Showing NP-Card for Brevicidine (NP0018590)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 03:15:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:28:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018590 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brevicidine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Brevicidine is found in Bacillus and Brevibacillus laterosporus. Brevicidine was first documented in 2018 (PMID: 30115920). Based on a literature review very few articles have been published on (2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-5,8,11-trihydroxy-3-(hydroxymethyl)-13-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]butyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]-2-[(1-hydroxy-4-methylhexylidene)amino]butanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018590 (Brevicidine)
Mrv1652307042107413D
215220 0 0 0 0 999 V2000
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22134 1 0 0 0 0
24135 1 0 0 0 0
25136 1 0 0 0 0
26137 1 0 0 0 0
29138 1 0 0 0 0
30139 1 6 0 0 0
31140 1 0 0 0 0
31141 1 0 0 0 0
33142 1 0 0 0 0
34143 1 0 0 0 0
36144 1 0 0 0 0
37145 1 0 0 0 0
38146 1 0 0 0 0
39147 1 0 0 0 0
43148 1 0 0 0 0
44149 1 1 0 0 0
45150 1 0 0 0 0
45151 1 0 0 0 0
46152 1 0 0 0 0
46153 1 0 0 0 0
47154 1 0 0 0 0
47155 1 0 0 0 0
48156 1 0 0 0 0
48157 1 0 0 0 0
51158 1 0 0 0 0
52159 1 6 0 0 0
53160 1 0 0 0 0
53161 1 0 0 0 0
54162 1 0 0 0 0
54163 1 0 0 0 0
55164 1 0 0 0 0
55165 1 0 0 0 0
56166 1 0 0 0 0
56167 1 0 0 0 0
59168 1 0 0 0 0
60169 1 0 0 0 0
60170 1 0 0 0 0
63171 1 0 0 0 0
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65174 1 0 0 0 0
66175 1 0 0 0 0
66176 1 0 0 0 0
67177 1 0 0 0 0
67178 1 0 0 0 0
68179 1 0 0 0 0
68180 1 0 0 0 0
71181 1 0 0 0 0
72182 1 6 0 0 0
73183 1 0 0 0 0
73184 1 0 0 0 0
75185 1 0 0 0 0
76186 1 0 0 0 0
78187 1 0 0 0 0
79188 1 0 0 0 0
80189 1 0 0 0 0
81190 1 0 0 0 0
85191 1 0 0 0 0
86192 1 1 0 0 0
89193 1 0 0 0 0
90194 1 6 0 0 0
91195 1 6 0 0 0
92196 1 0 0 0 0
92197 1 0 0 0 0
92198 1 0 0 0 0
93199 1 0 0 0 0
93200 1 0 0 0 0
94201 1 0 0 0 0
94202 1 0 0 0 0
94203 1 0 0 0 0
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98205 1 0 0 0 0
98206 1 0 0 0 0
101207 1 0 0 0 0
102208 1 6 0 0 0
103209 1 0 0 0 0
103210 1 0 0 0 0
104211 1 0 0 0 0
108212 1 1 0 0 0
109213 1 0 0 0 0
109214 1 0 0 0 0
109215 1 0 0 0 0
M END
3D MOL for NP0018590 (Brevicidine)
RDKit 3D
215220 0 0 0 0 0 0 0 0999 V2000
19.2756 5.1634 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2035 4.0738 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5304 3.1370 -0.5491 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.7404 0.4040 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5903 1.5231 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7325 -0.5761 0.2403 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.6001 3.5333 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1740 -5.4348 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3451 -2.0064 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
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98206 1 0
101207 1 0
102208 1 6
103209 1 0
103210 1 0
104211 1 0
108212 1 1
109213 1 0
109214 1 0
109215 1 0
M END
3D SDF for NP0018590 (Brevicidine)
Mrv1652307042107413D
215220 0 0 0 0 999 V2000
19.2756 5.1634 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2035 4.0738 -1.6899 C 0 0 2 0 0 0 0 0 0 0 0 0
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108212 1 1 0 0 0
109213 1 0 0 0 0
109214 1 0 0 0 0
109215 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018590
> <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])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C74H106N18O17/c1-6-40(3)22-27-60(96)84-57(34-59(78)95)70(104)88-54(31-43-23-25-46(94)26-24-43)68(102)90-55(32-44-35-79-49-17-10-8-15-47(44)49)69(103)87-53(21-14-30-77)67(101)86-51(19-12-28-75)65(99)81-37-61(97)83-52(20-13-29-76)66(100)89-56(33-45-36-80-50-18-11-9-16-48(45)50)71(105)92-64-42(5)109-74(108)58(39-93)85-62(98)38-82-72(106)63(41(4)7-2)91-73(64)107/h8-11,15-18,23-26,35-36,40-42,51-58,63-64,79-80,93-94H,6-7,12-14,19-22,27-34,37-39,75-77H2,1-5H3,(H2,78,95)(H,81,99)(H,82,106)(H,83,97)(H,84,96)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,100)(H,90,102)(H,91,107)(H,92,105)/t40-,41+,42-,51+,52-,53-,54-,55-,56+,57-,58+,63+,64+/m1/s1
> <INCHI_KEY>
UNKSYZNQRBVIFM-AGEPBGDISA-N
> <FORMULA>
C74H106N18O17
