Showing NP-Card for Brevibacillin V (NP0020779)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:08:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020779 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brevibacillin V | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Brevibacillin V is found in Brevibacillus and Brevibacillus laterosporus. Brevibacillin V was first documented in 2019 (PMID: 31674183). Based on a literature review very few articles have been published on Brevibacillin V. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020779 (Brevibacillin V)
Mrv1652307042107533D
251251 0 0 0 0 999 V2000
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111250 1 0 0 0 0
111251 1 0 0 0 0
M END
3D MOL for NP0020779 (Brevibacillin V)
RDKit 3D
251251 0 0 0 0 0 0 0 0999 V2000
15.9544 1.8937 2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7520 1.7784 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
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111251 1 0
M END
3D SDF for NP0020779 (Brevibacillin V)
Mrv1652307042107533D
251251 0 0 0 0 999 V2000
15.9544 1.8937 2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7520 1.7784 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4959 1.3233 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5703 1.3907 -0.8159 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8659 0.8747 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0012 0.2425 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0631 1.4670 -1.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1283 1.3562 -0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4273 2.9295 -1.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
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19.4118 3.4078 0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4737 4.5643 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2370 0.6215 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9573 0.1659 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.8860 -0.8295 1.3037 C 0 0 2 0 0 0 0 0 0 0 0 0
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-16.6801 -0.5917 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0156 -2.2735 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5479 -2.6636 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8936 -3.0496 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7790 -1.9106 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3769 -0.2066 -2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1091 -3.8088 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2098 -5.6832 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4695 -5.7137 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5591 -4.5828 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0890 -4.2759 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1469 -3.4445 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3453 -5.1936 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0404 -3.1731 -2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1113 -0.4693 -3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3328 -0.6162 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7238 -0.9578 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3593 -2.0613 -4.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9589 -3.6927 -4.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4078 -3.3578 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5333 1.4262 -2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 3.3578 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 2.1081 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2339 3.1888 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8650 3.1055 -2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4813 1.4365 -3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2453 2.0345 -4.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -1.2668 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 -0.5549 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 0.5764 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 0.2265 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5320 -2.5134 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 -3.3142 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 -3.4300 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 0.2265 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 1.3492 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 0.1385 -3.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8813 1.6475 -3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9734 1.4578 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2645 -0.1108 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 1.1844 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8653 -0.0327 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 0.2336 3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8793 -1.2556 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8115 0.1856 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5751 2.1716 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1720 1.8862 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8515 1.7431 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5227 1.4831 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3064 3.0401 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
