Showing NP-Card for Balticidin B (NP0012962)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:28:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012962 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Balticidin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Balticidin B is found in Anabaena cylindrica Bio33. Based on a literature review very few articles have been published on (2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-({12-chloro-1-[(1-{[(3R,12S,15Z)-15-ethylidene-5,11,14,17,20,23-hexahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-3,12-bis[2-(C-hydroxycarbonimidoyl)ethyl]-21-(1-hydroxyethyl)-7,25-dimethyl-2,8-dioxo-6-(1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,10,13,16,19,22-hexaen-24-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-1-hydroxypentadecan-2-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012962 (Balticidin B)
Mrv1652307012122013D
240244 0 0 0 0 999 V2000
-7.5057 4.9325 4.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1943 3.6039 3.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0784 6.2575 4.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5587 6.3000 5.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 7.6898 3.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 8.1889 3.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 9.4902 2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 10.3472 3.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
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118238 1 0 0 0 0
118239 1 0 0 0 0
120240 1 0 0 0 0
M END
3D MOL for NP0012962 (Balticidin B)
RDKit 3D
240244 0 0 0 0 0 0 0 0999 V2000
-7.5057 4.9325 4.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
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118238 1 0
118239 1 0
120240 1 0
M END
3D SDF for NP0012962 (Balticidin B)
Mrv1652307012122013D
240244 0 0 0 0 999 V2000
-7.5057 4.9325 4.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1943 3.6039 3.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 3.0222 3.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9750 3.8361 4.5805 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 4.4559 4.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 3.9304 5.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 5.5115 3.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0784 6.2575 4.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5587 6.3000 5.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 7.6898 3.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 8.1889 3.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 9.4902 2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 10.3472 3.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6692 11.6867 2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 9.8583 3.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 8.5467 4.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 5.3547 2.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 5.6810 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 6.8387 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1182 6.1367 -0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8132 2.9698 -4.0123 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0228 1.5871 -3.9130 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4436 -10.0361 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 -10.5642 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 -8.7283 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 -10.6463 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6534 -7.7697 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 -8.3753 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 -4.2349 5.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -5.4515 3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -5.5685 5.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 -1.4723 4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 -2.2101 3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 -3.1073 5.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 0.2922 5.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6995 0.9416 5.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1559 -0.7650 5.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4962 0.0671 7.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 -1.6495 7.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5174 -0.0905 10.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9371 -1.8017 9.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3375 -0.2879 2.9101 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
8 9 1 0 0 0 0
8 10 1 0 0 0 0
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11 12 1 0 0 0 0
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15 16 2 0 0 0 0
7 17 1 0 0 0 0