> <MOLECULAR_WEIGHT>
1519.771
> <EXACT_MASS>
1518.798334025
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
215
> <JCHEM_AVERAGE_POLARIZABILITY>
162.45350954928338
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]-2-[(4R)-4-methylhexanamido]butanediamide
> <ALOGPS_LOGP>
1.42
> <JCHEM_LOGP>
-4.4932871339537765
> <ALOGPS_LOGS>
-5.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
10.563280383590469
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.958416140410007
> <JCHEM_PKA_STRONGEST_BASIC>
10.060595465231131
> <JCHEM_POLAR_SURFACE_AREA>
568.6899999999998
> <JCHEM_REFRACTIVITY>
395.8159
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.49e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]-2-[(4R)-4-methylhexanamido]succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018590 (Brevicidine)
RDKit 3D
215220 0 0 0 0 0 0 0 0999 V2000
19.2756 5.1634 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2035 4.0738 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5304 3.1370 -0.5491 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5847 3.8213 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5828 1.9709 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1322 2.3822 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2428 1.2025 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7414 0.0577 -0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8309 1.3328 -0.5961 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9748 0.1777 -0.6533 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5019 0.0668 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6526 -0.0890 -3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9627 -1.3436 -3.6184 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3650 0.9132 -3.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7404 0.4040 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5903 1.5231 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7325 -0.5761 0.2403 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5167 -0.3465 0.9845 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5095 -1.2593 2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5881 -2.6667 1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4354 -3.3679 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5206 -4.7015 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7167 -5.3451 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8439 -6.6700 0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8772 -4.6460 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8081 -3.3193 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3243 -0.4978 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4675 -0.7912 -1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0200 -0.3259 0.6312 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8681 -0.4852 -0.2833 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2517 0.9070 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2639 1.8272 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 2.0884 -2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4853 2.9272 -2.5486 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9862 3.2293 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0328 4.0498 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3213 4.1868 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6001 3.5333 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5545 2.7174 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2320 2.5491 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -1.3137 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 -1.5284 1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 -1.8746 -0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7309 -2.6792 0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4959 -3.9720 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -4.8301 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -5.4348 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 -4.5265 1.6689 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3451 -2.0064 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 -1.7259 -0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -1.7974 1.3135 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 -1.2382 1.4574 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1019 -0.8835 2.