3 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
16 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
44 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 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
61 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 2 0 0 0 0
70 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
82 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
90 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
57 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
53 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
40102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
36105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
32108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
78 72 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
1114 1 0 0 0 0
2115 1 0 0 0 0
4116 1 0 0 0 0
7117 1 6 0 0 0
8118 1 0 0 0 0
9119 1 6 0 0 0
10120 1 0 0 0 0
10121 1 0 0 0 0
10122 1 0 0 0 0
11123 1 0 0 0 0
11124 1 0 0 0 0
12125 1 0 0 0 0
12126 1 0 0 0 0
12127 1 0 0 0 0
15128 1 0 0 0 0
16129 1 1 0 0 0
17130 1 0 0 0 0
17131 1 0 0 0 0
18132 1 1 0 0 0
19133 1 0 0 0 0
19134 1 0 0 0 0
19135 1 0 0 0 0
20136 1 0 0 0 0
20137 1 0 0 0 0
20138 1 0 0 0 0
23139 1 0 0 0 0
24140 1 6 0 0 0
25141 1 0 0 0 0
25142 1 0 0 0 0
26143 1 0 0 0 0
26144 1 0 0 0 0
27145 1 0 0 0 0
27146 1 0 0 0 0
28147 1 0 0 0 0
28148 1 0 0 0 0
31149 1 0 0 0 0
32150 1 1 0 0 0
35151 1 0 0 0 0
36152 1 6 0 0 0
39153 1 0 0 0 0
40154 1 1 0 0 0
43155 1 0 0 0 0
44156 1 1 0 0 0
45157 1 0 0 0 0
45158 1 0 0 0 0
46159 1 0 0 0 0
46160 1 0 0 0 0
47161 1 0 0 0 0
47162 1 0 0 0 0
48163 1 0 0 0 0
48164 1 0 0 0 0
49165 1 0 0 0 0
49166 1 0 0 0 0
52167 1 0 0 0 0
53168 1 1 0 0 0
56169 1 0 0 0 0
57170 1 1 0 0 0
60171 1 0 0 0 0
61172 1 1 0 0 0
62173 1 0 0 0 0
62174 1 0 0 0 0
63175 1 0 0 0 0
63176 1 0 0 0 0
64177 1 0 0 0 0
64178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
66181 1 0 0 0 0
66182 1 0 0 0 0
69183 1 0 0 0 0
70184 1 6 0 0 0
71185 1 0 0 0 0
71186 1 0 0 0 0
73187 1 0 0 0 0
74188 1 0 0 0 0
76189 1 0 0 0 0
77190 1 0 0 0 0
78191 1 0 0 0 0
81192 1 0 0 0 0
82193 1 1 0 0 0
83194 1 0 0 0 0
83195 1 0 0 0 0
84196 1 1 0 0 0
85197 1 0 0 0 0
85198 1 0 0 0 0
85199 1 0 0 0 0
86200 1 0 0 0 0
86201 1 0 0 0 0
86202 1 0 0 0 0
89203 1 0 0 0 0
90204 1 6 0 0 0
91205 1 0 0 0 0
91206 1 0 0 0 0
92207 1 0 0 0 0
93208 1 1 0 0 0
94209 1 0 0 0 0
94210 1 0 0 0 0
94211 1 0 0 0 0
95212 1 0 0 0 0
95213 1 0 0 0 0
95214 1 0 0 0 0
96215 1 1 0 0 0
97216 1 0 0 0 0
97217 1 0 0 0 0
97218 1 0 0 0 0
98219 1 0 0 0 0
98220 1 0 0 0 0
98221 1 0 0 0 0
99222 1 6 0 0 0
100223 1 0 0 0 0
100224 1 0 0 0 0
100225 1 0 0 0 0
101226 1 0 0 0 0
101227 1 0 0 0 0
101228 1 0 0 0 0
102229 1 6 0 0 0
103230 1 0 0 0 0
103231 1 0 0 0 0
103232 1 0 0 0 0
104233 1 0 0 0 0
104234 1 0 0 0 0
104235 1 0 0 0 0
105236 1 6 0 0 0
106237 1 0 0 0 0
106238 1 0 0 0 0
106239 1 0 0 0 0
107240 1 0 0 0 0
107241 1 0 0 0 0
107242 1 0 0 0 0
108243 1 1 0 0 0
109244 1 0 0 0 0
109245 1 0 0 0 0
109246 1 0 0 0 0
110247 1 0 0 0 0
110248 1 0 0 0 0
111249 1 0 0 0 0
111250 1 0 0 0 0
111251 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020779
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[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])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(\N([H])C(=O)[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(\[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])N([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([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([H])([H])C([H])([H])C([H])([H])N([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([H])([H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H140N16O16/c1-20-49(18)65(95-70(102)56(30-27-37-82)84-71(103)57(38-42(4)5)87-67(99)53(22-3)83-79(111)66(98)50(19)21-2)78(110)94-64(48(16)17)77(109)93-62(46(12)13)75(107)86-55(29-24-26-36-81)69(101)91-63(47(14)15)76(108)92-61(45(10)11)74(106)85-54(28-23-25-35-80)68(100)89-59(40-51-31-33-52(97)34-32-51)73(105)88-58(39-43(6)7)72(104)90-60(41-96)44(8)9/h22,31-34,42-50,54-66,96-98H,20-21,23-30,35-41,80-82H2,1-19H3,(H,83,111)(H,84,103)(H,85,106)(H,86,107)(H,87,99)(H,88,105)(H,89,100)(H,90,104)(H,91,101)(H,92,108)(H,93,109)(H,94,110)(H,95,102)/b53-22+/t49-,50-,54-,55+,56+,57-,58+,59-,60-,61-,62-,63+,64-,65+,66-/m1/s1
