Showing NP-Card for Anacyclamide A15 (NP0008898)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:23:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008898 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anacyclamide A15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anacyclamide A15 is found in Anabaena sp. 90. Based on a literature review very few articles have been published on Anacyclamide A15. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008898 (Anacyclamide A15)
Mrv1652307012120293D
228234 0 0 0 0 999 V2000
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78 74 1 0 0 0 0
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1122 1 0 0 0 0
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1124 1 0 0 0 0
2125 1 0 0 0 0
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10135 1 0 0 0 0
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17141 1 0 0 0 0
20142 1 1 0 0 0
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28150 1 0 0 0 0
30151 1 0 0 0 0
31152 1 0 0 0 0
32153 1 0 0 0 0
35154 1 1 0 0 0
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37157 1 0 0 0 0
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38159 1 0 0 0 0
38160 1 0 0 0 0
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43163 1 0 0 0 0
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51169 1 0 0 0 0
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63182 1 0 0 0 0
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67185 1 1 0 0 0
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93210 1 0 0 0 0
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115225 1 0 0 0 0
118226 1 0 0 0 0
118227 1 0 0 0 0
119228 1 0 0 0 0
M END
3D MOL for NP0008898 (Anacyclamide A15)
RDKit 3D
228234 0 0 0 0 0 0 0 0999 V2000
-6.0646 6.1415 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
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118119 1 0
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120121 2 0
120 5 1 0
16 11 1 0
31 27 1 0
39 35 1 0
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118227 1 0
119228 1 0
M END
3D SDF for NP0008898 (Anacyclamide A15)
Mrv1652307012120293D
228234 0 0 0 0 999 V2000
-6.0646 6.1415 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7025 5.6877 0.7382 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.2676 9.5039 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 7.0020 -1.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.0942 8.6565 -2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5943 9.3754 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3031 8.4630 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3186 9.2548 2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0297 2.4829 -1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.0622 0.2872 -0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.5173 -0.7624 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2457 0.3970 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6215 0.4367 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5758 1.5216 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2186 1.4860 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8549 0.0639 0.6195 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 -1.0304 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3304 -3.4479 -0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 -4.7745 0.8384 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7346 -6.0029 0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -7.0864 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2266 -7.4011 -1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8507 -9.4001 -0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8071 -9.4495 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -10.3962 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1080 -8.3479 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0562 -8.1651 -0.5440 C 0 0 2 0 0 0 0 0 0 0 0 0
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96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
98103 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
113114 2 0 0 0 0
106115 1 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120 5 1 0 0 0 0
16 11 1 0 0 0 0
31 27 1 0 0 0 0
39 35 1 0 0 0 0
50 44 1 0 0 0 0
78 74 1 0 0 0 0
114108 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
2125 1 0 0 0 0
2126 1 0 0 0 0
3127 1 6 0 0 0
4128 1 0 0 0 0
4129 1 0 0 0 0
4130 1 0 0 0 0
5131 1 1 0 0 0
6132 1 0 0 0 0
9133 1 1 0 0 0
10134 1 0 0 0 0
10135 1 0 0 0 0
12136 1 0 0 0 0
13137 1 0 0 0 0
14138 1 0 0 0 0
15139 1 0 0 0 0
16140 1 0 0 0 0
17141 1 0 0 0 0
20142 1 1 0 0 0
21143 1 0 0 0 0
21144 1 0 0 0 0
21145 1 0 0 0 0
22146 1 0 0 0 0
25147 1 6 0 0 0
26148 1 0 0 0 0
26149 1 0 0 0 0
28150 1 0 0 0 0
30151 1 0 0 0 0
31152 1 0 0 0 0
32153 1 0 0 0 0
35154 1 1 0 0 0
36155 1 0 0 0 0
36156 1 0 0 0 0
37157 1 0 0 0 0
37158 1 0 0 0 0
38159 1 0 0 0 0
38160 1 0 0 0 0
42161 1 1 0 0 0
43162 1 0 0 0 0
43163 1 0 0 0 0
45164 1 0 0 0 0
46165 1 0 0 0 0
48166 1 0 0 0 0
49167 1 0 0 0 0
50168 1 0 0 0 0
51169 1 0 0 0 0
54170 1 1 0 0 0
55171 1 0 0 0 0
55172 1 0 0 0 0
56173 1 0 0 0 0
56174 1 0 0 0 0
57175 1 0 0 0 0
57176 1 0 0 0 0
58177 1 0 0 0 0
58178 1 0 0 0 0
59179 1 0 0 0 0
59180 1 0 0 0 0
60181 1 0 0 0 0