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 -2.0029 3.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 -3.0883 3.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 -4.1098 4.4868 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 -0.0954 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -0.1730 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 1.1525 0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 2.1617 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 1.7155 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 2.4659 -2.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 0.5567 -0.9787 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4246 -0.0006 -1.8601 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0900 0.9272 -2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9783 0.1187 -3.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7168 0.9869 -4.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5351 0.0838 -5.5258 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3901 -0.8511 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8562 -1.7918 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7428 -0.5737 -0.9973 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9365 -1.0530 -0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9566 -1.9006 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 -3.2392 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2354 -3.7960 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -5.0939 0.9485 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 -5.4486 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5111 -6.6816 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6640 -6.7312 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4406 -5.6122 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0972 -4.3749 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9493 -4.3191 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8952 0.0920 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4435 1.2190 -0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1817 -0.0929 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1187 1.0450 0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4311 1.6477 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4967 2.3515 -1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6199 1.5647 -1.6803 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.9366 2.0846 -1.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0263 1.0605 -1.5780 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9250 -0.1284 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3608 1.7257 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3778 2.7010 -2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0246 2.8323 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7093 4.0738 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3786 2.3928 1.1501 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.5932 2.3737 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2223 2.9883 3.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2061 3.4575 3.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9327 3.0571 3.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7343 3.6660 3.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5765 4.9562 4.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4354 5.6533 3.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5192 2.8272 3.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9313 3.0829 4.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1308 1.8947 2.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4981 1.9429 1.4167 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3876 3.3582 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4574 5.5117 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1961 4.6711 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9582 5.9658 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1423 3.4978 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2274 4.5640 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5585 2.7224 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3746 3.1239 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5777 4.3081 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8100 4.6182 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8540 1.3038 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7941 1.4265 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8391 3.1241 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0045 2.8306 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3947 2.2763 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5396 -0.7220 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9594 0.9932 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7824 -0.7681 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9573 -1.6089 -3.