> <INCHI_KEY>
WDUFQGPNEYUNMM-ZSPMQPQXSA-N
> <FORMULA>
C79H140N16O16
> <MOLECULAR_WEIGHT>
1570.085
> <EXACT_MASS>
1569.063322492
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
251
> <JCHEM_AVERAGE_POLARIZABILITY>
178.99497961800492
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S)-5-amino-2-[(2R)-2-[(2E)-2-[(2R,3R)-2-hydroxy-3-methylpentanamido]but-2-enamido]-4-methylpentanamido]pentanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-N-(1-{[(1S)-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)hexanamide
> <JCHEM_LOGP>
1.447740871638158
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
11.896061706005513
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.161429127579837
> <JCHEM_PKA_STRONGEST_BASIC>
10.578192697078624
> <JCHEM_POLAR_SURFACE_AREA>
517.0499999999997
> <JCHEM_REFRACTIVITY>
423.3849999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S)-5-amino-2-[(2R)-2-[(2E)-2-[(2R,3R)-2-hydroxy-3-methylpentanamido]but-2-enamido]-4-methylpentanamido]pentanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-N-(1-{[(1S)-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020779 (Brevibacillin V)
RDKit 3D
251251 0 0 0 0 0 0 0 0999 V2000
15.9544 1.8937 2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7520 1.7784 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4959 1.3233 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5703 1.3907 -0.8159 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8659 0.8747 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0012 0.2425 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0631 1.4670 -1.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1283 1.3562 -0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4273 2.9295 -1.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4354 3.7952 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4118 3.4078 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 4.5643 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2370 0.6215 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9573 0.1659 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5334 0.5353 1.2368 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8860 -0.8295 1.3037 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0328 -1.6559 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8594 -3.0528 0.9302 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0635 -3.9293 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7251 -3.6804 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5938 -0.8305 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5984 -0.9861 1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2466 -0.5562 -0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5714 -0.3219 -1.4791 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3349 -1.6664 -2.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7141 -2.5699 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5441 -3.9522 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4637 -4.6442 -1.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2493 0.3089 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0302 1.4998 -1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3040 -0.6033 -0.5627 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1917 -0.9020 0.1759 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0778 -1.2152 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3904 -1.1908 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 -1.4665 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8962 -1.5098 -1.7289 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6009 -1.7407 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 -2.6417 -0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 -0.9346 -1.4314 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 -0.8781 -0.4564 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1910 -0.5830 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3007 0.5238 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7447 -1.4319 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 -1.1050 0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2487 0.0987 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 -0.0765 2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 -1.3579 3.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 -1.8381 3.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8326 -0.7296 4.1523 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 -0.6193 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2390 -0.4344 -2.