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18 19 2 0 0 0 0
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31 32 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
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62 63 1 0 0 0 0
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58 72 1 0 0 0 0
72 73 1 0 0 0 0
31 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
27 77 1 0 0 0 0
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80 81 2 0 0 0 0
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84 85 1 0 0 0 0
85 86 1 0 0 0 0
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82 88 1 0 0 0 0
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97100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
91106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
117119 2 0 0 0 0
114120 1 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
121 3 1 0 0 0 0
16 10 1 0 0 0 0
72 53 1 0 0 0 0
104 95 1 0 0 0 0
70 60 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
1125 1 0 0 0 0
2126 1 0 0 0 0
4127 1 0 0 0 0
7128 1 6 0 0 0
8129 1 1 0 0 0
9130 1 0 0 0 0
11131 1 0 0 0 0
12132 1 0 0 0 0
14133 1 0 0 0 0
15134 1 0 0 0 0
16135 1 0 0 0 0
17136 1 0 0 0 0
20137 1 6 0 0 0
21138 1 6 0 0 0
22139 1 0 0 0 0
22140 1 0 0 0 0
22141 1 0 0 0 0
23142 1 0 0 0 0
24143 1 0 0 0 0
27144 1 6 0 0 0
28145 1 0 0 0 0
31146 1 1 0 0 0
32147 1 0 0 0 0
35148 1 1 0 0 0
36149 1 0 0 0 0
37150 1 1 0 0 0
38151 1 0 0 0 0
38152 1 0 0 0 0
39153 1 0 0 0 0
39154 1 0 0 0 0
40155 1 0 0 0 0
40156 1 0 0 0 0
41157 1 0 0 0 0
41158 1 0 0 0 0
42159 1 0 0 0 0
42160 1 0 0 0 0
43161 1 0 0 0 0
43162 1 0 0 0 0
44163 1 0 0 0 0
44164 1 0 0 0 0
45165 1 0 0 0 0
45166 1 0 0 0 0
46167 1 0 0 0 0
46168 1 0 0 0 0
47169 1 1 0 0 0
49170 1 0 0 0 0
49171 1 0 0 0 0
50172 1 0 0 0 0
50173 1 0 0 0 0
51174 1 0 0 0 0
51175 1 0 0 0 0
51176 1 0 0 0 0
53177 1 1 0 0 0
55178 1 0 0 0 0
55179 1 0 0 0 0
56180 1 1 0 0 0
57181 1 0 0 0 0
58182 1 1 0 0 0
60183 1 1 0 0 0
62184 1 1 0 0 0
65185 1 0 0 0 0
66186 1 1 0 0 0
67187 1 0 0 0 0
68188 1 6 0 0 0
69189 1 0 0 0 0
70190 1 6 0 0 0
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72192 1 1 0 0 0
73193 1 0 0 0 0
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75195 1 0 0 0 0
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75197 1 0 0 0 0
76198 1 0 0 0 0
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78200 1 0 0 0 0
78201 1 0 0 0 0
78202 1 0 0 0 0
82203 1 6 0 0 0
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83205 1 0 0 0 0
84206 1 0 0 0 0
84207 1 0 0 0 0
86208 1 0 0 0 0
86209 1 0 0 0 0
88210 1 0 0 0 0
91211 1 6 0 0 0
92212 1 6 0 0 0
93213 1 0 0 0 0
93214 1 0 0 0 0
93215 1 0 0 0 0
95216 1 6 0 0 0
97217 1 6 0 0 0
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98219 1 0 0 0 0
99220 1 0 0 0 0
100221 1 1 0 0 0
101222 1 0 0 0 0
102223 1 6 0 0 0
103224 1 0 0 0 0
104225 1 1 0 0 0
105226 1 0 0 0 0
107227 1 0 0 0 0
107228 1 0 0 0 0
107229 1 0 0 0 0
110230 1 0 0 0 0
110231 1 0 0 0 0
111232 1 0 0 0 0
114233 1 1 0 0 0
115234 1 0 0 0 0
115235 1 0 0 0 0
116236 1 0 0 0 0
116237 1 0 0 0 0
118238 1 0 0 0 0
118239 1 0 0 0 0
120240 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012962
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]([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])(Cl)C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]3([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H118ClN11O35/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(119-73-60(104)61(41(92)30-116-73)121-75-59(103)56(100)57(101)62(122-75)71(113)114)54(98)70(112)84-48(32(4)90)65(107)85-49-33(5)117-72(115)40(25-27-45(78)94)82-69(111)51(34(6)118-74-58(102)55(99)53(97)43(29-88)120-74)87(7)46(95)28-79-63(105)39(24-26-44(77)93)81-64(106)38(9-2)80-68(110)50(52(96)35-20-22-37(91)23-21-35)86-66(108)47(31(3)89)83-67(49)109/h9,20-23,31-34,36,39-43,47-62,73-75,88-92,96-104H,8,10-19,24-30H2,1-7H3,(H2,77,93)(H2,78,94)(H,79,105)(H,80,110)(H,81,106)(H,82,111)(H,83,109)(H,84,112)(H,85,107)(H,86,108)(H,113,114)/b38-9-/t31-,32-,33-,34-,36-,39-,40+,41+,42-,43-,47+,48+,49-,50+,51+,52+,53-,54-,55+,56+,57-,58+,59-,60-,61+,62+,73-,74-,75-/m0/s1
> <INCHI_KEY>
WIWYCHBUTVJEHX-IDUONOJXSA-N
> <FORMULA>
C75H118ClN11O35
> <MOLECULAR_WEIGHT>
1769.26
> <EXACT_MASS>
1767.7480322
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
240
> <JCHEM_AVERAGE_POLARIZABILITY>
174.85769714474486
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-{[(2S,12S)-1-{[(1R,2S)-1-{[(6R,12S,15Z,18R,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-21-[(1S)-1-hydroxyethyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-12-chloro-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_LOGP>
-8.658005402666667
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.45559616376078
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.178463715270204
> <JCHEM_PKA_STRONGEST_BASIC>
-4.025115303780731
> <JCHEM_POLAR_SURFACE_AREA>