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2081 -2.0145 -3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8997 -1.4877 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5799 0.7216 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3717 -1.0006 2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5865 -1.1454 2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5057 -2.8566 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6189 -5.2531 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9296 -6.8576 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8451 -5.1268 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7191 -2.7931 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8341 -0.1067 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1543 -0.8561 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 1.2754 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3496 0.8469 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8448 1.6696 -3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8807 3.3051 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5927 4.5621 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1490 4.8303 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7796 3.5999 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9585 2.2121 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 -1.7056 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 -2.8567 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -3.6983 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 -4.5279 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5412 -5.5903 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 -4.1763 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 -6.1096 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 -6.1209 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 -4.9620 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -4.1610 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0464 -2.1043 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 -2.0209 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 -0.4033 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 -0.0883 3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -1.5763 4.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 -2.4370 3.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 -2.6864 3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8385 -3.5526 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 -3.7470 5.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6416 -4.9983 4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 1.3557 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7080 1.6586 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3691 1.5259 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4769 0.0075 -5.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3888 -1.7194 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9603 -1.9392 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3222 -1.3610 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5413 -3.2418 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9602 -7.6750 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018590 (Brevicidine)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 19.276 5.163 -1.778 0.00 0.00 C+0 HETATM 2 C UNK 0 18.203 4.074 -1.690 0.00 0.00 C+0 HETATM 3 C UNK 0 18.530 3.137 -0.549 0.00 0.00 C+0 HETATM 4 C UNK 0 18.585 3.821 0.785 0.00 0.00 C+0 HETATM 5 C UNK 0 17.583 1.971 -0.593 0.00 0.00 C+0 HETATM 6 C UNK 0 16.132 2.382 -0.479 0.00 0.00 C+0 HETATM 7 C UNK 0 15.243 1.202 -0.535 0.00 0.00 C+0 HETATM 8 O UNK 0 15.741 0.058 -0.528 0.00 0.00 O+0 HETATM 9 N UNK 0 13.831 1.333 -0.596 0.00 0.00 N+0 HETATM 10 C UNK 0 12.975 0.178 -0.653 0.00 0.00 C+0 HETATM 11 C UNK 0 12.502 0.067 -2.134 0.00 0.00 C+0 HETATM 12 C UNK 0 13.653 -0.089 -3.049 0.00 