Showing NP-Card for Tridecaptin A1 (NP0012368)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:46:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:11:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012368 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tridecaptin A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tridecaptin A1 is found in Paenibacillus and Paenibacillus terrae. Tridecaptin A1 was first documented in 2014 (PMID: 24382692). Based on a literature review very few articles have been published on Tridecaptin A1. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012368 (Tridecaptin A1)
Mrv1652307012121593D
225227 0 0 0 0 999 V2000
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38151 1 0 0 0 0
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50160 1 0 0 0 0
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109221 1 0 0 0 0
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110223 1 0 0 0 0
110224 1 0 0 0 0
110225 1 0 0 0 0
M END
3D MOL for NP0012368 (Tridecaptin A1)
RDKit 3D
225227 0 0 0 0 0 0 0 0999 V2000
0.6255 9.9382 9.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
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40152 1 0
41153 1 0
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108219 1 6
109220 1 0
109221 1 0
109222 1 0
110223 1 0
110224 1 0
110225 1 0
M END
3D SDF for NP0012368 (Tridecaptin A1)
Mrv1652307012121593D
225227 0 0 0 0 999 V2000
0.6255 9.9382 9.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 8.6245 9.7454 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4431 7.6783 9.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1386 8.0655 6.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6674 6.5845 5.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8581 2.9828 0.9019 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.0007 2.6360 -2.8721 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9141 2.6739 -4.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.2987 0.9552 -3.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -0.1946 -3.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9302 1.4062 -5.7703 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1634 0.0083 -6.3196 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4628 -0.1501 -6.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 0.2107 -8.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 0.0591 -9.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8410 -0.4618 -8.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7649 -0.8287 -7.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 -0.6651 -6.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
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27141 1 0 0 0 0
28142 1 1 0 0 0
29143 1 0 0 0 0
29144 1 0 0 0 0
30145 1 0 0 0 0
33146 1 0 0 0 0
34147 1 6 0 0 0
35148 1 0 0 0 0
35149 1 0 0 0 0
37150 1 0 0 0 0
38151 1 0 0 0 0
40152 1 0 0 0 0
41153 1 0 0 0 0
42154 1 0 0 0 0
43155 1 0 0 0 0
47156 1 0 0 0 0
48157 1 1 0 0 0
49158 1 0 0 0 0
49159 1 0 0 0 0
50160 1 0 0 0 0
53161 1 0 0 0 0
54162 1 6 0 0 0
55163 1 0 0 0 0
55164 1 0 0 0 0
56165 1 0 0 0 0
56166 1 0 0 0 0
57167 1 0 0 0 0
57168 1 0 0 0 0
60169 1 0 0 0 0
61170 1 1 0 0 0
62171 1 0 0 0 0
62172 1 0 0 0 0
63173 1 0 0 0 0
63174 1 0 0 0 0
64175 1 0 0 0 0
64176 1 0 0 0 0
67177 1 0 0 0 0
68178 1 6 0 0 0
69179 1 0 0 0 0
69180 1 0 0 0 0
71181 1 0 0 0 0
72182 1 0 0 0 0
73183 1 0 0 0 0
74184 1 0 0 0 0
75185 1 0 0 0 0
78186 1 0 0 0 0
79187 1 1 0 0 0
80188 1 0 0 0 0
80189 1 0 0 0 0
81190 1 0 0 0 0
81191 1 0 0 0 0
84192 1 0 0 0 0
87193 1 0 0 0 0
88194 1 1 0 0 0
91195 1 0 0 0 0
92196 1 6 0 0 0
95197 1 0 0 0 0
96198 1 6 0 0 0
97199 1 0 0 0 0
97200 1 0 0 0 0
97201 1 0 0 0 0
100202 1 0 0 0 0
101203 1 1 0 0 0
102204 1 0 0 0 0
102205 1 0 0 0 0
102206 1 0 0 0 0
103207 1 0 0 0 0
103208 1 0 0 0 0
104209 1 0 0 0 0
104210 1 0 0 0 0
104211 1 0 0 0 0
105212 1 1 0 0 0
106213 1 0 0 0 0
106214 1 0 0 0 0
106215 1 0 0 0 0
107216 1 0 0 0 0
107217 1 0 0 0 0
107218 1 0 0 0 0
108219 1 6 0 0 0
109220 1 0 0 0 0
109221 1 0 0 0 0
109222 1 0 0 0 0
110223 1 0 0 0 0
110224 1 0 0 0 0
110225 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012368
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([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])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([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])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([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]
> <INCHI_IDENTIFIER>
