Showing NP-Card for Dictyonamide B (NP0003830)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:58:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003830 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dictyonamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-({2-[(2S)-2-[(2S)-2-{[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-hydroxy-N-methylbutanamido]-3-{[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-N-methylbutanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-1-hydroxyethylidene}amino)benzoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Dictyonamide B is found in Unknown-fungus sp. (K063). Based on a literature review very few articles have been published on 2-({2-[(2S)-2-[(2S)-2-{[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-hydroxy-N-methylbutanamido]-3-{[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-N-methylbutanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-1-hydroxyethylidene}amino)benzoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003830 (Dictyonamide B)
Mrv1652307012117483D
219220 0 0 0 0 999 V2000
7.3365 -2.3160 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2179 -1.0633 -2.4588 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4901 -0.2689 -2.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3084 0.9651 -3.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0388 0.1646 -1.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1037 1.0184 -0.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 0.6540 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 -0.5242 1.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 1.5886 1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2093 2.4624 2.2640 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0219 1.7084 3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1258 3.3833 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 0.9796 1.9631 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 0.0419 3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 1.2454 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 0.5490 2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 2.1849 0.5960 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2020 3.5636 1.1376 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3273 4.2987 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 4.4696 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 1.8168 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0835 1.5209 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 1.7077 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 1.7629 1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 1.5403 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8465 3.0032 -0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.8904 3.8913 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7247 1.1950 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3436 1.2828 1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9407 -4.0004 0.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.9993 0.7782 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9265 1.0512 1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1272 1.4149 -0.4577 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.0050 2.0992 0.5254 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.3842 2.0000 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0288 0.7784 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0897 -1.3757 2.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.6733 -2.5694 3.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.6873 -2.3551 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1388 -3.1947 2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3741 -3.7611 2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2226 -3.4609 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8405 -2.6352 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5639 -2.0581 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.0817 -0.5285 -0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.0099 -1.2055 -3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2625 -2.7816 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3599 -3.2176 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5073 -2.4150 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 -0.4706 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9689 -1.3659 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2546 -0.8882 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7420 0.7098 -4.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7872 1.7723 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0223 1.9976 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0096 2.2694 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5204 3.0908 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4608 0.7946 2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3554 1.4492 4.