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -0.2489 -0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 0.3040 -1.6214 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4690 -0.7854 -2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2606 -0.9497 -3.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3842 -1.5967 -1.8399 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3398 -2.5921 -1.6306 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2568 -1.7933 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4145 -1.6785 -0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5970 -1.1557 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1633 -0.1773 1.2581 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4502 1.2277 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5241 1.8003 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8295 2.4853 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2299 2.2448 -2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6830 2.2145 -2.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3368 0.0444 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3872 -0.7664 1.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6687 1.2590 2.7551 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0646 1.4413 2.5452 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2512 2.9642 2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2794 3.6877 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4696 4.2749 2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1868 5.0630 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6819 5.2593 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2198 5.9678 -0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4351 4.6484 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7803 3.9509 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2503 0.7428 2.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020779 (Brevibacillin V)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 15.954 1.894 2.578 0.00 0.00 C+0 HETATM 2 C UNK 0 16.752 1.778 1.352 0.00 0.00 C+0 HETATM 3 C UNK 0 16.496 1.323 0.151 0.00 0.00 C+0 HETATM 4 N UNK 0 17.570 1.391 -0.816 0.00 0.00 N+0 HETATM 5 C UNK 0 18.866 0.875 -0.247 0.00 0.00 C+0 HETATM 6 O UNK 0 19.001 0.243 0.706 0.00 0.00 O+0 HETATM 7 C UNK 0 20.063 1.467 -1.108 0.00 0.00 C+0 HETATM 8 O UNK 0 21.128 1.356 -0.301 0.00 0.00 O+0 HETATM 9 C UNK 0 19.427 2.930 -1.059 0.00 0.00 C+0 HETATM 10 C UNK 0 20.435 3.795 -1.819 0.00 0.00 C+0 HETATM 11 C UNK 0 19.412 3.408 0.360 0.00 0.00 C+0 HETATM 12 C UNK 0 18.474 4.564 0.605 0.00 0.00 C+0 HETATM 13 C UNK 0 15.237 0.622 -0.058 0.00 0.00 C+0 HETATM 14 O UNK 0 14.957 0.166 -1.097 0.00 0.00 O+0 HETATM 15 N UNK 0 14.533 0.535 1.237 0.00 0.00 N+0 HETATM 16 C UNK 0 13.886 -0.830 1.304 0.00 0.00 C+0 HETATM 17 C UNK 0 15.033 -1.656 0.607 0.00 0.00 C+0 HETATM 18 C UNK 0 14.859 -3.053 0.930 0.00 0.00 C+0 HETATM 19 C UNK 0 16.064 -3.929 0.475 0.00 0.00 C+0 HETATM 20 C UNK 0 13.725 -3.680 0.088 0.00 0.00 C+0 HETATM 21 C UNK 0 12.594 -0.831 1.086 0.00 0.00 C+0 HETATM 22 O UNK 0 11.598 -0.986 1.810 0.00 0.00 O+0 HETATM 23 N UNK 0 12.247 -0.556 -0.344 0.00 0.00 N+0 HETATM 24 C UNK 0 11.571 -0.322 -1.479 0.00 0.00 C+0 HETATM 25 C UNK 0 11.335 -1.666 -2.164 0.00 0.00 C+0 HETATM 26 C UNK 0 10.714 -2.570 -1.164 0.00 0.00 C+0 HETATM 27 C UNK 0 10.544 -3.952 -1.806 0.00 0.00 C+0 HETATM 28 N UNK 0 9.464 -4.644 -1.116 0.00 0.00 N+0 HETATM 29 C UNK 0 10.249 0.309 -1.093 0.00 0.00 C+0 HETATM 30 O UNK 0 10.030 1.500 -1.132 0.00 0.00 O+0 HETATM 31 N UNK 0 9.304 -0.603 -0.563 0.00 0.00 N+0 HETATM 32 C UNK 0 8.192 -0.902 0.176 0.00 0.00 C+0 HETATM 33 C UNK 0 7.078 -1.215 -0.723 0.00 0.00 C+0 HETATM 34 O UNK 0 7.390 -1.191 -1.971 0.00 0.00 O+0 HETATM 35 N UNK 0 5.764 -1.466 -0.406 0.00 0.00 N+0 HETATM 36 C UNK 0 4.896 -1.510 -1.729 0.00 0.00 C+0 HETATM 37 C UNK 0 3.601 -1.741 -1.132 0.00 0.00 C+0 HETATM 38 O UNK 0 3.423 -2.642 -0.369 0.00 0.00 O+0 HETATM 39 N UNK 0 2.474 -0.935 -1.431 0.00 0.00 N+0 HETATM 40 C UNK 0 1.518 -0.878 -0.456 0.00 0.00 C+0 HETATM 41 C UNK 0 0.191 -0.583 -0.438 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.301 0.524 -0.954 0.00 0.00 O+0 HETATM 43 N UNK 0 -0.745 -1.432 0.168 0.00 0.00 N+0 HETATM 44 C UNK 0 -2.063 -1.105 0.315 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.249 0.099 1.235 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.628 -0.077 2.549 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.700 -1.358 3.270 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.069 -1.838 3.553 0.00 0.00 C+0 HETATM 49 N UNK 0 -3.833 -0.730 4.152 0.00 0.00 N+0 HETATM 50 C UNK 0 -2.669 -0.619 -0.978 