InChI=1S/C73H115N17O20/c1-10-40(7)21-22-45(93)33-56(94)88-59(38(3)4)70(106)84-49(25-28-74)62(98)78-35-57(95)80-54(36-91)68(104)86-53(32-44-34-77-47-20-16-15-19-46(44)47)67(103)87-55(37-92)69(105)83-50(26-29-75)63(99)82-51(27-30-76)64(100)85-52(31-43-17-13-12-14-18-43)66(102)81-48(23-24-58(96)97)65(101)89-60(39(5)6)71(107)90-61(41(8)11-2)72(108)79-42(9)73(109)110/h12-20,34,38-42,45,48-55,59-61,77,91-93H,10-11,21-33,35-37,74-76H2,1-9H3,(H,78,98)(H,79,108)(H,80,95)(H,81,102)(H,82,99)(H,83,105)(H,84,106)(H,85,100)(H,86,104)(H,87,103)(H,88,94)(H,89,101)(H,90,107)(H,96,97)(H,109,110)/t40-,41-,42-,45+,48-,49+,50-,51+,52-,53+,54+,55-,59+,60-,61+/m0/s1
> <INCHI_KEY>
BFWVEYLLAWYDQP-WSNTWWIMSA-N
> <FORMULA>
C73H115N17O20
> <MOLECULAR_WEIGHT>
1550.822
> <EXACT_MASS>
1549.850429171
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
225
> <JCHEM_AVERAGE_POLARIZABILITY>
164.80059041688443
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-[(2R)-4-amino-2-[(2S)-4-amino-2-[(2S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-4-amino-2-[(2R)-2-[(3R,6S)-3-hydroxy-6-methyloctanamido]-3-methylbutanamido]butanamido]acetamido}-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]butanamido]butanamido]-3-phenylpropanamido]-4-{[(1S)-1-{[(1R,2S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid
> <JCHEM_LOGP>
-9.910948710845798
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.8705740764820566
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2346229971061464
> <JCHEM_PKA_STRONGEST_BASIC>
10.01229505007637
> <JCHEM_POLAR_SURFACE_AREA>
607.4399999999998
> <JCHEM_REFRACTIVITY>
396.70189999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-[(2R)-4-amino-2-[(2S)-4-amino-2-[(2S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-4-amino-2-[(2R)-2-[(3R,6S)-3-hydroxy-6-methyloctanamido]-3-methylbutanamido]butanamido]acetamido}-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]butanamido]butanamido]-3-phenylpropanamido]-4-{[(1S)-1-{[(1R,2S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012368 (Tridecaptin A1)
RDKit 3D
225227 0 0 0 0 0 0 0 0999 V2000
0.6255 9.9382 9.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 8.6245 9.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4431 7.6783 9.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4623 6.3940 10.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 7.1537 7.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 8.0655 6.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 7.2780 5.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6674 6.5845 5.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 6.5098 4.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2976 5.7435 3.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 5.8431 3.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 4.9322 3.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 4.1368 1.7833 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1762 2.6968 2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.4628 3.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0693 1.6628 1.2395 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 0.2339 1.4102 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5165 -0.4427 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 -0.2456 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9851 -0.9937 -2.1336 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 -0.1693 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 0.5594 3.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4697 -1.5953 2.5213 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3836 -2.0204 3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -1.9210 4.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4595 -1.4220 6.0572 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1432 -0.0479 6.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 0.9431 6.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6567 -2.3683 5.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 -3.0979 4.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 -2.4206 6.6828 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 -3.3622 6.3648 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4721 -3.8037 7.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 -4.4946 8.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9111 -3.9984 9.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1531 -4.9626 10.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -6.0920 9.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -7.3348 9.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 -8.3551 8.