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.0531 2.8794 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5668 3.9097 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5168 4.1946 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 -0.8047 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 0.4861 4.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4258 -0.4242 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3663 3.5654 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2717 4.3374 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 5.3958 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 4.0694 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 5.2533 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5872 4.9329 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 1.8983 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 0.3981 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
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101219 1 0 0 0 0
M END
3D MOL for NP0003830 (Dictyonamide B)
RDKit 3D
219220 0 0 0 0 0 0 0 0999 V2000
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30143 1 0
30144 1 0
30145 1 0
33146 1 1
34147 1 0
37148 1 6
38149 1 6
39150 1 0
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40153 1 0
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42156 1 0
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45159 1 1
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50164 1 0
50165 1 0
51166 1 0
53167 1 1
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55170 1 0
56171 1 6
57172 1 0
58173 1 1
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61175 1 0
61176 1 0
61177 1 0
64178 1 6
65179 1 0
68180 1 1
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69183 1 0
70184 1 0
70185 1 0
71186 1 6
72187 1 0
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72189 1 0
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74191 1 1
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76195 1 0
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80198 1 0
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85202 1 0
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91208 1 0
92209 1 0
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98212 1 0
99213 1 6
100214 1 0
100215 1 0
100216 1 0
101217 1 0
101218 1 0
101219 1 0
M END
3D SDF for NP0003830 (Dictyonamide B)
Mrv1652307012117483D
219220 0 0 0 0 999 V2000
7.3365 -2.3160 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2179 -1.0633 -2.4588 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4901 -0.2689 -2.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.0388 0.1646 -1.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1037 1.0184 -0.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 0.6540 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 -0.5242 1.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 1.5886 1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.0219 1.7084 3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1258 3.3833 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 0.9796 1.9631 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 0.0419 3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 1.2454 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 0.5490 2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 2.1849 0.5960 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2020 3.5636 1.1376 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3273 4.2987 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 4.4696 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2625 -2.7816 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2905 -2.4081 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
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47161 1 0 0 0 0
47162 1 0 0 0 0
47163 1 0 0 0 0
50164 1 0 0 0 0
50165 1 0 0 0 0
51166 1 0 0 0 0
53167 1 1 0 0 0
54168 1 0 0 0 0
54169 1 0 0 0 0
55170 1 0 0 0 0
56171 1 6 0 0 0
57172 1 0 0 0 0
58173 1 1 0 0 0
59174 1 0 0 0 0
61175 1 0 0 0 0
61176 1 0 0 0 0
61177 1 0 0 0 0
64178 1 6 0 0 0
65179 1 0 0 0 0
68180 1 1 0 0 0
69181 1 0 0 0 0
69182 1 0 0 0 0
69183 1 0 0 0 0
70184 1 0 0 0 0
70185 1 0 0 0 0
71186 1 6 0 0 0
72187 1 0 0 0 0
72188 1 0 0 0 0
72189 1 0 0 0 0
73190 1 0 0 0 0
74191 1 1 0 0 0
75192 1 0 0 0 0
75193 1 0 0 0 0
75194 1 0 0 0 0
76195 1 0 0 0 0
76196 1 0 0 0 0
76197 1 0 0 0 0
80198 1 0 0 0 0
80199 1 0 0 0 0
80200 1 0 0 0 0
81201 1 6 0 0 0
85202 1 0 0 0 0
85203 1 0 0 0 0
85204 1 0 0 0 0
86205 1 0 0 0 0
86206 1 0 0 0 0
89207 1 0 0 0 0
91208 1 0 0 0 0
92209 1 0 0 0 0
93210 1 0 0 0 0