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.239 -0.434 -2.091 0.00 0.00 O+0 HETATM 52 N UNK 0 -4.023 -0.249 -0.716 0.00 0.00 N+0 HETATM 53 C UNK 0 -4.923 0.304 -1.621 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.469 -0.785 -2.524 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.261 -0.950 -3.663 0.00 0.00 O+0 HETATM 56 N UNK 0 -6.384 -1.597 -1.840 0.00 0.00 N+0 HETATM 57 C UNK 0 -7.340 -2.592 -1.631 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.257 -1.793 -0.678 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.415 -1.679 -0.876 0.00 0.00 O+0 HETATM 60 N UNK 0 -7.597 -1.156 0.447 0.00 0.00 N+0 HETATM 61 C UNK 0 -8.163 -0.177 1.258 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.450 1.228 1.138 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.524 1.800 -0.224 0.00 0.00 C+0 HETATM 64 C UNK 0 -8.829 2.485 -0.621 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.230 2.245 -2.030 0.00 0.00 C+0 HETATM 66 N UNK 0 -10.683 2.215 -2.161 0.00 0.00 N+0 HETATM 67 C UNK 0 -9.337 0.044 1.946 0.00 0.00 C+0 HETATM 68 O UNK 0 -10.387 -0.766 1.884 0.00 0.00 O+0 HETATM 69 N UNK 0 -9.669 1.259 2.755 0.00 0.00 N+0 HETATM 70 C UNK 0 -11.065 1.441 2.545 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.251 2.964 2.668 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.279 3.688 1.991 0.00 0.00 C+0 HETATM 73 C UNK 0 -13.470 4.275 2.217 0.00 0.00 C+0 HETATM 74 C UNK 0 -14.187 5.063 1.282 0.00 0.00 C+0 HETATM 75 C UNK 0 -13.682 5.259 0.051 0.00 0.00 C+0 HETATM 76 O UNK 0 -14.220 5.968 -0.995 0.00 0.00 O+0 HETATM 77 C UNK 0 -12.435 4.648 -0.239 0.00 0.00 C+0 HETATM 78 C UNK 0 -11.780 3.951 0.600 0.00 0.00 C+0 HETATM 79 C UNK 0 -12.250 0.743 2.821 0.00 0.00 C+0 HETATM 80 O UNK 0 -12.945 0.453 3.788 0.00 0.00 O+0 HETATM 81 N UNK 0 -12.754 0.346 1.465 0.00 0.00 N+0 HETATM 82 C UNK 0 -14.042 -0.149 1.238 0.00 0.00 C+0 HETATM 83 C UNK 0 -14.684 1.242 1.588 0.00 0.00 C+0 HETATM 84 C UNK 0 -16.062 1.451 1.492 0.00 0.00 C+0 HETATM 85 C UNK 0 -16.559 1.428 0.025 0.00 0.00 C+0 HETATM 86 C UNK 0 -16.779 0.199 2.088 0.00 0.00 C+0 HETATM 87 C UNK 0 -14.147 -0.351 -0.231 0.00 0.00 C+0 HETATM 88 O UNK 0 -13.910 0.513 -1.077 0.00 0.00 O+0 HETATM 89 N UNK 0 -14.511 -1.644 -0.616 0.00 0.00 N+0 HETATM 90 C UNK 0 -14.904 -2.578 -1.560 0.00 0.00 C+0 HETATM 91 C UNK 0 -16.451 -2.146 -1.874 0.00 0.00 C+0 HETATM 92 O UNK 0 -16.410 -1.085 -2.642 0.00 0.00 O+0 HETATM 93 C UNK 0 -15.130 -3.942 -0.843 0.00 0.00 C+0 HETATM 94 C UNK 0 -15.380 -5.000 -1.824 0.00 0.00 C+0 HETATM 95 C UNK 0 -14.117 -4.237 0.171 0.00 0.00 C+0 HETATM 96 C UNK 0 -8.211 -2.526 -3.015 0.00 0.00 C+0 HETATM 97 C UNK 0 -8.675 -1.102 -3.037 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.391 -2.919 -4.150 0.00 0.00 C+0 HETATM 99 C UNK 0 -4.455 1.561 -2.259 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.165 2.599 -1.179 0.00 0.00 C+0 HETATM 101 C UNK 0 -5.577 2.073 -3.124 0.00 0.00 C+0 HETATM 102 C UNK 0 2.115 -1.391 0.917 0.00 0.00 C+0 HETATM 103 C UNK 0 1.591 -0.266 1.830 0.00 0.00 C+0 HETATM 104 C UNK 0 1.765 -2.702 1.446 0.00 0.00 C+0 HETATM 105 C UNK 0 4.934 0.103 -1.770 0.00 0.00 C+0 HETATM 106 C UNK 0 4.239 0.729 -2.889 0.00 0.00 C+0 HETATM 107 C UNK 0 4.436 0.643 -0.460 0.00 0.00 C+0 HETATM 108 C UNK 0 7.905 0.133 1.282 0.00 0.00 C+0 HETATM 109 C UNK 0 6.811 -0.107 2.188 0.00 0.00 C+0 HETATM 110 C UNK 0 8.195 1.521 0.798 0.00 0.00 C+0 HETATM 111 C UNK 0 7.496 1.958 -0.439 0.00 0.00 C+0 HETATM 112 H UNK 0 16.569 2.448 3.331 0.00 0.00 H+0 HETATM 113 H UNK 0 15.749 0.943 2.979 0.00 0.00 H+0 HETATM 114 H UNK 0 15.095 2.647 2.436 0.00 0.00 H+0 HETATM 115 H UNK 0 17.814 1.950 1.572 0.00 0.00 H+0 HETATM 116 H UNK 0 17.518 1.649 -1.762 0.00 0.00 H+0 HETATM 117 H UNK 0 20.064 1.107 -2.076 0.00 0.00 H+0 HETATM 118 H UNK 0 20.933 0.763 0.542 0.00 0.00 H+0 HETATM 119 H UNK 0 18.479 2.943 -1.543 0.00 0.00 H+0 HETATM 120 H UNK 0 21.366 3.781 -1.224 0.00 0.00 H+0 HETATM 121 H UNK 0 20.010 4.827 -1.869 0.00 0.00 H+0 HETATM 122 H UNK 0 20.554 3.339 -2.818 0.00 0.00 H+0 HETATM 123 H UNK 0 20.478 3.896 0.555 0.00 0.00 H+0 HETATM 124 H UNK 0 19.403 2.637 1.086 0.00 0.00 H+0 HETATM 125 H UNK 0 17.444 4.170 0.961 0.00 0.00 H+0 HETATM 126 H UNK 0 18.825 5.221 1.397 0.00 0.00 H+0 HETATM 127 H UNK 0 18.182 5.046 -0.353 0.00 0.00 H+0 HETATM 128 H UNK 0 14.362 1.253 1.773 0.00 0.00 H+0 HETATM 129 H UNK 0 14.305 -1.055 2.448 0.00 0.00 H+0 HETATM 130 H UNK 0 15.979 -1.206 0.658 0.00 0.00 H+0 HETATM 131 H UNK 0 14.663 -1.559 -0.554 0.00 0.00 H+0 HETATM 132 H UNK 0 14.724 -3.200 1.996 0.00 0.00 H+0 HETATM 133 H UNK 0 15.842 -4.883 1.022 0.00 0.00 H+0 HETATM 134 H UNK 0 16.995 -3.486 0.677 0.00 0.00 H+0 HETATM 135 H UNK 0 15.857 -4.157 -0.600 0.00 0.00 H+0 HETATM 136 H UNK 0 12.863 -3.906 0.675 0.00 0.00 