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 -8.0352 7.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3564 -6.8097 7.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 -5.7953 8.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 -2.4955 5.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 -1.3360 6.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -2.9871 4.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4302 -2.1134 3.7843 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5143 -2.8950 3.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4546 -2.1224 2.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 -1.2566 2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -1.4456 2.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 -0.2687 2.0317 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 0.5728 1.0825 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5636 1.9723 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 2.9828 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 4.2672 1.6116 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2208 0.6899 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4251 0.2688 -0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.2336 -1.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 1.3334 -2.6728 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0007 2.6360 -2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9141 2.6739 -4.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4608 2.3761 -5.3198 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 0.9552 -3.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -0.1946 -3.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 1.7257 -4.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 1.4062 -5.7703 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1634 0.0083 -6.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4628 -0.1501 -6.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 0.2107 -8.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 0.0591 -9.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8410 -0.4618 -8.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7649 -0.8287 -7.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 -0.6651 -6.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 1.5380 -5.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 1.8242 -4.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 1.3636 -6.3706 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 1.4923 -6.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3247 2.8375 -6.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 3.2136 -6.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 4.5565 -6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 5.1493 -7.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 5.2328 -6.8924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 0.3988 -6.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 0.1563 -7.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 -0.3112 -5.8968 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6136 -1.3454 -6.1804 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5006 -2.4974 -5.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 -2.4555 -4.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3659 -3.5812 -5.3389 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 -4.7839 -4.5494 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9567 -5.1500 -4.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -4.7721 -5.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5426 -5.8772 -3.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 -6.1977 -2.9351 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6911 -5.4032 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9241 -7.6306 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -8.4769 -2.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3725 -8.0658 -2.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1231 -4.5770 -3.2825 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5838 -3.5014 -2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6158 -4.3663 -3.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2402 -5.5770 -4.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 -1.8342 -7.6448 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.3902 -2.5991 -8.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 4.6050 0.7148 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8656 3.9577 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4110 4.5974 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4565 10.7402 9.