741.4900000000004
> <JCHEM_REFRACTIVITY>
411.3649
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-{[(2S,12S)-1-{[(1R,2S)-1-{[(6R,12S,15Z,18R,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-21-[(1S)-1-hydroxyethyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-12-chloro-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012962 (Balticidin B)
RDKit 3D
240244 0 0 0 0 0 0 0 0999 V2000
-7.5057 4.9325 4.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1943 3.6039 3.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 3.0222 3.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9750 3.8361 4.5805 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 4.4559 4.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 3.9304 5.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 5.5115 3.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0784 6.2575 4.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5587 6.3000 5.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 7.6898 3.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 8.1889 3.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 9.4902 2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 10.3472 3.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6692 11.6867 2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 9.8583 3.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 8.5467 4.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 5.3547 2.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 5.6810 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 6.8387 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 5.1704 0.6193 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1182 6.1367 -0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4624 7.3753 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 6.4542 -1.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 4.8920 1.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 4.2672 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 4.8285 1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9738 3.0130 0.4160 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2140 3.4346 -0.9916 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 2.9686 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 2.1963 -1.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 3.2860 -3.4633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4272 2.5758 -4.1578 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 3.1599 -5.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 4.4051 -5.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 2.3657 -5.6068 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5019 3.0296 -6.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 0.9430 -5.9255 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2496 0.8443 -7.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 1.6358 -8.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 1.0556 -7.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 -0.3345 -8.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 -0.8868 -7.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8936 -2.2940 -8.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1559 -2.9151 -7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 -2.9936 -6.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3947 -3.6710 -5.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3060 -3.7557 -4.1595 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8640 -4.7152 -3.6901 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5530 -4.4169 -3.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7495 -3.5905 -4.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5561 -2.2158 -3.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4041 0.1494 -5.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 -0.7073 -4.4893 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1060 -2.0108 -4.8363 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 -2.8155 -3.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 -2.0927 -2.6620 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2160 -1.6342 -2.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 -1.0733 -2.0304 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4411 -0.1107 -1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 0.1673 -0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6815 0.3879 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 0.2898 2.1629 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2585 1.1600 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 0.8406 4.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 2.2182 3.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 0.5319 2.4711 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5043 1.0299 3.