0.00 C+0 HETATM 13 N UNK 0 13.963 -1.344 -3.618 0.00 0.00 N+0 HETATM 14 O UNK 0 14.365 0.913 -3.325 0.00 0.00 O+0 HETATM 15 C UNK 0 11.740 0.404 0.123 0.00 0.00 C+0 HETATM 16 O UNK 0 11.590 1.523 0.696 0.00 0.00 O+0 HETATM 17 N UNK 0 10.732 -0.576 0.240 0.00 0.00 N+0 HETATM 18 C UNK 0 9.517 -0.347 0.985 0.00 0.00 C+0 HETATM 19 C UNK 0 9.509 -1.259 2.181 0.00 0.00 C+0 HETATM 20 C UNK 0 9.588 -2.667 1.770 0.00 0.00 C+0 HETATM 21 C UNK 0 8.435 -3.368 1.499 0.00 0.00 C+0 HETATM 22 C UNK 0 8.521 -4.702 1.113 0.00 0.00 C+0 HETATM 23 C UNK 0 9.717 -5.345 0.991 0.00 0.00 C+0 HETATM 24 O UNK 0 9.844 -6.670 0.612 0.00 0.00 O+0 HETATM 25 C UNK 0 10.877 -4.646 1.262 0.00 0.00 C+0 HETATM 26 C UNK 0 10.808 -3.319 1.648 0.00 0.00 C+0 HETATM 27 C UNK 0 8.324 -0.498 0.129 0.00 0.00 C+0 HETATM 28 O UNK 0 8.467 -0.791 -1.104 0.00 0.00 O+0 HETATM 29 N UNK 0 7.020 -0.326 0.631 0.00 0.00 N+0 HETATM 30 C UNK 0 5.868 -0.485 -0.283 0.00 0.00 C+0 HETATM 31 C UNK 0 5.252 0.907 -0.488 0.00 0.00 C+0 HETATM 32 C UNK 0 6.264 1.827 -1.050 0.00 0.00 C+0 HETATM 33 C UNK 0 6.453 2.088 -2.400 0.00 0.00 C+0 HETATM 34 N UNK 0 7.485 2.927 -2.549 0.00 0.00 N+0 HETATM 35 C UNK 0 7.986 3.229 -1.337 0.00 0.00 C+0 HETATM 36 C UNK 0 9.033 4.050 -0.945 0.00 0.00 C+0 HETATM 37 C UNK 0 9.321 4.187 0.385 0.00 0.00 C+0 HETATM 38 C UNK 0 8.600 3.533 1.335 0.00 0.00 C+0 HETATM 39 C UNK 0 7.555 2.717 0.929 0.00 0.00 C+0 HETATM 40 C UNK 0 7.232 2.549 -0.382 0.00 0.00 C+0 HETATM 41 C UNK 0 4.818 -1.314 0.331 0.00 0.00 C+0 HETATM 42 O UNK 0 4.934 -1.528 1.571 0.00 0.00 O+0 HETATM 43 N UNK 0 3.715 -1.875 -0.370 0.00 0.00 N+0 HETATM 44 C UNK 0 2.731 -2.679 0.332 0.00 0.00 C+0 HETATM 45 C UNK 0 2.496 -3.972 -0.444 0.00 0.00 C+0 HETATM 46 C UNK 0 3.676 -4.830 -0.602 0.00 0.00 C+0 HETATM 47 C UNK 0 4.174 -5.435 0.661 0.00 0.00 C+0 HETATM 48 N UNK 0 4.595 -4.527 1.669 0.00 0.00 N+0 HETATM 49 C UNK 0 1.345 -2.006 0.192 0.00 0.00 C+0 HETATM 50 O UNK 0 1.086 -1.726 -0.985 0.00 0.00 O+0 HETATM 51 N UNK 0 0.590 -1.797 1.313 0.00 0.00 N+0 HETATM 52 C UNK 0 -0.723 -1.238 1.457 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.102 -0.884 2.849 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.111 -2.003 3.836 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.092 -3.088 3.467 0.00 0.00 C+0 HETATM 56 N UNK 0 -2.031 -4.110 4.487 0.00 0.00 N+0 HETATM 57 C UNK 0 -0.946 -0.095 0.562 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.597 -0.173 -0.648 0.00 0.00 O+0 HETATM 59 N UNK 0 -1.536 1.153 0.920 0.00 0.00 N+0 HETATM 60 C UNK 0 -1.690 2.162 -0.138 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.675 1.716 -1.168 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.742 2.466 -2.188 0.00 0.00 O+0 HETATM 63 N UNK 0 -3.454 0.557 -0.979 0.00 0.00 N+0 HETATM 64 C UNK 0 -4.425 -0.001 -1.860 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.090 0.927 -2.795 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.978 0.119 -3.731 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.717 0.987 -4.692 0.00 0.00 C+0 HETATM 68 N UNK 0 -7.535 0.084 -5.526 0.00 0.00 N+0 HETATM 69 C UNK 0 -5.390 -0.851 -1.057 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.856 -1.792 -0.453 0.00 0.00 O+0 HETATM 71 N UNK 0 -6.743 -0.574 -0.997 0.00 0.00 N+0 HETATM 72 C UNK 0 -7.936 -1.053 -0.445 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.957 -1.901 0.764 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.366 -3.239 0.681 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.235 -3.796 1.250 0.00 0.00 C+0 HETATM 76 N UNK 0 -6.131 -5.094 0.949 0.00 0.00 N+0 HETATM 77 C UNK 0 -7.177 -5.449 0.173 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.511 -6.682 -0.384 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.664 -6.731 -1.134 0.00 0.00 C+0 HETATM 80 C UNK 0 -9.441 -5.612 -1.317 0.00 0.00 C+0 HETATM 81 C UNK 0 -9.097 -4.375 -0.752 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.949 -4.319 -0.004 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.895 0.092 -0.300 0.00 0.00 C+0 HETATM 84 O UNK 0 -8.444 1.219 -0.661 0.00 0.00 O+0 HETATM 85 N UNK 0 -10.182 -0.093 0.207 0.00 0.00 N+0 HETATM 86 C UNK 0 -11.119 1.045 0.377 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.431 1.648 -0.922 0.00 0.00 C+0 HETATM 88 O UNK 0 -10.497 2.352 -1.455 0.00 0.00 O+0 HETATM 89 N UNK 0 -12.620 1.565 -1.680 0.00 0.00 N+0 HETATM 90 C UNK 0 -13.937 2.085 -1.401 0.00 0.00 