94211 1 0 0 0 0
98212 1 0 0 0 0
99213 1 6 0 0 0
100214 1 0 0 0 0
100215 1 0 0 0 0
100216 1 0 0 0 0
101217 1 0 0 0 0
101218 1 0 0 0 0
101219 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003830
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C(=O)C([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]1(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H118N12O20/c1-25-39(14)48(62(92)78(21)52(36(8)9)64(94)75(18)30-46(85)71-44-29-27-26-28-43(44)68(98)99)73-60(90)51(35(6)7)76(19)65(95)54(38(12)13)80(23)66(96)53(37(10)11)79(22)61(91)47(33(2)3)72-59(89)50(34(4)5)77(20)67(97)55(81(24)63(93)49(41(16)84)74-58(88)40(15)70)42(17)100-69(32-83)57(87)56(86)45(31-82)101-69/h26-29,33-42,45,47-57,82-84,86-87H,25,30-32,70H2,1-24H3,(H,71,85)(H,72,89)(H,73,90)(H,74,88)(H,98,99)/t39-,40+,41+,42+,45-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57+,69-/m1/s1
> <INCHI_KEY>
ZKRHKJXJSFWIBA-QKBVGYJDSA-N
> <FORMULA>
C69H118N12O20
> <MOLECULAR_WEIGHT>
1435.767
> <EXACT_MASS>
1434.858534248
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
155.67909168429264
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(3S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-hydroxy-N-methylbutanamido]-3-{[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-N-methylbutanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]acetamido}benzoic acid
> <JCHEM_LOGP>
-1.6698703201117135
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.53193387318892
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.557567848204508
> <JCHEM_PKA_STRONGEST_BASIC>
8.087466628894587
> <JCHEM_POLAR_SURFACE_AREA>
441.4999999999999
> <JCHEM_REFRACTIVITY>
371.1337000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(3S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-hydroxy-N-methylbutanamido]-3-{[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-N-methylbutanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]acetamido}benzoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003830 (Dictyonamide B)
RDKit 3D
219220 0 0 0 0 0 0 0 0999 V2000
7.3365 -2.3160 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2179 -1.0633 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4901 -0.2689 -2.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3084 0.9651 -3.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0388 0.1646 -1.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1037 1.0184 -0.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 0.6540 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 -0.5242 1.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 1.5886 1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2093 2.4624 2.2640 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0219 1.7084 3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1258 3.3833 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 0.9796 1.9631 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 0.0419 3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 1.2454 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 0.5490 2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 2.1849 0.5960 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2020 3.5636 1.1376 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3273 4.2987 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 4.4696 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 1.8168 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0835 1.5209 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 1.7077 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 1.7629 1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 1.5403 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8465 3.0032 -0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2208 2.8863 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8904 3.8913 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 0.9515 0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 1.1950 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3166 0.0433 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 -0.2205 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 -0.5804 0.8191 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5888 -0.3516 -0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5639 0.6847 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3436 1.2828 1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6446 1.0552 -0.8073 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.0694 -0.4514 -2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6289 0.0235 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0324 0.4617 1.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0075 -1.9809 0.9424 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.4570 -4.9755 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2529 -0.4065 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9993 0.7782 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9265 1.0512 1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1272 1.4149 -0.4577 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.0050 2.0992 0.5254 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.3842 2.0000 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