63182 1 0 0 0 0
63183 1 0 0 0 0
64184 1 0 0 0 0
67185 1 1 0 0 0
68186 1 6 0 0 0
69187 1 0 0 0 0
69188 1 0 0 0 0
69189 1 0 0 0 0
70190 1 0 0 0 0
71191 1 0 0 0 0
74192 1 1 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
77197 1 0 0 0 0
77198 1 0 0 0 0
81199 1 1 0 0 0
82200 1 0 0 0 0
82201 1 0 0 0 0
85202 1 0 0 0 0
86203 1 0 0 0 0
89204 1 1 0 0 0
90205 1 0 0 0 0
90206 1 0 0 0 0
91207 1 0 0 0 0
91208 1 0 0 0 0
93209 1 0 0 0 0
93210 1 0 0 0 0
95211 1 0 0 0 0
98212 1 1 0 0 0
99213 1 0 0 0 0
99214 1 0 0 0 0
102215 1 0 0 0 0
103216 1 0 0 0 0
106217 1 1 0 0 0
107218 1 0 0 0 0
107219 1 0 0 0 0
109220 1 0 0 0 0
110221 1 0 0 0 0
112222 1 0 0 0 0
113223 1 0 0 0 0
114224 1 0 0 0 0
115225 1 0 0 0 0
118226 1 0 0 0 0
118227 1 0 0 0 0
119228 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008898
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(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@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H107N19O23/c1-5-41(2)65-76(118)83-39-62(104)88-52(32-45-18-22-48(100)23-19-45)71(113)91-55(35-63(105)106)72(114)89-51(26-27-60(81)102)69(111)94-57(36-64(107)108)79(121)98-30-12-17-59(98)75(117)96-66(43(4)99)77(119)84-38-61(103)87-50(15-9-10-28-80)68(110)93-56(33-46-20-24-49(101)25-21-46)78(120)97-29-11-16-58(97)74(116)92-54(34-47-37-82-40-85-47)70(112)86-42(3)67(109)90-53(73(115)95-65)31-44-13-7-6-8-14-44/h6-8,13-14,18-25,37,40-43,50-59,65-66,99-101H,5,9-12,15-17,26-36,38-39,80H2,1-4H3,(H2,81,102)(H,82,85)(H,83,118)(H,84,119)(H,86,112)(H,87,103)(H,88,104)(H,89,114)(H,90,109)(H,91,113)(H,92,116)(H,93,110)(H,94,111)(H,95,115)(H,96,117)(H,105,106)(H,107,108)/t41-,42-,43+,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,65-,66-/m0/s1
> <INCHI_KEY>
UEQHWHLUDMRVAA-OOJKBKLASA-N
> <FORMULA>
C79H107N19O23
> <MOLECULAR_WEIGHT>
1690.835
> <EXACT_MASS>
1689.778720781
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
228
> <JCHEM_AVERAGE_POLARIZABILITY>
175.94614935368304
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,12S,15S,21S,24S,27S,30S,36S,39S,42S,45R,48S)-6-(4-aminobutyl)-39-benzyl-36-[(2S)-butan-2-yl]-24-(2-carbamoylethyl)-27-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-3,30-bis[(4-hydroxyphenyl)methyl]-45-[(1H-imidazol-5-yl)methyl]-42-methyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-1,4,7,10,13,19,22,25,28,31,34,37,40,43,46-pentadecaazatricyclo[46.3.0.0^{15,19}]henpentacontan-21-yl]acetic acid
> <ALOGPS_LOGP>
-0.84
> <JCHEM_LOGP>
-10.872403698517106
> <ALOGPS_LOGS>
-3.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.9125990772151447
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3108095702522964
> <JCHEM_PKA_STRONGEST_BASIC>
10.333734030022203
> <JCHEM_POLAR_SURFACE_AREA>
652.0
> <JCHEM_REFRACTIVITY>
422.7866000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,12S,15S,21S,24S,27S,30S,36S,39S,42S,45R,48S)-6-(4-aminobutyl)-39-benzyl-36-[(2S)-butan-2-yl]-24-(2-carbamoylethyl)-27-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-3,30-bis[(4-hydroxyphenyl)methyl]-45-(3H-imidazol-4-ylmethyl)-42-methyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-1,4,7,10,13,19,22,25,28,31,34,37,40,43,46-pentadecaazatricyclo[46.3.0.0^{15,19}]henpentacontan-21-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008898 (Anacyclamide A15)
RDKit 3D
228234 0 0 0 0 0 0 0 0999 V2000
-6.0646 6.1415 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7025 5.6877 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7365 5.9412 -0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3170 5.5090 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 5.4281 -0.0395 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4108 5.6098 -1.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 6.5835 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5275 7.3318 -2.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 6.9343 -0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5598 8.0758 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9402 9.3373 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1114 10.3924 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 11.5510 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 11.6750 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7240 10.6544 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 9.5039 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 7.0020 -1.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0227 7.8152 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 8.6565 -2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 7.8989 -0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5943 9.3754 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 7.2008 -0.9230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 6.0429 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6889 5.0613 -1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9351 5.5696 0.3618 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9237 5.9934 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1346 7.4084 2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 8.4630 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 9.6110 2.5295 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3186 9.2548 2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3841 7.9590 2.1267 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0557 4.1000 0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2736 3.4640 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0297 2.4829 -1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5630 3.8856 0.1757 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5000 4.3139 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6235 4.8633 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4874 4.1688 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4613 3.1145 0.9746 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4015 1.7785 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5261 1.6511 2.