H+0 HETATM 137 H UNK 0 14.221 -4.621 -0.317 0.00 0.00 H+0 HETATM 138 H UNK 0 13.587 -3.048 -0.789 0.00 0.00 H+0 HETATM 139 H UNK 0 11.101 0.058 0.331 0.00 0.00 H+0 HETATM 140 H UNK 0 12.038 0.375 -2.250 0.00 0.00 H+0 HETATM 141 H UNK 0 12.263 -2.095 -2.588 0.00 0.00 H+0 HETATM 142 H UNK 0 10.678 -1.408 -3.046 0.00 0.00 H+0 HETATM 143 H UNK 0 11.553 -2.637 -0.330 0.00 0.00 H+0 HETATM 144 H UNK 0 9.888 -2.471 -0.568 0.00 0.00 H+0 HETATM 145 H UNK 0 10.468 -3.945 -2.852 0.00 0.00 H+0 HETATM 146 H UNK 0 11.453 -4.552 -1.476 0.00 0.00 H+0 HETATM 147 H UNK 0 8.960 -3.983 -0.471 0.00 0.00 H+0 HETATM 148 H UNK 0 9.597 -5.555 -0.770 0.00 0.00 H+0 HETATM 149 H UNK 0 9.395 -1.530 -1.327 0.00 0.00 H+0 HETATM 150 H UNK 0 8.332 -1.826 0.831 0.00 0.00 H+0 HETATM 151 H UNK 0 5.342 -1.635 0.449 0.00 0.00 H+0 HETATM 152 H UNK 0 5.392 -1.862 -2.461 0.00 0.00 H+0 HETATM 153 H UNK 0 2.407 -0.457 -2.353 0.00 0.00 H+0 HETATM 154 H UNK 0 1.863 0.331 -0.099 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.421 -2.351 0.476 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.704 -1.958 0.598 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.671 0.924 0.701 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.270 0.421 1.204 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.245 0.725 3.205 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.666 0.396 2.690 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.997 -1.431 4.085 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.218 -2.113 2.502 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.654 -2.298 2.782 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.001 -2.580 4.428 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.283 -0.204 3.313 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.146 -0.054 4.594 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.440 -0.430 0.273 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.757 0.650 -0.970 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.900 -1.501 -0.686 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.219 -3.555 -1.520 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.628 -1.452 0.668 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.909 0.224 0.076 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.490 1.157 1.598 0.00 0.00 H+0 HETATM 174 H UNK 0 -8.153 1.866 1.759 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.515 0.945 -0.964 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.707 2.483 -0.396 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.330 2.933 0.137 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.223 3.648 -0.927 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.822 1.318 -2.372 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.867 3.042 -2.780 0.00 0.00 H+0 HETATM 181 H UNK 0 -11.124 3.085 -2.115 0.00 0.00 H+0 HETATM 182 H UNK 0 -10.955 1.594 -1.313 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.060 1.784 3.341 0.00 0.00 H+0 HETATM 184 H UNK 0 -10.982 1.335 1.294 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.246 3.404 2.563 0.00 0.00 H+0 HETATM 186 H UNK 0 -11.489 3.032 3.810 0.00 0.00 H+0 HETATM 187 H UNK 0 -13.960 4.220 3.199 0.00 0.00 H+0 HETATM 188 H UNK 0 -15.127 5.489 1.595 0.00 0.00 H+0 HETATM 189 H UNK 0 -14.021 6.899 -1.282 0.00 0.00 H+0 HETATM 190 H UNK 0 -12.082 4.917 -1.253 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.899 3.454 0.382 0.00 0.00 H+0 HETATM 192 H UNK 0 -12.045 0.344 0.636 0.00 0.00 H+0 HETATM 193 H UNK 0 -14.434 -0.868 1.889 0.00 0.00 H+0 HETATM 194 H UNK 0 -14.226 1.619 2.522 0.00 0.00 H+0 HETATM 195 H UNK 0 -14.093 1.856 0.792 0.00 0.00 H+0 HETATM 196 H UNK 0 -16.485 2.301 1.982 0.00 0.00 H+0 HETATM 197 H UNK 0 -16.551 0.424 -0.332 0.00 0.00 H+0 HETATM 198 H UNK 0 -17.500 1.993 0.037 0.00 0.00 H+0 HETATM 199 H UNK 0 -15.815 2.091 -0.500 0.00 0.00 H+0 HETATM 200 H UNK 0 -17.798 0.460 2.253 0.00 0.00 H+0 HETATM 201 H UNK 0 -16.254 -0.033 2.997 0.00 0.00 H+0 HETATM 202 H UNK 0 -16.680 -0.592 1.304 0.00 0.00 H+0 HETATM 203 H UNK 0 -14.016 -2.273 0.222 0.00 0.00 H+0 HETATM 204 H UNK 0 -14.548 -2.664 -2.545 0.00 0.00 H+0 HETATM 205 H UNK 0 -16.894 -3.050 -2.133 0.00 0.00 H+0 HETATM 206 H UNK 0 -16.779 -1.911 -0.791 0.00 0.00 H+0 HETATM 207 H UNK 0 -16.377 -0.207 -2.467 0.00 0.00 H+0 HETATM 208 H UNK 0 -16.109 -3.809 -0.258 0.00 0.00 H+0 HETATM 209 H UNK 0 -16.210 -5.683 -1.635 0.00 0.00 H+0 HETATM 210 H UNK 0 -14.470 -5.714 -1.925 0.00 0.00 H+0 HETATM 211 H UNK 0 -15.559 -4.583 -2.858 0.00 0.00 H+0 HETATM 212 H UNK 0 -13.089 -4.276 -0.183 0.00 0.00 H+0 HETATM 213 H UNK 0 -14.147 -3.445 1.021 0.00 0.00 H+0 HETATM 214 H UNK 0 -14.345 -5.194 0.724 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.040 -3.173 -2.787 0.00 