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-16.1634 2.1207 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.6070 2.5341 -1.3846 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7844 3.4943 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7300 3.1354 -1.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -2.0120 1.0668 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3727 -2.7507 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -2.7844 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2685 0.9610 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1563 2.2339 -1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5952 0.4399 -1.5207 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6356 1.4376 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9407 -0.9471 -1.4117 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4218 -1.2859 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4273 -2.6055 0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8508 -0.6401 1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0288 0.7784 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0897 -1.3757 2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4580 -1.9623 2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6733 -2.5694 3.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3799 -1.8150 1.3416 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6873 -2.3551 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1388 -3.1947 2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3741 -3.7611 2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2226 -3.4609 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8405 -2.6352 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5639 -2.0581 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2444 -1.1837 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1456 -1.0037 -1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0817 -0.5285 -0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7300 -1.3716 -2.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0099 -1.2055 -3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2625 -2.7816 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2905 -2.4081 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3599 -3.2176 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5073 -2.4150 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 -0.4706 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9689 -1.3659 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2546 -0.8882 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7420 0.7098 -4.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3437 1.2291 -3.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7872 1.7723 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2789 -0.7369 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0223 1.9976 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0096 2.2694 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5204 3.0908 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4608 0.7946 2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3554 1.4492 4.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7956 2.3854 3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0531 2.8794 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5668 3.9097 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5168 4.1946 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 -0.8047 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 0.4861 4.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4258 -0.4242 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 2.2590 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 3.5654 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2717 4.3374 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 5.3958 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 4.0694 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 5.2533 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 3.8871 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5872 4.9329 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 1.8983 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 0.3981 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0120 1.8733 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0265 