C+0 HETATM 91 C UNK 0 -15.026 1.061 -1.578 0.00 0.00 C+0 HETATM 92 C UNK 0 -14.925 -0.128 -0.690 0.00 0.00 C+0 HETATM 93 C UNK 0 -16.361 1.726 -1.638 0.00 0.00 C+0 HETATM 94 C UNK 0 -16.378 2.701 -2.819 0.00 0.00 C+0 HETATM 95 C UNK 0 -14.025 2.832 -0.122 0.00 0.00 C+0 HETATM 96 O UNK 0 -13.709 4.074 -0.277 0.00 0.00 O+0 HETATM 97 N UNK 0 -14.379 2.393 1.150 0.00 0.00 N+0 HETATM 98 C UNK 0 -15.593 2.374 1.922 0.00 0.00 C+0 HETATM 99 C UNK 0 -15.222 2.988 3.264 0.00 0.00 C+0 HETATM 100 O UNK 0 -16.206 3.458 3.895 0.00 0.00 O+0 HETATM 101 N UNK 0 -13.933 3.057 3.795 0.00 0.00 N+0 HETATM 102 C UNK 0 -12.734 3.666 3.288 0.00 0.00 C+0 HETATM 103 C UNK 0 -12.576 4.956 4.142 0.00 0.00 C+0 HETATM 104 O UNK 0 -11.435 5.653 3.754 0.00 0.00 O+0 HETATM 105 C UNK 0 -11.519 2.827 3.549 0.00 0.00 C+0 HETATM 106 O UNK 0 -10.931 3.083 4.660 0.00 0.00 O+0 HETATM 107 O UNK 0 -11.131 1.895 2.649 0.00 0.00 O+0 HETATM 108 C UNK 0 -10.498 1.943 1.417 0.00 0.00 C+0 HETATM 109 C UNK 0 -10.388 3.358 0.937 0.00 0.00 C+0 HETATM 110 H UNK 0 19.457 5.512 -0.749 0.00 0.00 H+0 HETATM 111 H UNK 0 20.196 4.671 -2.195 0.00 0.00 H+0 HETATM 112 H UNK 0 18.958 5.966 -2.473 0.00 0.00 H+0 HETATM 113 H UNK 0 18.142 3.498 -2.631 0.00 0.00 H+0 HETATM 114 H UNK 0 17.227 4.564 -1.464 0.00 0.00 H+0 HETATM 115 H UNK 0 19.558 2.722 -0.730 0.00 0.00 H+0 HETATM 116 H UNK 0 18.375 3.124 1.631 0.00 0.00 H+0 HETATM 117 H UNK 0 19.578 4.308 0.946 0.00 0.00 H+0 HETATM 118 H UNK 0 17.810 4.618 0.820 0.00 0.00 H+0 HETATM 119 H UNK 0 17.854 1.304 0.263 0.00 0.00 H+0 HETATM 120 H UNK 0 17.794 1.427 -1.544 0.00 0.00 H+0 HETATM 121 H UNK 0 15.839 3.124 -1.220 0.00 0.00 H+0 HETATM 122 H UNK 0 16.005 2.831 0.538 0.00 0.00 H+0 HETATM 123 H UNK 0 13.395 2.276 -0.602 0.00 0.00 H+0 HETATM 124 H UNK 0 13.540 -0.722 -0.394 0.00 0.00 H+0 HETATM 125 H UNK 0 11.959 0.993 -2.357 0.00 0.00 H+0 HETATM 126 H UNK 0 11.782 -0.768 -2.157 0.00 0.00 H+0 HETATM 127 H UNK 0 14.957 -1.609 -3.754 0.00 0.00 H+0 HETATM 128 H UNK 0 13.208 -2.014 -3.912 0.00 0.00 H+0 HETATM 129 H UNK 0 10.900 -1.488 -0.233 0.00 0.00 H+0 HETATM 130 H UNK 0 9.580 0.722 1.349 0.00 0.00 H+0 HETATM 131 H UNK 0 10.372 -1.001 2.856 0.00 0.00 H+0 HETATM 132 H UNK 0 8.586 -1.145 2.796 0.00 0.00 H+0 HETATM 133 H UNK 0 7.506 -2.857 1.599 0.00 0.00 H+0 HETATM 134 H UNK 0 7.619 -5.253 0.899 0.00 0.00 H+0 HETATM 135 H UNK 0 9.930 -6.858 -0.397 0.00 0.00 H+0 HETATM 136 H UNK 0 11.845 -5.127 1.179 0.00 0.00 H+0 HETATM 137 H UNK 0 11.719 -2.793 1.853 0.00 0.00 H+0 HETATM 138 H UNK 0 6.834 -0.107 1.626 0.00 0.00 H+0 HETATM 139 H UNK 0 6.154 -0.856 -1.263 0.00 0.00 H+0 HETATM 140 H UNK 0 4.969 1.275 0.537 0.00 0.00 H+0 HETATM 141 H UNK 0 4.350 0.847 -1.115 0.00 0.00 H+0 HETATM 142 H UNK 0 5.845 1.670 -3.196 0.00 0.00 H+0 HETATM 143 H UNK 0 7.881 3.305 -3.445 0.00 0.00 H+0 HETATM 144 H UNK 0 9.593 4.562 -1.694 0.00 0.00 H+0 HETATM 145 H UNK 0 10.149 4.830 0.728 0.00 0.00 H+0 HETATM 146 H UNK 0 8.780 3.600 2.402 0.00 0.00 H+0 HETATM 147 H UNK 0 6.958 2.212 1.692 0.00 0.00 H+0 HETATM 148 H UNK 0 3.608 -1.706 -1.395 0.00 0.00 H+0 HETATM 149 H UNK 0 2.927 -2.857 1.354 0.00 0.00 H+0 HETATM 150 H UNK 0 2.053 -3.698 -1.441 0.00 0.00 H+0 HETATM 151 H UNK 0 1.710 -4.528 0.144 0.00 0.00 H+0 HETATM 152 H UNK 0 3.541 -5.590 -1.417 0.00 0.00 H+0 HETATM 153 H UNK 0 4.524 -4.176 -1.033 0.00 0.00 H+0 HETATM 154 H UNK 0 3.382 -6.110 1.117 0.00 0.00 H+0 HETATM 155 H UNK 0 5.022 -6.121 0.421 0.00 0.00 H+0 HETATM 156 H UNK 0 4.629 -4.962 2.625 0.00 0.00 H+0 HETATM 157 H UNK 0 5.563 -4.161 1.418 0.00 0.00 H+0 HETATM 158 H UNK 0 1.046 -2.104 2.259 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.437 -2.021 0.992 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.125 -0.403 2.789 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.401 -0.088 3.194 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.444 -1.576 4.810 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.112 -2.437 3.990 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.143 -2.686 3.478 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.839 -3.553 2.504 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.530 -3.747 5.315 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.642 -4.998 4.151 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.843 1.356 1.858 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.993 3.124 0.244 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.713 