0.00 H+0 HETATM 158 H UNK 0 2.484 -2.770 -1.789 0.00 0.00 H+0 HETATM 159 H UNK 0 3.364 -3.806 -0.682 0.00 0.00 H+0 HETATM 160 H UNK 0 0.972 -4.733 -2.379 0.00 0.00 H+0 HETATM 161 H UNK 0 2.875 -6.028 -3.339 0.00 0.00 H+0 HETATM 162 H UNK 0 2.936 -4.224 -3.722 0.00 0.00 H+0 HETATM 163 H UNK 0 3.987 -4.962 -2.468 0.00 0.00 H+0 HETATM 164 H UNK 0 1.425 -6.833 -1.656 0.00 0.00 H+0 HETATM 165 H UNK 0 3.026 -6.464 -1.018 0.00 0.00 H+0 HETATM 166 H UNK 0 1.508 -6.011 -0.078 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 4 77 CONECT 3 2 78 79 80 CONECT 4 2 5 81 82 CONECT 5 4 6 83 84 CONECT 6 5 7 85 86 CONECT 7 6 8 87 88 CONECT 8 7 9 89 90 CONECT 9 8 10 91 92 CONECT 10 9 11 93 94 CONECT 11 10 12 95 96 CONECT 12 11 13 97 98 CONECT 13 12 14 73 99 CONECT 14 13 15 100 101 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 102 CONECT 18 17 19 24 103 CONECT 19 18 20 104 105 CONECT 20 19 21 106 107 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 108 CONECT 24 18 25 26 CONECT 25 24 CONECT 26 24 27 109 CONECT 27 26 28 32 110 CONECT 28 27 29 111 112 CONECT 29 28 30 31 113 CONECT 30 29 114 115 116 CONECT 31 29 117 118 119 CONECT 32 27 33 34 CONECT 33 32 CONECT 34 32 35 120 CONECT 35 34 36 40 121 CONECT 36 35 37 122 123 CONECT 37 36 38 39 124 CONECT 38 37 125 126 127 CONECT 39 37 128 129 130 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 131 CONECT 43 42 44 47 132 CONECT 44 43 45 46 133 CONECT 45 44 134 135 136 CONECT 46 44 137 138 139 CONECT 47 43 48 49 CONECT 48 47 CONECT 49 47 50 140 CONECT 50 49 51 55 141 CONECT 51 50 52 142 143 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 144 CONECT 55 50 56 57 CONECT 56 55 CONECT 57 55 58 145 CONECT 58 57 59 63 146 CONECT 59 58 60 147 148 CONECT 60 59 61 62 149 CONECT 61 60 150 151 152 CONECT 62 60 153 154 155 CONECT 63 58 64 65 CONECT 64 63 CONECT 65 63 66 156 CONECT 66 65 67 71 157 CONECT 67 66 68 158 159 CONECT 68 67 69 70 160 CONECT 69 68 161 162 163 CONECT 70 68 164 165 166 CONECT 71 66 72 73 CONECT 72 71 CONECT 73 71 13 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 17 CONECT 103 18 CONECT 104 19 CONECT 105 19 CONECT 106 20 CONECT 107 20 CONECT 108 23 CONECT 109 26 CONECT 110 27 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 30 CONECT 115 30 CONECT 116 30 CONECT 117 31 CONECT 118 31 CONECT 119 31 CONECT 120 34 CONECT 121 35 CONECT 122 36 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 39 CONECT 130 39 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 45 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 46 CONECT 139 46 CONECT 140 49 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 54 CONECT 145 57 CONECT 146 58 CONECT 147 59 CONECT 148 59 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 61 CONECT 153 62 CONECT 154 62 CONECT 155 62 CONECT 156 65 CONECT 157 66 CONECT 158 67 CONECT 159 67 CONECT 160 68 CONECT 161 69 CONECT 162 69 CONECT 163 69 CONECT 164 70 CONECT 165 70 CONECT 166 70 MASTER 0 0 0 0 0 0 0 0 166 0 332 0 END SMILES for NP0021404 (Leu7-Surfactin)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0021404 (Leu7-Surfactin)InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 3D Structure for NP0021404 (Leu7-Surfactin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H93N7O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1036.3630 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1035.68314 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | surfactin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NJGWOFRZMQRKHT-WGVNQGGSSA-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 | NPA006607 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 391754 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C12043 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 443592 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 71978 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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