3.8189 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003830 (Dictyonamide 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 7.337 -2.316 -1.630 0.00 0.00 C+0 HETATM 2 C UNK 0 7.218 -1.063 -2.459 0.00 0.00 C+0 HETATM 3 C UNK 0 8.490 -0.269 -2.544 0.00 0.00 C+0 HETATM 4 C UNK 0 8.308 0.965 -3.425 0.00 0.00 C+0 HETATM 5 C UNK 0 9.039 0.165 -1.187 0.00 0.00 C+0 HETATM 6 N UNK 0 8.104 1.018 -0.484 0.00 0.00 N+0 HETATM 7 C UNK 0 7.304 0.654 0.610 0.00 0.00 C+0 HETATM 8 O UNK 0 7.363 -0.524 1.002 0.00 0.00 O+0 HETATM 9 C UNK 0 6.397 1.589 1.335 0.00 0.00 C+0 HETATM 10 C UNK 0 7.209 2.462 2.264 0.00 0.00 C+0 HETATM 11 C UNK 0 8.022 1.708 3.283 0.00 0.00 C+0 HETATM 12 C UNK 0 8.126 3.383 1.485 0.00 0.00 C+0 HETATM 13 N UNK 0 5.271 0.980 1.963 0.00 0.00 N+0 HETATM 14 C UNK 0 5.459 0.042 3.059 0.00 0.00 C+0 HETATM 15 C UNK 0 3.892 1.245 1.588 0.00 0.00 C+0 HETATM 16 O UNK 0 3.047 0.549 2.229 0.00 0.00 O+0 HETATM 17 C UNK 0 3.427 2.185 0.596 0.00 0.00 C+0 HETATM 18 C UNK 0 3.202 3.564 1.138 0.00 0.00 C+0 HETATM 19 C UNK 0 4.327 4.299 1.756 0.00 0.00 C+0 HETATM 20 C UNK 0 2.684 4.470 0.001 0.00 0.00 C+0 HETATM 21 N UNK 0 2.123 1.817 -0.006 0.00 0.00 N+0 HETATM 22 C UNK 0 2.083 1.521 -1.420 0.00 0.00 C+0 HETATM 23 C UNK 0 0.936 1.708 0.756 0.00 0.00 C+0 HETATM 24 O UNK 0 0.982 1.763 1.999 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.361 1.540 0.119 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.847 3.003 -0.238 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.221 2.886 -0.914 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.890 3.891 0.945 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.433 0.952 0.852 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.725 1.195 2.219 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.317 0.043 0.156 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.076 -0.221 -1.058 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.517 -0.580 0.819 0.00 0.00 C+0 HETATM 34 N UNK 0 -4.589 -0.352 -0.161 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.564 0.685 0.067 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.344 1.283 1.200 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.645 1.055 -0.807 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.031 2.515 -0.822 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.177 2.769 -1.798 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.426 3.110 0.486 0.00 0.00 C+0 HETATM 41 N UNK 0 -7.843 0.202 -0.840 0.00 0.00 N+0 HETATM 42 C UNK 0 -8.069 -0.451 -2.143 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.629 0.024 0.294 0.00 0.00 C+0 HETATM 44 O UNK 0 -8.032 0.462 1.388 0.00 0.00 O+0 HETATM 45 C UNK 0 -9.974 -0.546 0.484 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.008 -1.981 0.942 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.643 -2.266 1.659 0.00 0.00 C+0 HETATM 48 O UNK 0 -10.104 -2.947 0.005 0.00 0.00 O+0 HETATM 49 C UNK 0 -10.941 -4.000 0.226 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.457 -4.976 1.308 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.252 -5.576 0.967 0.00 0.00 O+0 HETATM 52 O UNK 0 -10.849 -4.797 -0.954 0.00 0.00 O+0 HETATM 53 C UNK 0 -11.874 -5.697 -0.949 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.174 -6.000 -2.431 0.00 0.00 C+0 HETATM 55 O UNK 0 -13.203 -6.903 -2.579 0.00 0.00 O+0 HETATM 56 C UNK 0 -13.024 -5.011 -0.297 0.00 0.00 C+0 HETATM 57 O UNK 0 -13.532 -5.858 0.702 0.00 0.00 O+0 HETATM 58 C UNK 0 -12.392 -3.760 0.339 0.00 0.00 C+0 HETATM 59 O UNK 0 -12.854 -2.642 -0.318 0.00 0.00 O+0 HETATM 60 N UNK 0 -11.025 -0.081 -0.349 0.00 0.00 N+0 HETATM 61 C UNK 0 -11.253 -0.407 -1.741 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.999 0.778 0.239 0.00 0.00 C+0 HETATM 63 O UNK 0 -11.927 1.051 1.497 0.00 0.00 O+0 HETATM 64 C UNK 0 -13.127 1.415 -0.458 0.00 0.00 C+0 HETATM 65 N UNK 0 -14.005 2.099 0.525 0.00 0.00 N+0 HETATM 66 C UNK 0 -15.384 2.000 0.371 0.00 0.00 C+0 HETATM 67 O UNK 0 -15.887 1.338 -0.592 0.00 0.00 O+0 HETATM 68 C UNK 0 -16.335 2.648 1.307 0.00 0.00 C+0 HETATM 69 C UNK 0 -16.163 2.121 2.722 0.00 0.00 C+0 HETATM 70 N UNK 0 -17.706 2.397 0.917 0.00 0.00 N+0 HETATM 71 C UNK 0 -12.607 2.534 -1.385 0.00 0.00 C+0 HETATM 72 C UNK 0 -11.784 3.494 -0.588 0.00 0.00 C+0 HETATM 73 O UNK 0 -13.730 3.135 -1.960 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.225 -2.012 1.067 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.373 -2.751 1.727 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.720 -2.784 -0.108 0.00 0.00 C+0 HETATM 77 C UNK 0 10.268 0.961 -1.433 0.00 0.00 C+0 HETATM 78 O UNK 0 10.156 2.234 -1.580 0.00 0.00 O+0 HETATM 79 N UNK 0 11.595 0.440 -1.521 0.00 0.00 N+0 HETATM 80 C UNK 0 12.636 1.438 -1.846 0.00 0.00 C+0 HETATM 81 C UNK 0 11.941 -0.947 -1.412 0.00 0.00 C+0 HETATM 