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 1.6792 1.5651 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6956 2.5289 1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 1.4685 0.1247 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6603 1.2891 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 -0.3973 -3.2099 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0339 -0.8274 -3.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 2.9698 -4.0123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9582 3.4752 -5.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 1.5871 -3.9130 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 2.0855 0.9041 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7686 1.5482 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 0.9644 1.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 0.0119 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7649 0.2811 3.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 -1.4923 2.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6753 -2.0271 3.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 -3.4496 3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6531 -3.6477 5.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0186 -4.9118 5.4827 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 -2.6438 5.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 -2.2268 1.6821 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 -3.3305 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 -4.4436 1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 -3.6729 2.4153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8063 -4.8609 1.6688 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2675 -4.9827 2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -6.0027 2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 -6.8183 1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5637 -7.3023 1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8245 -7.9761 -0.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2741 -8.2655 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 -7.0526 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 -9.2782 -0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1981 -9.7741 -1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -9.0610 0.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9179 -10.3033 0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 -8.0957 1.2514 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0012962 (Balticidin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -7.506 4.933 4.512 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.194 3.604 3.937 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.949 3.022 3.955 0.00 0.00 C+0 HETATM 4 N UNK 0 -4.975 3.836 4.580 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.751 4.456 4.341 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.827 3.930 5.114 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.184 5.511 3.506 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.078 6.258 4.304 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.559 6.300 5.615 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.994 7.690 3.885 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.852 8.189 3.285 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.709 9.490 2.883 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.772 10.347 3.091 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.669 11.687 2.693 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.921 9.858 3.688 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.052 8.547 4.090 0.00 0.00 C+0 HETATM 17 N UNK 0 -2.895 5.355 2.119 0.00 0.00 N+0 HETATM 18 C UNK 0 -1.907 5.681 1.177 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.156 6.839 0.545 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.658 5.170 0.619 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.118 6.137 -0.473 0.00 0.00 C+0 HETATM 22 C UNK 0 0.462 7.375 0.111 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.192 6.454 -1.281 0.00 0.00 O+0 HETATM 24 N UNK 0 0.473 4.892 1.432 0.00 0.00 N+0 HETATM 25 C UNK 0 1.704 4.267 1.135 0.00 0.00 C+0 HETATM 26 O UNK 0 2.768 4.829 1.527 0.00 0.00 O+0 HETATM 27 C UNK 0 1.974 3.013 0.416 0.00 0.00 C+0 HETATM 28 N UNK 0 2.214 3.435 -0.992 0.00 0.00 N+0 HETATM 29 C UNK 0 1.367 2.969 -2.008 0.00 0.00 C+0 HETATM 30 O UNK 0 0.420 2.196 -1.667 0.00 0.00 O+0 HETATM 31 C UNK 0 1.461 3.286 -3.463 0.00 0.00 C+0 HETATM 32 N UNK 0 0.427 2.576 -4.158 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.539 3.160 -5.004 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.533 4.405 -5.262 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.602 2.366 -5.607 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.502 3.030 -6.381 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.312 0.943 -5.926 