2.226 -0.671 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.293 0.037 -0.060 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.893 -0.742 -2.569 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.708 1.659 -2.269 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.369 1.526 -3.413 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.603 -0.647 -3.314 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.219 -0.478 -4.385 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.957 1.448 -5.379 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.366 1.710 -4.205 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.477 0.008 -5.109 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.084 -0.868 -5.543 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.959 0.406 -1.528 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.389 -1.719 -1.291 0.00 0.00 H+0 HETATM 183 H UNK 0 -8.960 -1.939 1.264 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.322 -1.361 1.571 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.541 -3.242 1.855 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.391 -5.771 1.237 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.906 -7.558 -0.251 0.00 0.00 H+0 HETATM 188 H UNK 0 -8.960 -7.675 -1.596 0.00 0.00 H+0 HETATM 189 H UNK 0 -10.357 -5.625 -1.910 0.00 0.00 H+0 HETATM 190 H UNK 0 -9.753 -3.536 -0.914 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.519 -1.021 0.477 0.00 0.00 H+0 HETATM 192 H UNK 0 -12.046 0.548 0.820 0.00 0.00 H+0 HETATM 193 H UNK 0 -12.572 1.048 -2.620 0.00 0.00 H+0 HETATM 194 H UNK 0 -14.129 2.829 -2.225 0.00 0.00 H+0 HETATM 195 H UNK 0 -14.848 0.665 -2.631 0.00 0.00 H+0 HETATM 196 H UNK 0 -14.397 0.061 0.269 0.00 0.00 H+0 HETATM 197 H UNK 0 -15.948 -0.535 -0.535 0.00 0.00 H+0 HETATM 198 H UNK 0 -14.338 -0.968 -1.165 0.00 0.00 H+0 HETATM 199 H UNK 0 -16.651 2.305 -0.771 0.00 0.00 H+0 HETATM 200 H UNK 0 -17.177 0.982 -1.862 0.00 0.00 H+0 HETATM 201 H UNK 0 -17.434 2.914 -3.070 0.00 0.00 H+0 HETATM 202 H UNK 0 -15.767 2.353 -3.648 0.00 0.00 H+0 HETATM 203 H UNK 0 -15.962 3.688 -2.460 0.00 0.00 H+0 HETATM 204 H UNK 0 -13.589 1.961 1.767 0.00 0.00 H+0 HETATM 205 H UNK 0 -16.488 2.811 1.522 0.00 0.00 H+0 HETATM 206 H UNK 0 -15.756 1.270 2.169 0.00 0.00 H+0 HETATM 207 H UNK 0 -13.790 2.586 4.750 0.00 0.00 H+0 HETATM 208 H UNK 0 -12.781 4.054 2.268 0.00 0.00 H+0 HETATM 209 H UNK 0 -13.443 5.621 3.953 0.00 0.00 H+0 HETATM 210 H UNK 0 -12.463 4.716 5.206 0.00 0.00 H+0 HETATM 211 H UNK 0 -11.560 6.064 2.839 0.00 0.00 H+0 HETATM 212 H UNK 0 -9.402 1.609 1.542 0.00 0.00 H+0 HETATM 213 H UNK 0 -11.212 3.629 0.299 0.00 0.00 H+0 HETATM 214 H UNK 0 -10.288 4.057 1.825 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.409 3.515 0.394 0.00 0.00 H+0 CONECT 1 2 110 111 112 CONECT 2 1 3 113 114 CONECT 3 2 4 5 115 CONECT 4 3 116 117 118 CONECT 5 3 6 119 120 CONECT 6 5 7 121 122 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 123 CONECT 10 9 11 15 124 CONECT 11 10 12 125 126 CONECT 12 11 13 14 CONECT 13 12 127 128 CONECT 14 12 CONECT 15 10 16 17 CONECT 16 15 CONECT 17 15 18 129 CONECT 18 17 19 27 130 CONECT 19 18 20 131 132 CONECT 20 19 21 26 CONECT 21 20 22 133 CONECT 22 21 23 134 CONECT 23 22 24 25 CONECT 24 23 135 CONECT 25 23 26 136 CONECT 26 25 20 137 CONECT 27 18 28 29 CONECT 28 27 CONECT 29 27 30 138 CONECT 30 29 31 41 139 CONECT 31 30 32 140 141 CONECT 32 31 33 40 CONECT 33 32 34 142 CONECT 34 33 35 143 CONECT 35 34 36 40 CONECT 36 35 37 144 CONECT 37 36 38 145 CONECT 38 37 39 146 CONECT 39 38 40 147 CONECT 40 39 32 35 CONECT 41 30 42 43 CONECT 42 41 CONECT 43 41 44 148 CONECT 44 43 45 49 149 CONECT 45 44 46 150 151 CONECT 46 45 47 152 153 CONECT 47 46 48 154 155 CONECT 48 47 156 157 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 52 158 CONECT 52 51 53 57 159 CONECT 53 52 54 160 161 CONECT 54 53 55 162 163 CONECT 55 54 56 164 165 CONECT 56 55 166 167 CONECT 57 52 58 59 CONECT 58 57 CONECT 59 57 60 168 CONECT 60 59 61 169 170 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 171 CONECT 64 63 65 69 172 CONECT 65 64 66 173 174 CONECT 66 65 67 175 176 CONECT 67 66 68 177 178 CONECT 68 67 179 180 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 181 CONECT 72 71 73 83 182 CONECT 73 72 74 183 184 CONECT 74 73 75 82 CONECT 75 74 76 185 CONECT 76 75 77 186 CONECT 77 76 78 82 CONECT 78 77 79 187 CONECT 79 78 80 188 