82 C UNK 0 12.422 -1.286 -0.072 0.00 0.00 C+0 HETATM 83 O UNK 0 12.427 -2.606 0.067 0.00 0.00 O+0 HETATM 84 N UNK 0 12.851 -0.640 1.050 0.00 0.00 N+0 HETATM 85 C UNK 0 13.029 0.778 1.163 0.00 0.00 C+0 HETATM 86 C UNK 0 13.090 -1.376 2.273 0.00 0.00 C+0 HETATM 87 C UNK 0 14.458 -1.962 2.384 0.00 0.00 C+0 HETATM 88 O UNK 0 14.673 -2.569 3.446 0.00 0.00 O+0 HETATM 89 N UNK 0 15.380 -1.815 1.342 0.00 0.00 N+0 HETATM 90 C UNK 0 16.687 -2.355 1.351 0.00 0.00 C+0 HETATM 91 C UNK 0 17.139 -3.195 2.345 0.00 0.00 C+0 HETATM 92 C UNK 0 18.374 -3.761 2.383 0.00 0.00 C+0 HETATM 93 C UNK 0 19.223 -3.461 1.342 0.00 0.00 C+0 HETATM 94 C UNK 0 18.840 -2.635 0.322 0.00 0.00 C+0 HETATM 95 C UNK 0 17.564 -2.058 0.297 0.00 0.00 C+0 HETATM 96 C UNK 0 17.244 -1.184 -0.799 0.00 0.00 C+0 HETATM 97 O UNK 0 18.146 -1.004 -1.697 0.00 0.00 O+0 HETATM 98 O UNK 0 16.082 -0.529 -0.973 0.00 0.00 O+0 HETATM 99 C UNK 0 12.730 -1.372 -2.552 0.00 0.00 C+0 HETATM 100 C UNK 0 12.010 -1.206 -3.878 0.00 0.00 C+0 HETATM 101 C UNK 0 13.262 -2.782 -2.528 0.00 0.00 C+0 HETATM 102 H UNK 0 8.290 -2.408 -1.072 0.00 0.00 H+0 HETATM 103 H UNK 0 7.360 -3.218 -2.318 0.00 0.00 H+0 HETATM 104 H UNK 0 6.507 -2.415 -0.896 0.00 0.00 H+0 HETATM 105 H UNK 0 6.385 -0.471 -2.013 0.00 0.00 H+0 HETATM 106 H UNK 0 6.969 -1.366 -3.511 0.00 0.00 H+0 HETATM 107 H UNK 0 9.255 -0.888 -3.022 0.00 0.00 H+0 HETATM 108 H UNK 0 7.742 0.710 -4.340 0.00 0.00 H+0 HETATM 109 H UNK 0 9.344 1.229 -3.784 0.00 0.00 H+0 HETATM 110 H UNK 0 7.787 1.772 -2.910 0.00 0.00 H+0 HETATM 111 H UNK 0 9.279 -0.737 -0.637 0.00 0.00 H+0 HETATM 112 H UNK 0 8.022 1.998 -0.837 0.00 0.00 H+0 HETATM 113 H UNK 0 6.010 2.269 0.541 0.00 0.00 H+0 HETATM 114 H UNK 0 6.520 3.091 2.839 0.00 0.00 H+0 HETATM 115 H UNK 0 8.461 0.795 2.895 0.00 0.00 H+0 HETATM 116 H UNK 0 7.355 1.449 4.126 0.00 0.00 H+0 HETATM 117 H UNK 0 8.796 2.385 3.760 0.00 0.00 H+0 HETATM 118 H UNK 0 9.053 2.879 1.123 0.00 0.00 H+0 HETATM 119 H UNK 0 7.567 3.910 0.705 0.00 0.00 H+0 HETATM 120 H UNK 0 8.517 4.195 2.171 0.00 0.00 H+0 HETATM 121 H UNK 0 4.715 -0.805 2.914 0.00 0.00 H+0 HETATM 122 H UNK 0 5.164 0.486 4.029 0.00 0.00 H+0 HETATM 123 H UNK 0 6.426 -0.424 3.029 0.00 0.00 H+0 HETATM 124 H UNK 0 4.130 2.259 -0.274 0.00 0.00 H+0 HETATM 125 H UNK 0 2.366 3.565 1.886 0.00 0.00 H+0 HETATM 126 H UNK 0 5.272 4.337 1.214 0.00 0.00 H+0 HETATM 127 H UNK 0 3.980 5.396 1.791 0.00 0.00 H+0 HETATM 128 H UNK 0 4.425 4.069 2.853 0.00 0.00 H+0 HETATM 129 H UNK 0 2.083 5.253 0.481 0.00 0.00 H+0 HETATM 130 H UNK 0 2.095 3.887 -0.703 0.00 0.00 H+0 HETATM 131 H UNK 0 3.587 4.933 -0.452 0.00 0.00 H+0 HETATM 132 H UNK 0 1.244 1.898 -1.980 0.00 0.00 H+0 HETATM 133 H UNK 0 2.107 0.398 -1.582 0.00 0.00 H+0 HETATM 134 H UNK 0 3.012 1.873 -1.937 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.275 1.122 -0.903 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.168 3.370 -0.994 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.948 2.362 -0.293 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.039 2.366 -1.877 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.567 3.933 -1.125 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.834 3.726 1.540 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.945 4.948 0.551 0.00 0.00 H+0 HETATM 142 H UNK 0 0.027 3.819 1.527 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.774 1.605 2.341 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.083 1.877 2.768 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.754 0.252 2.835 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.706 -0.045 1.742 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.682 -0.902 -1.027 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.161 0.966 -1.876 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.192 3.152 -1.221 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.435 3.861 -1.758 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.879 2.588 -2.852 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.064 2.152 -1.594 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.360 4.256 0.434 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.543 2.988 0.668 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.846 2.867 1.368 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.045 -0.737 -2.561 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.543 -1.408 -1.967 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.473 0.212 -2.895 0.00 0.00 H+0 HETATM 159 H UNK 0 -10.278 -0.031 1.514 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.717 -2.189 1.754 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.540 -1.523 2.503 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.607 -3.258 2.099 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.806 -2.117 0.993 0.00 0.00 H+0 HETATM 164 H