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1650 10.1261 8.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6254 10.0990 8.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3113 8.7537 10.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5638 8.1341 9.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 8.0843 9.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 5.9958 10.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8830 6.5486 7.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7339 8.7069 6.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 8.7238 6.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7677 8.0968 4.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 6.9416 5.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 5.8804 5.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 7.2413 4.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2062 4.8658 3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 4.3144 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 1.9180 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 -0.1518 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3721 0.7748 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 -0.6688 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7528 -0.0776 7.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8718 0.1822 5.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7665 -1.8168 7.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 -4.1960 5.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 -2.9657 8.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 -4.5744 7.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 -3.0119 10.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 -4.9095 11.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4823 -9.3228 8.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -8.8521 6.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 -6.5815 6.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 -3.9352 4.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8824 -1.3787 4.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0800 -3.5387 3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -3.6348 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3655 -2.2058 2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3670 -0.0983 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 0.2361 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0248 1.9192 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6236 2.3002 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 2.6265 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 3.1765 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 5.0583 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8486 4.3681 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6355 1.5507 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1229 0.5644 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2797 3.4958 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9650 -0.7796 -5.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 0.6163 -8.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 0.3374 -10.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7943 -0.5905 -8.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6028 -1.2489 -6.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 -0.9978 -5.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7223 1.1369 -7.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0012368 (Tridecaptin A1)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 0.626 9.938 9.055 0.00 0.00 C+0 HETATM 2 C UNK 0 0.535 8.624 9.745 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.443 7.678 9.129 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.462 6.394 10.032 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.066 7.154 7.800 0.00 0.00 C+0 HETATM 6 C UNK 0 0.139 8.066 6.656 0.00 0.00 C+0 HETATM 7 C UNK 0 0.512 7.278 5.380 0.00 0.00 C+0 HETATM 8 O UNK 0 1.667 6.585 5.603 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.635 6.510 4.837 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.298 5.744 3.612 0.00 0.00 C+0 HETATM 11 O UNK 0 0.853 5.843 3.147 0.00 0.00 O+0 HETATM 12 N UNK 0 -1.252 4.932 3.003 0.00 0.00 N+0 HETATM 13 C UNK 0 -1.033 4.137 1.783 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.176 2.697 2.194 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.389 2.463 3.384 0.00 0.00 O+0 HETATM 16 N UNK 0 -1.069 1.663 1.240 