CONECT 80 79 81 189 CONECT 81 80 82 190 CONECT 82 81 74 77 CONECT 83 72 84 85 CONECT 84 83 CONECT 85 83 86 191 CONECT 86 85 87 108 192 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 193 CONECT 90 89 91 95 194 CONECT 91 90 92 93 195 CONECT 92 91 196 197 198 CONECT 93 91 94 199 200 CONECT 94 93 201 202 203 CONECT 95 90 96 97 CONECT 96 95 CONECT 97 95 98 204 CONECT 98 97 99 205 206 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 207 CONECT 102 101 103 105 208 CONECT 103 102 104 209 210 CONECT 104 103 211 CONECT 105 102 106 107 CONECT 106 105 CONECT 107 105 108 CONECT 108 107 109 86 212 CONECT 109 108 213 214 215 CONECT 110 1 CONECT 111 1 CONECT 112 1 CONECT 113 2 CONECT 114 2 CONECT 115 3 CONECT 116 4 CONECT 117 4 CONECT 118 4 CONECT 119 5 CONECT 120 5 CONECT 121 6 CONECT 122 6 CONECT 123 9 CONECT 124 10 CONECT 125 11 CONECT 126 11 CONECT 127 13 CONECT 128 13 CONECT 129 17 CONECT 130 18 CONECT 131 19 CONECT 132 19 CONECT 133 21 CONECT 134 22 CONECT 135 24 CONECT 136 25 CONECT 137 26 CONECT 138 29 CONECT 139 30 CONECT 140 31 CONECT 141 31 CONECT 142 33 CONECT 143 34 CONECT 144 36 CONECT 145 37 CONECT 146 38 CONECT 147 39 CONECT 148 43 CONECT 149 44 CONECT 150 45 CONECT 151 45 CONECT 152 46 CONECT 153 46 CONECT 154 47 CONECT 155 47 CONECT 156 48 CONECT 157 48 CONECT 158 51 CONECT 159 52 CONECT 160 53 CONECT 161 53 CONECT 162 54 CONECT 163 54 CONECT 164 55 CONECT 165 55 CONECT 166 56 CONECT 167 56 CONECT 168 59 CONECT 169 60 CONECT 170 60 CONECT 171 63 CONECT 172 64 CONECT 173 65 CONECT 174 65 CONECT 175 66 CONECT 176 66 CONECT 177 67 CONECT 178 67 CONECT 179 68 CONECT 180 68 CONECT 181 71 CONECT 182 72 CONECT 183 73 CONECT 184 73 CONECT 185 75 CONECT 186 76 CONECT 187 78 CONECT 188 79 CONECT 189 80 CONECT 190 81 CONECT 191 85 CONECT 192 86 CONECT 193 89 CONECT 194 90 CONECT 195 91 CONECT 196 92 CONECT 197 92 CONECT 198 92 CONECT 199 93 CONECT 200 93 CONECT 201 94 CONECT 202 94 CONECT 203 94 CONECT 204 97 CONECT 205 98 CONECT 206 98 CONECT 207 101 CONECT 208 102 CONECT 209 103 CONECT 210 103 CONECT 211 104 CONECT 212 108 CONECT 213 109 CONECT 214 109 CONECT 215 109 MASTER 0 0 0 0 0 0 0 0 215 0 440 0 END SMILES for NP0018590 (Brevicidine)[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])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0018590 (Brevicidine)InChI=1S/C74H106N18O17/c1-6-40(3)22-27-60(96)84-57(34-59(78)95)70(104)88-54(31-43-23-25-46(94)26-24-43)68(102)90-55(32-44-35-79-49-17-10-8-15-47(44)49)69(103)87-53(21-14-30-77)67(101)86-51(19-12-28-75)65(99)81-37-61(97)83-52(20-13-29-76)66(100)89-56(33-45-36-80-50-18-11-9-16-48(45)50)71(105)92-64-42(5)109-74(108)58(39-93)85-62(98)38-82-72(106)63(41(4)7-2)91-73(64)107/h8-11,15-18,23-26,35-36,40-42,51-58,63-64,79-80,93-94H,6-7,12-14,19-22,27-34,37-39,75-77H2,1-5H3,(H2,78,95)(H,81,99)(H,82,106)(H,83,97)(H,84,96)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,100)(H,90,102)(H,91,107)(H,92,105)/t40-,41+,42-,51+,52-,53-,54-,55-,56+,57-,58+,63+,64+/m1/s1 3D Structure for NP0018590 (Brevicidine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C74H106N18O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1519.7710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1518.79833 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]-2-[(4R)-4-methylhexanamido]butanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]-2-[(4R)-4-methylhexanamido]succinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H106N18O17/c1-6-40(3)22-27-60(96)84-57(34-59(78)95)70(104)88-54(31-43-23-25-46(94)26-24-43)68(102)90-55(32-44-35-79-49-17-10-8-15-47(44)49)69(103)87-53(21-14-30-77)67(101)86-51(19-12-28-75)65(99)81-37-61(97)83-52(20-13-29-76)66(100)89-56(33-45-36-80-50-18-11-9-16-48(45)50)71(105)92-64-42(5)109-74(108)58(39-93)85-62(98)38-82-72(106)63(41(4)7-2)91-73(64)107/h8-11,15-18,23-26,35-36,40-42,51-58,63-64,79-80,93-94H,6-7,12-14,19-22,27-34,37-39,75-77H2,1-5H3,(H2,78,95)(H,81,99)(H,82,106)(H,83,97)(H,84,96)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,100)(H,90,102)(H,91,107)(H,92,105)/t40?,41-,42+,51-,52+,53+,54+,55+,56-,57+,58-,63-,64-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UNKSYZNQRBVIFM-AGEPBGDISA-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 | NPA028417 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684559 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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