UNK 0 -10.512 -4.583 2.317 0.00 0.00 H+0 HETATM 165 H UNK 0 -11.224 -5.807 1.287 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.324 -5.887 0.028 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.618 -6.677 -0.488 0.00 0.00 H+0 HETATM 168 H UNK 0 -12.375 -5.018 -2.896 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.211 -6.380 -2.838 0.00 0.00 H+0 HETATM 170 H UNK 0 -13.975 -6.580 -2.044 0.00 0.00 H+0 HETATM 171 H UNK 0 -13.797 -4.717 -1.037 0.00 0.00 H+0 HETATM 172 H UNK 0 -14.075 -5.339 1.349 0.00 0.00 H+0 HETATM 173 H UNK 0 -12.751 -3.699 1.405 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.661 -2.237 0.114 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.739 0.259 -2.430 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.893 -1.446 -1.993 0.00 0.00 H+0 HETATM 177 H UNK 0 -12.339 -0.315 -2.007 0.00 0.00 H+0 HETATM 178 H UNK 0 -13.760 0.794 -1.071 0.00 0.00 H+0 HETATM 179 H UNK 0 -13.593 2.641 1.300 0.00 0.00 H+0 HETATM 180 H UNK 0 -16.188 3.755 1.344 0.00 0.00 H+0 HETATM 181 H UNK 0 -15.213 2.516 3.122 0.00 0.00 H+0 HETATM 182 H UNK 0 -16.132 1.013 2.614 0.00 0.00 H+0 HETATM 183 H UNK 0 -17.042 2.384 3.308 0.00 0.00 H+0 HETATM 184 H UNK 0 -17.861 1.373 0.703 0.00 0.00 H+0 HETATM 185 H UNK 0 -18.368 2.591 1.719 0.00 0.00 H+0 HETATM 186 H UNK 0 -12.025 2.082 -2.168 0.00 0.00 H+0 HETATM 187 H UNK 0 -12.404 4.390 -0.353 0.00 0.00 H+0 HETATM 188 H UNK 0 -11.400 3.018 0.327 0.00 0.00 H+0 HETATM 189 H UNK 0 -10.920 3.887 -1.200 0.00 0.00 H+0 HETATM 190 H UNK 0 -13.623 3.272 -2.926 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.400 -2.037 1.843 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.299 -2.739 2.827 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.370 -2.460 1.334 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.255 -3.827 1.438 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.547 -3.854 0.174 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.405 -2.727 -0.966 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.720 -2.425 -0.450 0.00 0.00 H+0 HETATM 198 H UNK 0 12.495 1.761 -2.909 0.00 0.00 H+0 HETATM 199 H UNK 0 12.462 2.352 -1.254 0.00 0.00 H+0 HETATM 200 H UNK 0 13.638 1.025 -1.728 0.00 0.00 H+0 HETATM 201 H UNK 0 10.923 -1.479 -1.428 0.00 0.00 H+0 HETATM 202 H UNK 0 13.262 1.073 2.244 0.00 0.00 H+0 HETATM 203 H UNK 0 13.927 1.063 0.580 0.00 0.00 H+0 HETATM 204 H UNK 0 12.180 1.389 0.866 0.00 0.00 H+0 HETATM 205 H UNK 0 12.380 -2.254 2.280 0.00 0.00 H+0 HETATM 206 H UNK 0 12.855 -0.728 3.150 0.00 0.00 H+0 HETATM 207 H UNK 0 15.056 -1.264 0.480 0.00 0.00 H+0 HETATM 208 H UNK 0 16.471 -3.449 3.179 0.00 0.00 H+0 HETATM 209 H UNK 0 18.690 -4.426 3.192 0.00 0.00 H+0 HETATM 210 H UNK 0 20.239 -3.880 1.312 0.00 0.00 H+0 HETATM 211 H UNK 0 19.520 -2.411 -0.507 0.00 0.00 H+0 HETATM 212 H UNK 0 15.839 0.101 -1.714 0.00 0.00 H+0 HETATM 213 H UNK 0 13.667 -0.737 -2.678 0.00 0.00 H+0 HETATM 214 H UNK 0 11.389 -0.273 -3.881 0.00 0.00 H+0 HETATM 215 H UNK 0 11.338 -2.049 -4.106 0.00 0.00 H+0 HETATM 216 H UNK 0 12.745 -1.113 -4.714 0.00 0.00 H+0 HETATM 217 H UNK 0 13.945 -2.954 -1.660 0.00 0.00 H+0 HETATM 218 H UNK 0 13.708 -3.094 -3.482 0.00 0.00 H+0 HETATM 219 H UNK 0 12.394 -3.447 -2.351 0.00 0.00 H+0 CONECT 1 2 102 103 104 CONECT 2 1 3 105 106 CONECT 3 2 4 5 107 CONECT 4 3 108 109 110 CONECT 5 3 6 77 111 CONECT 6 5 7 112 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 113 CONECT 10 9 11 12 114 CONECT 11 10 115 116 117 CONECT 12 10 118 119 120 CONECT 13 9 14 15 CONECT 14 13 121 122 123 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 21 124 CONECT 18 17 19 20 125 CONECT 19 18 126 127 128 CONECT 20 18 129 130 131 CONECT 21 17 22 23 CONECT 22 21 132 133 134 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 29 135 CONECT 26 25 27 28 136 CONECT 27 26 137 138 139 CONECT 28 26 140 141 142 CONECT 29 25 30 31 CONECT 30 29 143 144 145 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 74 146 CONECT 34 33 35 147 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 148 CONECT 38 37 39 40 149 CONECT 39 38 150 151 152 CONECT 40 38 153 154 155 CONECT 41 37 42 43 CONECT 42 41 156 157 158 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 46 60 159 CONECT 46 45 47 48 160 CONECT 47 46 161 162 163 CONECT 48 46 49 CONECT 49 48 50 52 58 CONECT 50 49 51 164 165 CONECT 51 50 166 CONECT 52 49 53 CONECT 53 52 54 56 167 CONECT 54 53 55 168 169 CONECT 55 54 170 CONECT 56 53 57 58 171 CONECT 57 56 172 CONECT 58 56 59 49 173 CONECT 59 58 174 CONECT 60 45 61 62 CONECT 61 60 175 176 177 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 71 178 CONECT 65 64 66 179 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 180 CONECT 69 68 181 182 183 CONECT 70 68 184 185 CONECT 71 64 72 73 186 CONECT 72 71 187 188 189 CONECT 73 71 190 CONECT 74 