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.250 0.844 -7.450 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.126 1.636 -8.015 0.00 0.00 C+0 HETATM 40 C UNK 0 1.220 1.056 -7.564 0.00 0.00 C+0 HETATM 41 C UNK 0 1.396 -0.335 -8.059 0.00 0.00 C+0 HETATM 42 C UNK 0 2.740 -0.887 -7.553 0.00 0.00 C+0 HETATM 43 C UNK 0 2.894 -2.294 -8.103 0.00 0.00 C+0 HETATM 44 C UNK 0 4.156 -2.915 -7.625 0.00 0.00 C+0 HETATM 45 C UNK 0 4.090 -2.994 -6.119 0.00 0.00 C+0 HETATM 46 C UNK 0 5.395 -3.671 -5.657 0.00 0.00 C+0 HETATM 47 C UNK 0 5.306 -3.756 -4.160 0.00 0.00 C+0 HETATM 48 Cl UNK 0 3.864 -4.715 -3.690 0.00 0.00 Cl+0 HETATM 49 C UNK 0 6.553 -4.417 -3.630 0.00 0.00 C+0 HETATM 50 C UNK 0 7.750 -3.591 -4.020 0.00 0.00 C+0 HETATM 51 C UNK 0 7.556 -2.216 -3.416 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.404 0.149 -5.497 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.972 -0.707 -4.489 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.106 -2.011 -4.836 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.561 -2.816 -3.856 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.085 -2.093 -2.662 0.00 0.00 C+0 HETATM 57 O UNK 0 0.216 -1.634 -2.876 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.990 -1.073 -2.030 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.441 -0.111 -1.298 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.705 0.167 -0.025 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.682 0.388 0.836 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.910 0.290 2.163 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.259 1.160 3.124 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.534 0.841 4.360 0.00 0.00 O+0 HETATM 65 O UNK 0 0.559 2.218 3.061 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.421 0.532 2.471 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.504 1.030 3.780 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.736 1.679 1.565 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.696 2.529 1.922 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.561 1.468 0.125 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.660 1.289 -0.643 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.720 -0.397 -3.210 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.034 -0.827 -3.320 0.00 0.00 O+0 HETATM 74 C UNK 0 2.813 2.970 -4.012 0.00 0.00 C+0 HETATM 75 C UNK 0 2.958 3.475 -5.409 0.00 0.00 C+0 HETATM 76 O UNK 0 3.023 1.587 -3.913 0.00 0.00 O+0 HETATM 77 C UNK 0 3.031 2.086 0.904 0.00 0.00 C+0 HETATM 78 C UNK 0 3.769 1.548 -0.361 0.00 0.00 C+0 HETATM 79 O UNK 0 2.759 0.964 1.583 0.00 0.00 O+0 HETATM 80 C UNK 0 2.834 0.012 2.447 0.00 0.00 C+0 HETATM 81 O UNK 0 2.765 0.281 3.726 0.00 0.00 O+0 HETATM 82 C UNK 0 3.003 -1.492 2.330 0.00 0.00 C+0 HETATM 83 C UNK 0 3.675 -2.027 3.539 0.00 0.00 C+0 HETATM 84 C UNK 0 3.977 -3.450 3.672 0.00 0.00 C+0 HETATM 85 C UNK 0 4.653 -3.648 5.016 0.00 0.00 C+0 HETATM 86 N UNK 0 5.019 -4.912 5.483 0.00 0.00 N+0 HETATM 87 O UNK 0 4.897 -2.644 5.734 0.00 0.00 O+0 HETATM 88 N UNK 0 1.976 -2.227 1.682 0.00 0.00 N+0 HETATM 89 C UNK 0 1.143 -3.330 1.873 0.00 0.00 C+0 HETATM 90 O UNK 0 1.689 -4.444 1.414 0.00 0.00 O+0 HETATM 91 C UNK 0 -0.165 -3.673 2.415 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.806 -4.861 1.669 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.268 -4.983 2.066 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.148 -6.003 2.075 0.00 0.00 O+0 HETATM 95 C UNK 0 0.274 -6.818 1.074 0.00 0.00 C+0 HETATM 96 O UNK 0 1.564 -7.302 1.163 0.00 0.00 O+0 HETATM 97 C UNK 0 1.825 -7.976 -0.040 0.00 0.00 C+0 HETATM 98 C UNK 0 3.274 -8.265 -0.246 0.00 0.00 C+0 HETATM 99 O UNK 0 4.004 -7.053 -0.264 0.00 0.00 O+0 HETATM 100 C UNK 0 1.054 -9.278 -0.105 0.00 0.00 C+0 HETATM 101 O UNK 0 1.198 -9.774 -1.415 0.00 0.00 O+0 HETATM 102 C UNK 0 -0.409 -9.061 0.133 0.00 0.00 C+0 HETATM 103 O UNK 0 -0.918 -10.303 0.589 0.00 0.00 O+0 HETATM 104 C UNK 0 -0.610 -8.096 1.251 0.00 0.00 C+0 HETATM 105 O UNK 0 -0.257 -8.623 2.491 0.00 0.00 O+0 HETATM 106 N UNK 0 -0.360 -4.000 3.796 0.00 0.00 N+0 HETATM 107 C UNK 0 0.575 -4.863 4.545 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.462 -3.574 4.575 0.00 0.00 C+0 HETATM 109 O UNK 0 -1.914 -4.326 5.510 0.00 0.00 O+0 HETATM 110 C UNK 0 -2.240 -2.305 4.485 0.00 0.00 C+0 HETATM 111 N UNK 0 -3.558 -2.344 5.081 0.00 0.00 N+0 HETATM 112 C UNK 0 -4.728 -1.650 4.884 0.00 0.00 C+0 HETATM 113 O UNK 0 -5.753 -2.401 4.564 0.00 0.00 O+0 HETATM 114 C UNK 0 -5.111 -0.220 4.951 0.00 0.00 C+0 HETATM 115 C UNK 0 -6.394 -0.100 5.807 0.00 0.00 C+0 HETATM 116 C UNK 0 -6.196 -0.589 7.208 0.00 0.00 C+0 HETATM 117 C UNK 0 -7.501 -0.443 7.942 0.00 0.00 C+0 HETATM 118 N UNK 0 -7.666 -0.803 9.292 0.00 0.00 N+0 HETATM 119 O UNK 0 -8.518 0.020 7.348 0.00 0.00 O+0 HETATM 120 N UNK 0 -5.458 0.416 3.729 0.00 0.00 N+0 HETATM 121 C UNK 0 -5.905 1.679 3.377 