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.191 0.234 1.410 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.517 -0.443 0.123 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.494 -0.246 -0.980 0.00 0.00 C+0 HETATM 20 N UNK 0 -0.985 -0.994 -2.134 0.00 0.00 N+0 HETATM 21 C UNK 0 -2.184 -0.169 2.426 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.782 0.559 3.189 0.00 0.00 O+0 HETATM 23 N UNK 0 -2.470 -1.595 2.521 0.00 0.00 N+0 HETATM 24 C UNK 0 -3.384 -2.020 3.567 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.688 -1.921 4.885 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.345 -2.198 5.906 0.00 0.00 O+0 HETATM 27 N UNK 0 -1.337 -1.541 4.907 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.460 -1.422 6.057 0.00 0.00 C+0 HETATM 29 C UNK 0 0.143 -0.048 6.212 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.812 0.943 6.366 0.00 0.00 O+0 HETATM 31 C UNK 0 0.657 -2.368 5.779 0.00 0.00 C+0 HETATM 32 O UNK 0 0.644 -3.098 4.792 0.00 0.00 O+0 HETATM 33 N UNK 0 1.766 -2.421 6.683 0.00 0.00 N+0 HETATM 34 C UNK 0 2.859 -3.362 6.365 0.00 0.00 C+0 HETATM 35 C UNK 0 3.472 -3.804 7.643 0.00 0.00 C+0 HETATM 36 C UNK 0 2.526 -4.495 8.536 0.00 0.00 C+0 HETATM 37 C UNK 0 1.911 -3.998 9.669 0.00 0.00 C+0 HETATM 38 N UNK 0 1.153 -4.963 10.204 0.00 0.00 N+0 HETATM 39 C UNK 0 1.250 -6.092 9.450 0.00 0.00 C+0 HETATM 40 C UNK 0 0.665 -7.335 9.594 0.00 0.00 C+0 HETATM 41 C UNK 0 0.911 -8.355 8.692 0.00 0.00 C+0 HETATM 42 C UNK 0 1.781 -8.035 7.641 0.00 0.00 C+0 HETATM 43 C UNK 0 2.356 -6.810 7.501 0.00 0.00 C+0 HETATM 44 C UNK 0 2.107 -5.795 8.407 0.00 0.00 C+0 HETATM 45 C UNK 0 3.842 -2.495 5.595 0.00 0.00 C+0 HETATM 46 O UNK 0 4.014 -1.336 6.047 0.00 0.00 O+0 HETATM 47 N UNK 0 4.508 -2.987 4.448 0.00 0.00 N+0 HETATM 48 C UNK 0 5.430 -2.113 3.784 0.00 0.00 C+0 HETATM 49 C UNK 0 6.514 -2.895 3.133 0.00 0.00 C+0 HETATM 50 O UNK 0 7.455 -2.122 2.476 0.00 0.00 O+0 HETATM 51 C UNK 0 4.719 -1.257 2.781 0.00 0.00 C+0 HETATM 52 O UNK 0 3.490 -1.446 2.631 0.00 0.00 O+0 HETATM 53 N UNK 0 5.364 -0.269 2.032 0.00 0.00 N+0 HETATM 54 C UNK 0 4.600 0.573 1.083 0.00 0.00 C+0 HETATM 55 C UNK 0 4.564 1.972 1.737 0.00 0.00 C+0 HETATM 56 C UNK 0 3.858 2.983 0.902 0.00 0.00 C+0 HETATM 57 N UNK 0 3.786 4.267 1.612 0.00 0.00 N+0 HETATM 58 C UNK 0 5.221 0.690 -0.224 0.00 0.00 C+0 HETATM 59 O UNK 0 6.425 0.269 -0.388 0.00 0.00 O+0 HETATM 60 N UNK 0 4.612 1.234 -1.370 0.00 0.00 N+0 HETATM 61 C UNK 0 5.333 1.333 -2.673 0.00 0.00 C+0 HETATM 62 C UNK 0 6.001 2.636 -2.872 0.00 0.00 C+0 HETATM 63 C UNK 0 6.914 2.674 -4.036 0.00 0.00 C+0 HETATM 64 N UNK 0 6.461 2.376 -5.320 0.00 0.00 N+0 HETATM 65 C UNK 0 4.299 0.955 -3.694 0.00 0.00 C+0 HETATM 66 O UNK 0 3.764 -0.195 -3.518 0.00 0.00 O+0 HETATM 67 N UNK 0 3.878 1.726 -4.759 0.00 0.00 N+0 HETATM 68 C UNK 0 2.930 1.406 -5.770 0.00 0.00 C+0 HETATM 69 C UNK 0 3.163 0.008 -6.320 0.00 0.00 C+0 HETATM 70 C UNK 0 4.463 -0.150 -6.976 0.00 0.00 C+0 HETATM 71 C UNK 0 4.578 0.211 -8.317 0.00 0.00 C+0 HETATM 72 C UNK 0 5.755 0.059 -9.003 0.00 0.00 C+0 HETATM 73 C UNK 0 6.841 -0.462 -8.351 0.00 0.00 C+0 HETATM 74 C UNK 0 6.765 -0.829 -7.034 0.00 0.00 C+0 HETATM 75 C UNK 0 5.556 -0.665 -6.356 0.00 0.00 C+0 HETATM 76 C UNK 0 1.528 1.538 -5.429 0.00 0.00 C+0 HETATM 77 O UNK 0 1.197 1.824 -4.241 0.00 0.00 O+0 HETATM 78 N UNK 0 0.491 1.364 -6.371 0.00 0.00 N+0 HETATM 79 C UNK 0 -0.919 1.492 -6.003 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.325 2.837 -6.592 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.740 3.214 -6.333 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.957 4.556 -6.966 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.040 5.149 -7.604 0.00 0.00 O+0 HETATM 84 O UNK 0 -4.171 5.233 -6.892 0.00 0.00 O+0 HETATM 85 C UNK 0 -1.739 0.399 -6.605 0.00 0.00 C+0 HETATM 86 O UNK 0 -1.495 0.156 -7.825 0.00 0.00 O+0 HETATM 87 N UNK 0 -2.694 -0.311 -5.897 0.00 0.00 N+0 HETATM 88 C UNK 0 -3.614 -1.345 -6.180 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.501 -2.497 -5.271 0.00 0.00 C+0 HETATM 90 O UNK 0 -2.577 -2.455 -4.425 0.00 0.00 O+0 HETATM 91 N UNK 0 -4.366 -3.581 -5.339 0.00 0.00 N+0 HETATM 92 C UNK 0 -4.372 -4.784 -4.549 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.957 -5.150 -4.267 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.089 -4.772 -5.099 0.00 0.00 O+0 HETATM 95 N UNK 0 -2.543 -5.877 -3.146 0.00 0.00 N+0 HETATM 96 C UNK 0 -1.146 -6.198 -2.935 0.00 0.00 C+0 HETATM 97 C UNK 0 -0.691 -5.403 -1.718 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.924 -7.631 -2.647 0.00 0.00 C+0 HETATM 99 O