33 75 76 191 CONECT 75 74 192 193 194 CONECT 76 74 195 196 197 CONECT 77 5 78 79 CONECT 78 77 CONECT 79 77 80 81 CONECT 80 79 198 199 200 CONECT 81 79 82 99 201 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 86 CONECT 85 84 202 203 204 CONECT 86 84 87 205 206 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 207 CONECT 90 89 91 95 CONECT 91 90 92 208 CONECT 92 91 93 209 CONECT 93 92 94 210 CONECT 94 93 95 211 CONECT 95 94 96 90 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 212 CONECT 99 81 100 101 213 CONECT 100 99 214 215 216 CONECT 101 99 217 218 219 CONECT 102 1 CONECT 103 1 CONECT 104 1 CONECT 105 2 CONECT 106 2 CONECT 107 3 CONECT 108 4 CONECT 109 4 CONECT 110 4 CONECT 111 5 CONECT 112 6 CONECT 113 9 CONECT 114 10 CONECT 115 11 CONECT 116 11 CONECT 117 11 CONECT 118 12 CONECT 119 12 CONECT 120 12 CONECT 121 14 CONECT 122 14 CONECT 123 14 CONECT 124 17 CONECT 125 18 CONECT 126 19 CONECT 127 19 CONECT 128 19 CONECT 129 20 CONECT 130 20 CONECT 131 20 CONECT 132 22 CONECT 133 22 CONECT 134 22 CONECT 135 25 CONECT 136 26 CONECT 137 27 CONECT 138 27 CONECT 139 27 CONECT 140 28 CONECT 141 28 CONECT 142 28 CONECT 143 30 CONECT 144 30 CONECT 145 30 CONECT 146 33 CONECT 147 34 CONECT 148 37 CONECT 149 38 CONECT 150 39 CONECT 151 39 CONECT 152 39 CONECT 153 40 CONECT 154 40 CONECT 155 40 CONECT 156 42 CONECT 157 42 CONECT 158 42 CONECT 159 45 CONECT 160 46 CONECT 161 47 CONECT 162 47 CONECT 163 47 CONECT 164 50 CONECT 165 50 CONECT 166 51 CONECT 167 53 CONECT 168 54 CONECT 169 54 CONECT 170 55 CONECT 171 56 CONECT 172 57 CONECT 173 58 CONECT 174 59 CONECT 175 61 CONECT 176 61 CONECT 177 61 CONECT 178 64 CONECT 179 65 CONECT 180 68 CONECT 181 69 CONECT 182 69 CONECT 183 69 CONECT 184 70 CONECT 185 70 CONECT 186 71 CONECT 187 72 CONECT 188 72 CONECT 189 72 CONECT 190 73 CONECT 191 74 CONECT 192 75 CONECT 193 75 CONECT 194 75 CONECT 195 76 CONECT 196 76 CONECT 197 76 CONECT 198 80 CONECT 199 80 CONECT 200 80 CONECT 201 81 CONECT 202 85 CONECT 203 85 CONECT 204 85 CONECT 205 86 CONECT 206 86 CONECT 207 89 CONECT 208 91 CONECT 209 92 CONECT 210 93 CONECT 211 94 CONECT 212 98 CONECT 213 99 CONECT 214 100 CONECT 215 100 CONECT 216 100 CONECT 217 101 CONECT 218 101 CONECT 219 101 MASTER 0 0 0 0 0 0 0 0 219 0 440 0 END SMILES for NP0003830 (Dictyonamide B)[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C(=O)C([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]1(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003830 (Dictyonamide B)InChI=1S/C69H118N12O20/c1-25-39(14)48(62(92)78(21)52(36(8)9)64(94)75(18)30-46(85)71-44-29-27-26-28-43(44)68(98)99)73-60(90)51(35(6)7)76(19)65(95)54(38(12)13)80(23)66(96)53(37(10)11)79(22)61(91)47(33(2)3)72-59(89)50(34(4)5)77(20)67(97)55(81(24)63(93)49(41(16)84)74-58(88)40(15)70)42(17)100-69(32-83)57(87)56(86)45(31-82)101-69/h26-29,33-42,45,47-57,82-84,86-87H,25,30-32,70H2,1-24H3,(H,71,85)(H,72,89)(H,73,90)(H,74,88)(H,98,99)/t39-,40+,41+,42+,45-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57+,69-/m1/s1 3D Structure for NP0003830 (Dictyonamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H118N12O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1435.7670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1434.85853 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(3S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-hydroxy-N-methylbutanamido]-3-{[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-N-methylbutanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]acetamido}benzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(3S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-hydroxy-N-methylbutanamido]-3-{[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-N-methylbutanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]acetamido}benzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)N)[C@H](C)O)C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)NC1=CC=CC=C1C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H118N12O20/c1-25-39(14)48(62(92)78(21)52(36(8)9)64(94)75(18)30-46(85)71-44-29-27-26-28-43(44)68(98)99)73-60(90)51(35(6)7)76(19)65(95)54(38(12)13)80(23)66(96)53(37(10)11)79(22)61(91)47(33(2)3)72-59(89)50(34(4)5)77(20)67(97)55(81(24)63(93)49(41(16)84)74-58(88)40(15)70)42(17)100-69(32-83)57(87)56(86)45(31-82)101-69/h26-29,33-42,45,47-57,82-84,86-87H,25,30-32,70H2,1-24H3,(H,71,85)(H,72,89)(H,73,90)(H,74,88)(H,98,99)/t39?,40-,41-,42-,45+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57-,69+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZKRHKJXJSFWIBA-QKBVGYJDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA005019 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436156 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584490 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