0.00 0.00 C+0 HETATM 122 O UNK 0 -6.458 1.716 2.184 0.00 0.00 O+0 HETATM 123 H UNK 0 -8.185 4.824 5.381 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.048 5.522 3.733 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.602 5.534 4.742 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.049 3.079 3.456 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.366 4.019 5.624 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.962 6.393 3.605 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.098 5.833 4.178 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.858 5.942 6.203 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.021 7.491 3.126 0.00 0.00 H+0 HETATM 132 H UNK 0 0.193 9.841 2.420 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.977 11.901 1.730 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.746 10.532 3.853 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.965 8.170 4.563 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.760 4.827 1.686 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.787 4.250 -0.010 0.00 0.00 H+0 HETATM 138 H UNK 0 0.652 5.650 -1.069 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.263 8.185 0.328 0.00 0.00 H+0 HETATM 140 H UNK 0 1.072 7.217 1.034 0.00 0.00 H+0 HETATM 141 H UNK 0 1.202 7.830 -0.618 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.536 5.647 -1.731 0.00 0.00 H+0 HETATM 143 H UNK 0 0.368 5.214 2.446 0.00 0.00 H+0 HETATM 144 H UNK 0 1.055 2.389 0.315 0.00 0.00 H+0 HETATM 145 H UNK 0 2.986 4.076 -1.245 0.00 0.00 H+0 HETATM 146 H UNK 0 1.337 4.406 -3.596 0.00 0.00 H+0 HETATM 147 H UNK 0 0.411 1.540 -3.994 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.321 2.265 -4.603 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.324 4.005 -6.349 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.406 0.565 -5.471 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.177 -0.208 -7.765 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.236 1.190 -7.865 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.125 2.698 -7.702 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.141 1.645 -9.124 0.00 0.00 H+0 HETATM 155 H UNK 0 2.025 1.701 -7.997 0.00 0.00 H+0 HETATM 156 H UNK 0 1.259 1.167 -6.470 0.00 0.00 H+0 HETATM 157 H UNK 0 1.532 -0.292 -9.179 0.00 0.00 H+0 HETATM 158 H UNK 0 0.579 -0.999 -7.764 0.00 0.00 H+0 HETATM 159 H UNK 0 2.709 -0.824 -6.471 0.00 0.00 H+0 HETATM 160 H UNK 0 3.540 -0.244 -7.966 0.00 0.00 H+0 HETATM 161 H UNK 0 1.996 -2.868 -7.765 0.00 0.00 H+0 HETATM 162 H UNK 0 2.910 -2.185 -9.207 0.00 0.00 H+0 HETATM 163 H UNK 0 4.272 -3.962 -7.985 0.00 0.00 H+0 HETATM 164 H UNK 0 5.015 -2.325 -7.980 0.00 0.00 H+0 HETATM 165 H UNK 0 4.117 -1.994 -5.627 0.00 0.00 H+0 HETATM 166 H UNK 0 3.286 -3.652 -5.765 0.00 0.00 H+0 HETATM 167 H UNK 0 5.514 -4.655 -6.112 0.00 0.00 H+0 HETATM 168 H UNK 0 6.192 -3.010 -6.018 0.00 0.00 H+0 HETATM 169 H UNK 0 5.202 -2.775 -3.673 0.00 0.00 H+0 HETATM 170 H UNK 0 6.494 -4.353 -2.511 0.00 0.00 H+0 HETATM 171 H UNK 0 6.660 -5.460 -3.993 0.00 0.00 H+0 HETATM 172 H UNK 0 8.658 -4.016 -3.490 0.00 0.00 H+0 HETATM 173 H UNK 0 7.919 -3.488 -5.087 0.00 0.00 H+0 HETATM 174 H UNK 0 6.912 -2.309 -2.513 0.00 0.00 H+0 HETATM 175 H UNK 0 8.512 -1.768 -3.062 0.00 0.00 H+0 HETATM 176 H UNK 0 7.117 -1.504 -4.125 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.907 -0.419 -4.313 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.228 -3.686 -3.614 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.633 -3.319 -4.307 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.899 -2.944 -1.886 0.00 0.00 H+0 HETATM 181 H UNK 0 0.686 -2.347 -3.375 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.796 -1.670 -1.558 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.337 -0.663 0.371 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.742 -0.736 2.497 0.00 0.00 H+0 HETATM 185 H UNK 0 1.178 2.493 3.784 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.021 -0.323 2.456 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.108 1.771 3.754 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.634 2.175 1.895 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.858 2.981 2.776 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.950 2.245 -0.318 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.094 2.091 -0.998 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.734 0.674 -2.991 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.607 -0.046 -3.513 0.00 0.00 H+0 HETATM 194 H UNK 0 3.603 3.507 -3.401 0.00 0.00 H+0 HETATM 195 H UNK 0 3.886 4.130 -5.469 0.00 0.00 H+0 HETATM 196 H UNK 0 3.128 2.667 -6.149 0.00 0.00 H+0 HETATM 197 H UNK 0 2.104 4.075 -5.729 0.00 0.00 H+0 HETATM 198 H UNK 0 3.972 1.375 -3.768 0.00 0.00 H+0 HETATM 199 H UNK 0 3.844 2.772 1.307 0.00 0.00 H+0 HETATM 200 H UNK 0 4.074 2.413 -0.985 0.00 0.00 H+0 HETATM 201 