0.00 H+0 HETATM 216 H UNK 0 -8.111 -0.469 -3.789 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.333 -0.616 -2.071 0.00 0.00 H+0 HETATM 218 H UNK 0 -9.724 -0.958 -3.188 0.00 0.00 H+0 HETATM 219 H UNK 0 -7.359 -2.061 -4.914 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.959 -3.693 -4.800 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.408 -3.358 -3.987 0.00 0.00 H+0 HETATM 222 H UNK 0 -3.533 1.426 -2.871 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.968 3.358 -1.059 0.00 0.00 H+0 HETATM 224 H UNK 0 -4.068 2.108 -0.199 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.234 3.189 -1.437 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.865 3.106 -2.906 0.00 0.00 H+0 HETATM 227 H UNK 0 -6.481 1.437 -3.079 0.00 0.00 H+0 HETATM 228 H UNK 0 -5.245 2.034 -4.200 0.00 0.00 H+0 HETATM 229 H UNK 0 3.152 -1.267 0.937 0.00 0.00 H+0 HETATM 230 H UNK 0 1.491 -0.555 2.846 0.00 0.00 H+0 HETATM 231 H UNK 0 2.360 0.576 1.761 0.00 0.00 H+0 HETATM 232 H UNK 0 0.745 0.227 1.290 0.00 0.00 H+0 HETATM 233 H UNK 0 1.532 -2.513 2.555 0.00 0.00 H+0 HETATM 234 H UNK 0 1.049 -3.314 1.018 0.00 0.00 H+0 HETATM 235 H UNK 0 2.650 -3.430 1.619 0.00 0.00 H+0 HETATM 236 H UNK 0 6.005 0.227 -1.905 0.00 0.00 H+0 HETATM 237 H UNK 0 3.330 1.349 -2.515 0.00 0.00 H+0 HETATM 238 H UNK 0 4.080 0.139 -3.746 0.00 0.00 H+0 HETATM 239 H UNK 0 4.881 1.648 -3.214 0.00 0.00 H+0 HETATM 240 H UNK 0 4.973 1.458 0.055 0.00 0.00 H+0 HETATM 241 H UNK 0 4.264 -0.111 0.280 0.00 0.00 H+0 HETATM 242 H UNK 0 3.461 1.184 -0.702 0.00 0.00 H+0 HETATM 243 H UNK 0 8.865 -0.033 1.977 0.00 0.00 H+0 HETATM 244 H UNK 0 7.141 0.234 3.248 0.00 0.00 H+0 HETATM 245 H UNK 0 6.879 -1.256 2.421 0.00 0.00 H+0 HETATM 246 H UNK 0 5.811 0.186 2.108 0.00 0.00 H+0 HETATM 247 H UNK 0 7.575 2.172 1.589 0.00 0.00 H+0 HETATM 248 H UNK 0 9.172 1.886 0.987 0.00 0.00 H+0 HETATM 249 H UNK 0 7.851 1.743 -1.450 0.00 0.00 H+0 HETATM 250 H UNK 0 6.523 1.483 -0.378 0.00 0.00 H+0 HETATM 251 H UNK 0 7.306 3.040 -0.405 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 1 3 115 CONECT 3 2 4 13 CONECT 4 3 5 116 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 117 CONECT 8 7 118 CONECT 9 7 10 11 119 CONECT 10 9 120 121 122 CONECT 11 9 12 123 124 CONECT 12 11 125 126 127 CONECT 13 3 14 15 CONECT 14 13 CONECT 15 13 16 128 CONECT 16 15 17 21 129 CONECT 17 16 18 130 131 CONECT 18 17 19 20 132 CONECT 19 18 133 134 135 CONECT 20 18 136 137 138 CONECT 21 16 22 23 CONECT 22 21 CONECT 23 21 24 139 CONECT 24 23 25 29 140 CONECT 25 24 26 141 142 CONECT 26 25 27 143 144 CONECT 27 26 28 145 146 CONECT 28 27 147 148 CONECT 29 24 30 31 CONECT 30 29 CONECT 31 29 32 149 CONECT 32 31 33 108 150 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 151 CONECT 36 35 37 105 152 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 153 CONECT 40 39 41 102 154 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 155 CONECT 44 43 45 50 156 CONECT 45 44 46 157 158 CONECT 46 45 47 159 160 CONECT 47 46 48 161 162 CONECT 48 47 49 163 164 CONECT 49 48 165 166 CONECT 50 44 51 52 CONECT 51 50 CONECT 52 50 53 167 CONECT 53 52 54 99 168 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 169 CONECT 57 56 58 96 170 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 171 CONECT 61 60 62 67 172 CONECT 62 61 63 173 174 CONECT 63 62 64 175 176 CONECT 64 63 65 177 178 CONECT 65 64 66 179 180 CONECT 66 65 181 182 CONECT 67 61 68 69 CONECT 68 67 CONECT 69 67 70 183 CONECT 70 69 71 79 184 CONECT 71 70 72 185 186 CONECT 72 71 73 78 CONECT 73 72 74 187 CONECT 74 73 75 188 CONECT 75 74 76 77 CONECT 76 75 189 CONECT 77 75 78 190 CONECT 78 77 72 191 CONECT 79 70 80 81 CONECT 80 79 CONECT 81 79 82 192 CONECT 82 81 83 87 193 CONECT 83 82 84 194 195 CONECT 84 83 85 86 196 CONECT 85 84 197 198 199 CONECT 86 84 200 201 202 CONECT 87 82 88 89 CONECT 88 87 CONECT 89 87 90 203 CONECT 90 89 91 93 204 CONECT 91 90 92 205 206 CONECT 92 91 207 CONECT 93 90 94 95 208 CONECT 94 93 209 210 211 CONECT 95 93 212 213 214 CONECT 96 57 97 98 215 CONECT 97 96 216 217 218 CONECT 98 96 219 220 221 CONECT 99 53 100 101 222 CONECT 100 99 223 224 225 CONECT 101 99 226 227 228 CONECT 102 40 103 104 229 CONECT 103 102 230 231 232 CONECT 104 102 233 234 235 CONECT 105 36 106 107 236 CONECT 106 105 237 238 239 CONECT 107 105 240 241 242 CONECT 108 32 109 110 243 CONECT 109 108 244 245 246 CONECT 110 108 111 247 248 CONECT 111 110 249 250 251 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 2 CONECT 116 4 CONECT 117 7 CONECT 118 8 CONECT 119 9 CONECT 120 10 CONECT 121 10 CONECT 122 10 CONECT 123 11 CONECT 124 11 CONECT 125 12 CONECT 126 12 CONECT 127 12 CONECT 128 15 CONECT 129 16 CONECT 130 17 CONECT 131 17 CONECT 132 18 CONECT 133 19 CONECT 134 19 CONECT 135 19 