UNK 0 -1.848 -8.477 -2.591 0.00 0.00 O+0 HETATM 100 O UNK 0 0.373 -8.066 -2.430 0.00 0.00 O+0 HETATM 101 C UNK 0 -5.123 -4.577 -3.283 0.00 0.00 C+0 HETATM 102 C UNK 0 -4.584 -3.501 -2.385 0.00 0.00 C+0 HETATM 103 C UNK 0 -6.616 -4.366 -3.534 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.240 -5.577 -4.222 0.00 0.00 C+0 HETATM 105 C UNK 0 -3.633 -1.834 -7.645 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.019 -0.762 -8.612 0.00 0.00 C+0 HETATM 107 C UNK 0 -2.390 -2.599 -8.020 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.939 4.605 0.715 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.866 3.958 -0.634 0.00 0.00 C+0 HETATM 110 C UNK 0 -3.411 4.597 1.092 0.00 0.00 C+0 HETATM 111 H UNK 0 0.457 10.740 9.849 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.165 10.126 8.312 0.00 0.00 H+0 HETATM 113 H UNK 0 1.625 10.099 8.604 0.00 0.00 H+0 HETATM 114 H UNK 0 0.311 8.754 10.844 0.00 0.00 H+0 HETATM 115 H UNK 0 1.564 8.134 9.749 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.469 8.084 9.213 0.00 0.00 H+0 HETATM 117 H UNK 0 0.537 5.996 10.150 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.916 6.635 10.994 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.095 5.675 9.478 0.00 0.00 H+0 HETATM 120 H UNK 0 0.883 6.549 7.926 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.868 6.419 7.486 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.734 8.707 6.485 0.00 0.00 H+0 HETATM 123 H UNK 0 1.016 8.724 6.903 0.00 0.00 H+0 HETATM 124 H UNK 0 0.768 8.097 4.648 0.00 0.00 H+0 HETATM 125 H UNK 0 2.463 6.942 5.140 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.080 5.880 5.607 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.460 7.241 4.559 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.206 4.866 3.440 0.00 0.00 H+0 HETATM 129 H UNK 0 0.021 4.314 1.492 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.805 1.918 0.224 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.195 -0.152 1.847 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.509 -0.047 -0.200 0.00 0.00 H+0 HETATM 133 H 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UNK 0 -0.007 -7.517 10.440 0.00 0.00 H+0 HETATM 153 H UNK 0 0.482 -9.323 8.761 0.00 0.00 H+0 HETATM 154 H UNK 0 1.961 -8.852 6.946 0.00 0.00 H+0 HETATM 155 H UNK 0 3.024 -6.582 6.679 0.00 0.00 H+0 HETATM 156 H UNK 0 4.329 -3.935 4.106 0.00 0.00 H+0 HETATM 157 H UNK 0 5.882 -1.379 4.531 0.00 0.00 H+0 HETATM 158 H UNK 0 7.080 -3.539 3.868 0.00 0.00 H+0 HETATM 159 H UNK 0 6.033 -3.635 2.441 0.00 0.00 H+0 HETATM 160 H UNK 0 8.366 -2.206 2.858 0.00 0.00 H+0 HETATM 161 H UNK 0 6.367 -0.098 2.112 0.00 0.00 H+0 HETATM 162 H UNK 0 3.567 0.236 1.053 0.00 0.00 H+0 HETATM 163 H UNK 0 4.025 1.919 2.718 0.00 0.00 H+0 HETATM 164 H UNK 0 5.624 2.300 1.897 0.00 0.00 H+0 HETATM 165 H UNK 0 2.865 2.627 0.635 0.00 0.00 H+0 HETATM 166 H UNK 0 4.418 3.176 -0.067 0.00 0.00 H+0 HETATM 167 H UNK 0 3.913 5.058 0.919 0.00 0.00 H+0 HETATM 168 H UNK 0 2.849 4.368 2.033 0.00 0.00 H+0 HETATM 169 H UNK 0 3.636 1.551 -1.356 0.00 0.00 H+0 HETATM 170 H UNK 0 6.123 0.564 -2.606 0.00 0.00 H+0 HETATM 171 H UNK 0 6.644 2.807 -1.956 0.00 0.00 H+0 HETATM 172 H UNK 0 5.280 3.496 -2.949 0.00 0.00 H+0 HETATM 173 H UNK 0 7.369 3.734 -4.084 0.00 0.00 H+0 HETATM 174 H UNK 0 7.860 2.078 -3.794 0.00 0.00 H+0 HETATM 175 H UNK 0 6.282 3.233 -5.898 0.00 0.00 H+0 HETATM 176 H UNK 0 7.194 1.833 -5.845 0.00 0.00 H+0 HETATM 177 H UNK 0 4.233 2.733 -4.787 0.00 0.00 H+0 HETATM 178 H UNK 0 3.199 2.098 -6.654 0.00 0.00 H+0 HETATM 179 H UNK 0 2.385 -0.197 -7.118 0.00 0.00 H+0 HETATM 180 H UNK 0 2.965 -0.780 -5.556 0.00 0.00 H+0 HETATM 181 H UNK 0 3.696 0.616 -8.792 0.00 0.00 H+0 HETATM 182 H UNK 0 5.855 0.337 -10.030 0.00 0.00 H+0 HETATM 183 H UNK 0 7.794 -0.591 -8.893 0.00 0.00 H+0 HETATM 184 H UNK 0 7.603 -1.249 -6.482 0.00 0.00 H+0 HETATM 185 H UNK 0 5.560 -0.998 -5.326 0.00 0.00 H+0 HETATM 186 H UNK 0 0.722 1.137 -7.334 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.057 1.534 -4.940 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.117 2.808 -7.696 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.666 3.583 -6.104 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.822 3.425 -5.223 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.471 2.475 -6.660 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.962 4.690 -6.517 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.758 0.011 -4.841 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.641 -0.834 -6.150 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.144 -3.532 -6.068 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.810 -5.646 -5.165 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.234 -6.201 -2.450 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.525 -5.850 -3.805 0.00 0.00 H+0 HETATM 199 H UNK 0 0.029 -6.056 -1.142 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.211 -4.458 -2.034 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.503 -5.161 -1.040 0.00 0.00 H+0 HETATM 202 H UNK 0 1.162 -7.673 -2.952 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.109 -5.516 -2.633 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.039 -3.609 -1.367 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.497 -3.680 -2.230 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.753 -2.482 -2.787 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.145 -4.255 -2.560 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.776 -3.515 -4.220 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.234 -5.529 -5.306 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.598 -6.456 -3.936 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.233 -5.805 -3.783 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.467 -2.615 -7.721 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.127 0.207 -8.076 0.00 0.00 H+0 HETATM 214 H UNK 0 -5.093 -0.975 -8.936 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.369 -0.764 -9.490 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.616 -2.493 -7.245 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.918 -2.225 -8.981 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.590 -3.678 -8.256 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.726 5.709 0.508 0.00 0.00 H+0 HETATM 220 H UNK 0 -2.494 4.647 -1.300 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.884 3.820 -1.056 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.465 3.021 -0.670 0.00 0.00 H+0 HETATM 223 H UNK 0 -3.867 3.602 1.030 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.636 5.032 2.072 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.981 5.217 0.336 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 114 115 CONECT 3 2 4 5 116 CONECT 4 3 117 118 119 CONECT 5 3 6 120 121 CONECT 6 5 7 122 123 CONECT 7 6 8 9 124 CONECT 8 7 125 CONECT 9 7 10 126 127 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 128 CONECT 13 12 14 108 129 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 130 CONECT 17 16 18 21 131 CONECT 18 17 19 132 133 CONECT 19 18 20 134 135 CONECT 20 19 136 137 CONECT 21 17 22 23 CONECT 22 21 CONECT 23 21 24 138 CONECT 24 23 25 139 140 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 141 CONECT 28 27 29 31 142 CONECT 29 28 30 143 144 CONECT 30 29 145 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 146 CONECT 34 33 35 45 147 CONECT 35 34 36 148 149 CONECT 36 35 37 44 CONECT 37 36 38 150 CONECT 38 37 39 151 CONECT 39 38 40 44 CONECT 40 39 41 152 CONECT 41 40 42 153 CONECT 42 41 43 154 CONECT 43 42 44 155 CONECT 44 43 36 39 CONECT 45 34 46 47 CONECT 46 45 CONECT 47 45 48 156 CONECT 48 47 49 51 157 CONECT 49 48 50 158 159 CONECT 50 49 160 CONECT 51 48 52 53 CONECT 52 51 CONECT 53 51 54 161 CONECT 54 53 55 58 162 CONECT 55 54 56 163 164 CONECT 56 55 57 165 166 CONECT 57 56 167 168 CONECT 58 54 59 60 CONECT 59 58 CONECT 60 58 61 169 CONECT 61 60 62 65 170 CONECT 62 61 63 171 172 CONECT 63 62 64 173 174 CONECT 64 63 175 176 CONECT 65 61 66 67 CONECT 66 65 CONECT 67 65 68 177 CONECT 68 67 69 76 178 CONECT 69 68 70 179 180 CONECT 70 69 71 75 CONECT 71 70 72 181 CONECT 72 71 73 182 CONECT 73 72 74 183 CONECT 74 73 75 184 CONECT 75 74 70 185 CONECT 76 68 77 78 CONECT 77 76 CONECT 78 76 79 186 CONECT 79 78 80 85 187 CONECT 80 79 81 188 189 CONECT 81 80 82 190 191 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 192 CONECT 85 79 86 87 CONECT 86 85 CONECT 87 85 88 193 CONECT 88 87 89 105 194 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 195 CONECT 92 91 93 101 196 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 197 CONECT 96 95 97 98 198 CONECT 97 96 199 200 201 CONECT 98 96 99 100 CONECT 99 98 CONECT 100 98 202 CONECT 101 92 102 103 203 CONECT 102 101 204 205 206 CONECT 103 101 104 207 208 CONECT 104 103 209 210 211 CONECT 105 88 106 107 212 CONECT 106 105 213 214 215 CONECT 107 105 216 217 218 CONECT 108 13 109 110 219 CONECT 109 108 220 221 222 CONECT 110 108 223 224 225 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 2 CONECT 116 3 CONECT 117 4 CONECT 118 4 CONECT 119 4 CONECT 120 5 CONECT 121 5 CONECT 122 6 CONECT 123 6 CONECT 124 7 CONECT 125 8 CONECT 