H UNK 0 4.724 1.081 -0.038 0.00 0.00 H+0 HETATM 202 H UNK 0 3.115 0.912 -0.955 0.00 0.00 H+0 HETATM 203 H UNK 0 3.921 -1.411 1.606 0.00 0.00 H+0 HETATM 204 H UNK 0 4.640 -1.478 3.771 0.00 0.00 H+0 HETATM 205 H UNK 0 3.037 -1.726 4.427 0.00 0.00 H+0 HETATM 206 H UNK 0 3.177 -4.173 3.664 0.00 0.00 H+0 HETATM 207 H UNK 0 4.804 -3.687 2.956 0.00 0.00 H+0 HETATM 208 H UNK 0 4.883 -5.752 4.883 0.00 0.00 H+0 HETATM 209 H UNK 0 5.428 -5.068 6.429 0.00 0.00 H+0 HETATM 210 H UNK 0 1.867 -1.734 0.691 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.917 -2.832 2.299 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.715 -4.801 0.572 0.00 0.00 H+0 HETATM 213 H UNK 0 -2.424 -5.400 3.054 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.739 -5.668 1.332 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.727 -4.011 1.924 0.00 0.00 H+0 HETATM 216 H UNK 0 0.095 -6.437 0.046 0.00 0.00 H+0 HETATM 217 H UNK 0 1.405 -7.330 -0.853 0.00 0.00 H+0 HETATM 218 H UNK 0 3.685 -8.989 0.459 0.00 0.00 H+0 HETATM 219 H UNK 0 3.466 -8.698 -1.272 0.00 0.00 H+0 HETATM 220 H UNK 0 3.459 -6.364 -0.716 0.00 0.00 H+0 HETATM 221 H UNK 0 1.444 -10.036 0.602 0.00 0.00 H+0 HETATM 222 H UNK 0 0.623 -10.564 -1.571 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.980 -8.728 -0.745 0.00 0.00 H+0 HETATM 224 H UNK 0 -0.425 -10.646 1.347 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.653 -7.770 1.341 0.00 0.00 H+0 HETATM 226 H UNK 0 0.634 -8.375 2.798 0.00 0.00 H+0 HETATM 227 H UNK 0 1.189 -4.235 5.210 0.00 0.00 H+0 HETATM 228 H UNK 0 1.214 -5.452 3.908 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.001 -5.569 5.185 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.634 -1.472 4.914 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.376 -2.210 3.435 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.593 -3.107 5.851 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.377 0.292 5.583 0.00 0.00 H+0 HETATM 234 H UNK 0 -6.699 0.942 5.773 0.00 0.00 H+0 HETATM 235 H UNK 0 -7.156 -0.765 5.314 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.496 0.067 7.780 0.00 0.00 H+0 HETATM 237 H UNK 0 -5.915 -1.650 7.249 0.00 0.00 H+0 HETATM 238 H UNK 0 -7.517 -0.091 10.040 0.00 0.00 H+0 HETATM 239 H UNK 0 -7.937 -1.802 9.485 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.338 -0.288 2.910 0.00 0.00 H+0 CONECT 1 2 123 124 125 CONECT 2 1 3 126 CONECT 3 2 4 121 CONECT 4 3 5 127 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 17 128 CONECT 8 7 9 10 129 CONECT 9 8 130 CONECT 10 8 11 16 CONECT 11 10 12 131 CONECT 12 11 13 132 CONECT 13 12 14 15 CONECT 14 13 133 CONECT 15 13 16 134 CONECT 16 15 10 135 CONECT 17 7 18 136 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 24 137 CONECT 21 20 22 23 138 CONECT 22 21 139 140 141 CONECT 23 21 142 CONECT 24 20 25 143 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 77 144 CONECT 28 27 29 145 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 74 146 CONECT 32 31 33 147 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 148 CONECT 36 35 149 CONECT 37 35 38 52 150 CONECT 38 37 39 151 152 CONECT 39 38 40 153 154 CONECT 40 39 41 155 156 CONECT 41 40 42 157 158 CONECT 42 41 43 159 160 CONECT 43 42 44 161 162 CONECT 44 43 45 163 164 CONECT 45 44 46 165 166 CONECT 46 45 47 167 168 CONECT 47 46 48 49 169 CONECT 48 47 CONECT 49 47 50 170 171 CONECT 50 49 51 172 173 CONECT 51 50 174 175 176 CONECT 52 37 53 CONECT 53 52 54 72 177 CONECT 54 53 55 CONECT 55 54 56 178 179 CONECT 56 55 57 58 180 CONECT 57 56 181 CONECT 58 56 59 72 182 CONECT 59 58 60 CONECT 60 59 61 70 183 CONECT 61 60 62 CONECT 62 61 63 66 184 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 185 CONECT 66 62 67 68 186 CONECT 67 66 187 CONECT 68 66 69 70 188 CONECT 69 68 189 CONECT 70 68 71 60 190 CONECT 71 70 191 CONECT 72 58 73 53 192 CONECT 73 72 193 CONECT 74 31 75 76 194 CONECT 75 74 195 196 197 CONECT 76 74 198 CONECT 77 27 78 79 199 CONECT 78 77 200 201 202 CONECT 79 77 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 88 203 CONECT 83 82 84 204 205 CONECT 84 83 85 206 207 CONECT 85 84 86 87 CONECT 86 85 208 209 CONECT 87 85 CONECT 88 82 89 210 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 106 211 CONECT 92 91 93 94 212 CONECT 93 92 213 214 215 CONECT 94 92 95 CONECT 95 94 96 104 216 CONECT 96 95 97 CONECT 97 96 98 100 217 CONECT 98 97 99 218 219 CONECT 99 98 220 CONECT 100 97 101 102 221 CONECT 101 100 222 CONECT 102 100 103 104 223 CONECT 103 102 224 CONECT 104 102 105 95 225 CONECT 105 104 226 CONECT 106 91 107 108 CONECT 107 106 227 228 229 CONECT 108 106 109 110 CONECT 109 108 CONECT 110 108 111 230 231 CONECT 111 110 112 232 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 120 233 CONECT 115 114 116 234 235 CONECT 116 115 117 236 237 CONECT 117 116 118 119 CONECT 118 117 238 239 CONECT 119 117 CONECT 120 114 121 240 CONECT 121 