CONECT 136 20 CONECT 137 20 CONECT 138 20 CONECT 139 23 CONECT 140 24 CONECT 141 25 CONECT 142 25 CONECT 143 26 CONECT 144 26 CONECT 145 27 CONECT 146 27 CONECT 147 28 CONECT 148 28 CONECT 149 31 CONECT 150 32 CONECT 151 35 CONECT 152 36 CONECT 153 39 CONECT 154 40 CONECT 155 43 CONECT 156 44 CONECT 157 45 CONECT 158 45 CONECT 159 46 CONECT 160 46 CONECT 161 47 CONECT 162 47 CONECT 163 48 CONECT 164 48 CONECT 165 49 CONECT 166 49 CONECT 167 52 CONECT 168 53 CONECT 169 56 CONECT 170 57 CONECT 171 60 CONECT 172 61 CONECT 173 62 CONECT 174 62 CONECT 175 63 CONECT 176 63 CONECT 177 64 CONECT 178 64 CONECT 179 65 CONECT 180 65 CONECT 181 66 CONECT 182 66 CONECT 183 69 CONECT 184 70 CONECT 185 71 CONECT 186 71 CONECT 187 73 CONECT 188 74 CONECT 189 76 CONECT 190 77 CONECT 191 78 CONECT 192 81 CONECT 193 82 CONECT 194 83 CONECT 195 83 CONECT 196 84 CONECT 197 85 CONECT 198 85 CONECT 199 85 CONECT 200 86 CONECT 201 86 CONECT 202 86 CONECT 203 89 CONECT 204 90 CONECT 205 91 CONECT 206 91 CONECT 207 92 CONECT 208 93 CONECT 209 94 CONECT 210 94 CONECT 211 94 CONECT 212 95 CONECT 213 95 CONECT 214 95 CONECT 215 96 CONECT 216 97 CONECT 217 97 CONECT 218 97 CONECT 219 98 CONECT 220 98 CONECT 221 98 CONECT 222 99 CONECT 223 100 CONECT 224 100 CONECT 225 100 CONECT 226 101 CONECT 227 101 CONECT 228 101 CONECT 229 102 CONECT 230 103 CONECT 231 103 CONECT 232 103 CONECT 233 104 CONECT 234 104 CONECT 235 104 CONECT 236 105 CONECT 237 106 CONECT 238 106 CONECT 239 106 CONECT 240 107 CONECT 241 107 CONECT 242 107 CONECT 243 108 CONECT 244 109 CONECT 245 109 CONECT 246 109 CONECT 247 110 CONECT 248 110 CONECT 249 111 CONECT 250 111 CONECT 251 111 MASTER 0 0 0 0 0 0 0 0 251 0 502 0 END SMILES for NP0020779 (Brevibacillin V)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[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])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(\N([H])C(=O)[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(\[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])N([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([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([H])([H])C([H])([H])C([H])([H])N([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([H])([H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0020779 (Brevibacillin V)InChI=1S/C79H140N16O16/c1-20-49(18)65(95-70(102)56(30-27-37-82)84-71(103)57(38-42(4)5)87-67(99)53(22-3)83-79(111)66(98)50(19)21-2)78(110)94-64(48(16)17)77(109)93-62(46(12)13)75(107)86-55(29-24-26-36-81)69(101)91-63(47(14)15)76(108)92-61(45(10)11)74(106)85-54(28-23-25-35-80)68(100)89-59(40-51-31-33-52(97)34-32-51)73(105)88-58(39-43(6)7)72(104)90-60(41-96)44(8)9/h22,31-34,42-50,54-66,96-98H,20-21,23-30,35-41,80-82H2,1-19H3,(H,83,111)(H,84,103)(H,85,106)(H,86,107)(H,87,99)(H,88,105)(H,89,100)(H,90,104)(H,91,101)(H,92,108)(H,93,109)(H,94,110)(H,95,102)/b53-22+/t49-,50-,54-,55+,56+,57-,58+,59-,60-,61-,62-,63+,64-,65+,66-/m1/s1 3D Structure for NP0020779 (Brevibacillin V) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H140N16O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1570.0850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1569.06332 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-amino-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S)-5-amino-2-[(2R)-2-[(2E)-2-[(2R,3R)-2-hydroxy-3-methylpentanamido]but-2-enamido]-4-methylpentanamido]pentanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-N-(1-{[(1S)-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-amino-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S)-5-amino-2-[(2R)-2-[(2E)-2-[(2R,3R)-2-hydroxy-3-methylpentanamido]but-2-enamido]-4-methylpentanamido]pentanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-N-(1-{[(1S)-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(O)C(=O)N\C(=C\C)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H140N16O16/c1-20-49(18)65(95-70(102)56(30-27-37-82)84-71(103)57(38-42(4)5)87-67(99)53(22-3)83-79(111)66(98)50(19)21-2)78(110)94-64(48(16)17)77(109)93-62(46(12)13)75(107)86-55(29-24-26-36-81)69(101)91-63(47(14)15)76(108)92-61(45(10)11)74(106)85-54(28-23-25-35-80)68(100)89-59(40-51-31-33-52(97)34-32-51)73(105)88-58(39-43(6)7)72(104)90-60(41-96)44(8)9/h22,31-34,42-50,54-66,96-98H,20-21,23-30,35-41,80-82H2,1-19H3,(H,83,111)(H,84,103)(H,85,106)(H,86,107)(H,87,99)(H,88,105)(H,89,100)(H,90,104)(H,91,101)(H,92,108)(H,93,109)(H,94,110)(H,95,102)/b53-22+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WDUFQGPNEYUNMM-ZSPMQPQXSA-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 | NPA026328 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146682781 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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