126 9 CONECT 127 9 CONECT 128 12 CONECT 129 13 CONECT 130 16 CONECT 131 17 CONECT 132 18 CONECT 133 18 CONECT 134 19 CONECT 135 19 CONECT 136 20 CONECT 137 20 CONECT 138 23 CONECT 139 24 CONECT 140 24 CONECT 141 27 CONECT 142 28 CONECT 143 29 CONECT 144 29 CONECT 145 30 CONECT 146 33 CONECT 147 34 CONECT 148 35 CONECT 149 35 CONECT 150 37 CONECT 151 38 CONECT 152 40 CONECT 153 41 CONECT 154 42 CONECT 155 43 CONECT 156 47 CONECT 157 48 CONECT 158 49 CONECT 159 49 CONECT 160 50 CONECT 161 53 CONECT 162 54 CONECT 163 55 CONECT 164 55 CONECT 165 56 CONECT 166 56 CONECT 167 57 CONECT 168 57 CONECT 169 60 CONECT 170 61 CONECT 171 62 CONECT 172 62 CONECT 173 63 CONECT 174 63 CONECT 175 64 CONECT 176 64 CONECT 177 67 CONECT 178 68 CONECT 179 69 CONECT 180 69 CONECT 181 71 CONECT 182 72 CONECT 183 73 CONECT 184 74 CONECT 185 75 CONECT 186 78 CONECT 187 79 CONECT 188 80 CONECT 189 80 CONECT 190 81 CONECT 191 81 CONECT 192 84 CONECT 193 87 CONECT 194 88 CONECT 195 91 CONECT 196 92 CONECT 197 95 CONECT 198 96 CONECT 199 97 CONECT 200 97 CONECT 201 97 CONECT 202 100 CONECT 203 101 CONECT 204 102 CONECT 205 102 CONECT 206 102 CONECT 207 103 CONECT 208 103 CONECT 209 104 CONECT 210 104 CONECT 211 104 CONECT 212 105 CONECT 213 106 CONECT 214 106 CONECT 215 106 CONECT 216 107 CONECT 217 107 CONECT 218 107 CONECT 219 108 CONECT 220 109 CONECT 221 109 CONECT 222 109 CONECT 223 110 CONECT 224 110 CONECT 225 110 MASTER 0 0 0 0 0 0 0 0 225 0 454 0 END SMILES for NP0012368 (Tridecaptin A1)[H]OC(=O)C([H])([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])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([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])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([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] INCHI for NP0012368 (Tridecaptin A1)InChI=1S/C73H115N17O20/c1-10-40(7)21-22-45(93)33-56(94)88-59(38(3)4)70(106)84-49(25-28-74)62(98)78-35-57(95)80-54(36-91)68(104)86-53(32-44-34-77-47-20-16-15-19-46(44)47)67(103)87-55(37-92)69(105)83-50(26-29-75)63(99)82-51(27-30-76)64(100)85-52(31-43-17-13-12-14-18-43)66(102)81-48(23-24-58(96)97)65(101)89-60(39(5)6)71(107)90-61(41(8)11-2)72(108)79-42(9)73(109)110/h12-20,34,38-42,45,48-55,59-61,77,91-93H,10-11,21-33,35-37,74-76H2,1-9H3,(H,78,98)(H,79,108)(H,80,95)(H,81,102)(H,82,99)(H,83,105)(H,84,106)(H,85,100)(H,86,104)(H,87,103)(H,88,94)(H,89,101)(H,90,107)(H,96,97)(H,109,110)/t40-,41-,42-,45+,48-,49+,50-,51+,52-,53+,54+,55-,59+,60-,61+/m0/s1 3D Structure for NP0012368 (Tridecaptin A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C73H115N17O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1550.8220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1549.85043 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[(2S)-2-[(2R)-4-amino-2-[(2S)-4-amino-2-[(2S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-4-amino-2-[(2R)-2-[(3R,6S)-3-hydroxy-6-methyloctanamido]-3-methylbutanamido]butanamido]acetamido}-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]butanamido]butanamido]-3-phenylpropanamido]-4-{[(1S)-1-{[(1R,2S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[(2S)-2-[(2R)-4-amino-2-[(2S)-4-amino-2-[(2S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-4-amino-2-[(2R)-2-[(3R,6S)-3-hydroxy-6-methyloctanamido]-3-methylbutanamido]butanamido]acetamido}-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]butanamido]butanamido]-3-phenylpropanamido]-4-{[(1S)-1-{[(1R,2S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)CC[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H115N17O20/c1-10-40(7)21-22-45(93)33-56(94)88-59(38(3)4)70(106)84-49(25-28-74)62(98)78-35-57(95)80-54(36-91)68(104)86-53(32-44-34-77-47-20-16-15-19-46(44)47)67(103)87-55(37-92)69(105)83-50(26-29-75)63(99)82-51(27-30-76)64(100)85-52(31-43-17-13-12-14-18-43)66(102)81-48(23-24-58(96)97)65(101)89-60(39(5)6)71(107)90-61(41(8)11-2)72(108)79-42(9)73(109)110/h12-20,34,38-42,45,48-55,59-61,77,91-93H,10-11,21-33,35-37,74-76H2,1-9H3,(H,78,98)(H,79,108)(H,80,95)(H,81,102)(H,82,99)(H,83,105)(H,84,106)(H,85,100)(H,86,104)(H,87,103)(H,88,94)(H,89,101)(H,90,107)(H,96,97)(H,109,110)/t40-,41-,42-,45+,48-,49+,50-,51+,52-,53+,54+,55-,59+,60-,61+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BFWVEYLLAWYDQP-WSNTWWIMSA-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 | NPA015860 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 31141299 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 76332415 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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