120 122 3 CONECT 122 121 CONECT 123 1 CONECT 124 1 CONECT 125 1 CONECT 126 2 CONECT 127 4 CONECT 128 7 CONECT 129 8 CONECT 130 9 CONECT 131 11 CONECT 132 12 CONECT 133 14 CONECT 134 15 CONECT 135 16 CONECT 136 17 CONECT 137 20 CONECT 138 21 CONECT 139 22 CONECT 140 22 CONECT 141 22 CONECT 142 23 CONECT 143 24 CONECT 144 27 CONECT 145 28 CONECT 146 31 CONECT 147 32 CONECT 148 35 CONECT 149 36 CONECT 150 37 CONECT 151 38 CONECT 152 38 CONECT 153 39 CONECT 154 39 CONECT 155 40 CONECT 156 40 CONECT 157 41 CONECT 158 41 CONECT 159 42 CONECT 160 42 CONECT 161 43 CONECT 162 43 CONECT 163 44 CONECT 164 44 CONECT 165 45 CONECT 166 45 CONECT 167 46 CONECT 168 46 CONECT 169 47 CONECT 170 49 CONECT 171 49 CONECT 172 50 CONECT 173 50 CONECT 174 51 CONECT 175 51 CONECT 176 51 CONECT 177 53 CONECT 178 55 CONECT 179 55 CONECT 180 56 CONECT 181 57 CONECT 182 58 CONECT 183 60 CONECT 184 62 CONECT 185 65 CONECT 186 66 CONECT 187 67 CONECT 188 68 CONECT 189 69 CONECT 190 70 CONECT 191 71 CONECT 192 72 CONECT 193 73 CONECT 194 74 CONECT 195 75 CONECT 196 75 CONECT 197 75 CONECT 198 76 CONECT 199 77 CONECT 200 78 CONECT 201 78 CONECT 202 78 CONECT 203 82 CONECT 204 83 CONECT 205 83 CONECT 206 84 CONECT 207 84 CONECT 208 86 CONECT 209 86 CONECT 210 88 CONECT 211 91 CONECT 212 92 CONECT 213 93 CONECT 214 93 CONECT 215 93 CONECT 216 95 CONECT 217 97 CONECT 218 98 CONECT 219 98 CONECT 220 99 CONECT 221 100 CONECT 222 101 CONECT 223 102 CONECT 224 103 CONECT 225 104 CONECT 226 105 CONECT 227 107 CONECT 228 107 CONECT 229 107 CONECT 230 110 CONECT 231 110 CONECT 232 111 CONECT 233 114 CONECT 234 115 CONECT 235 115 CONECT 236 116 CONECT 237 116 CONECT 238 118 CONECT 239 118 CONECT 240 120 MASTER 0 0 0 0 0 0 0 0 240 0 488 0 END SMILES for NP0012962 (Balticidin B)[H]OC(=O)[C@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]([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])(Cl)C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]3([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0012962 (Balticidin B)InChI=1S/C75H118ClN11O35/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(119-73-60(104)61(41(92)30-116-73)121-75-59(103)56(100)57(101)62(122-75)71(113)114)54(98)70(112)84-48(32(4)90)65(107)85-49-33(5)117-72(115)40(25-27-45(78)94)82-69(111)51(34(6)118-74-58(102)55(99)53(97)43(29-88)120-74)87(7)46(95)28-79-63(105)39(24-26-44(77)93)81-64(106)38(9-2)80-68(110)50(52(96)35-20-22-37(91)23-21-35)86-66(108)47(31(3)89)83-67(49)109/h9,20-23,31-34,36,39-43,47-62,73-75,88-92,96-104H,8,10-19,24-30H2,1-7H3,(H2,77,93)(H2,78,94)(H,79,105)(H,80,110)(H,81,106)(H,82,111)(H,83,109)(H,84,112)(H,85,107)(H,86,108)(H,113,114)/b38-9-/t31-,32-,33-,34-,36-,39-,40+,41+,42-,43-,47+,48+,49-,50+,51+,52+,53-,54-,55+,56+,57-,58+,59-,60-,61+,62+,73-,74-,75-/m0/s1 3D Structure for NP0012962 (Balticidin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H118ClN11O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1769.2600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1767.74803 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-{[(2S,12S)-1-{[(1R,2S)-1-{[(6R,12S,15Z,18R,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-21-[(1S)-1-hydroxyethyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-12-chloro-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-{[(2S,12S)-1-{[(1R,2S)-1-{[(6R,12S,15Z,18R,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-21-[(1S)-1-hydroxyethyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-12-chloro-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(Cl)CCCCCCCCCC(O[C@@H]1OC[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C(O)=O)[C@@H]1O)C(O)C(=O)NC(C(C)O)C(=O)NC1C(C)OC(=O)[C@@H](CCC(N)=O)NC(=O)C(C(C)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)\C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(O)C1=CC=C(O)C=C1)=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H118ClN11O35/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(119-73-60(104)61(41(92)30-116-73)121-75-59(103)56(100)57(101)62(122-75)71(113)114)54(98)70(112)84-48(32(4)90)65(107)85-49-33(5)117-72(115)40(25-27-45(78)94)82-69(111)51(34(6)118-74-58(102)55(99)53(97)43(29-88)120-74)87(7)46(95)28-79-63(105)39(24-26-44(77)93)81-64(106)38(9-2)80-68(110)50(52(96)35-20-22-37(91)23-21-35)86-66(108)47(31(3)89)83-67(49)109/h9,20-23,31-34,36,39-43,47-62,73-75,88-92,96-104H,8,10-19,24-30H2,1-7H3,(H2,77,93)(H2,78,94)(H,79,105)(H,80,110)(H,81,106)(H,82,111)(H,83,109)(H,84,112)(H,85,107)(H,86,108)(H,113,114)/b38-9-/t31?,32?,33?,34?,36?,39-,40+,41+,42?,43-,47?,48?,49?,50?,51?,52?,53-,54?,55+,56+,57-,58+,59-,60-,61+,62+,73-,74-,75-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WIWYCHBUTVJEHX-IDUONOJXSA-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 | NPA027344 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683688 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