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2297 0.4927 0.7132 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0622 0.2872 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4906 0.3323 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1574 -0.8003 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5173 -0.7624 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2457 0.3970 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6215 0.4367 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5758 1.5216 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2186 1.4860 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8549 0.0639 0.6195 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 -1.0304 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5012 -0.7663 -0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4152 -2.4699 0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8264 -3.0197 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8759 -4.4943 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2163 -5.1206 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7872 -5.0750 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0257 -3.7611 -1.7618 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 -3.2653 -0.5701 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3117 -3.8179 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3304 -3.4479 -0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 -4.7745 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7346 -6.0029 0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -7.0864 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2266 -7.4011 -1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 -7.9819 -0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8507 -9.4001 -0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8071 -9.4495 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -10.3962 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 -7.8420 -1.2734 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1080 -8.3479 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9308 -9.0400 -2.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 -8.1651 -0.5440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0930 -9.1450 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 -10.4176 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2979 -9.9745 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 -8.5031 -1.2185 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 -7.6329 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5832 -7.7185 -2.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 -6.5456 -1.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0696 -6.7046 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 -7.9896 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 -8.3120 2.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1597 -8.8577 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 -6.5772 -1.4989 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4076 -5.6090 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8339 -5.3734 -2.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0591 -4.7820 -0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6997 -5.6144 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7672 -6.5389 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3760 -7.3560 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4099 -8.2643 0.7095 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9841 -7.2534 2.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9208 -3.8156 -1.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2188 -3.3975 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1482 -3.6234 -1.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7639 -2.6789 0.2721 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7515 -3.6114 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3309 -2.9598 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3619 -2.2590 2.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7849 -3.0865 3.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6215 -1.5870 -0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5033 -0.2105 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3828 0.3543 0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5276 0.7442 -0.5393 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1401 1.1820 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4729 1.7829 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6022 1.0007 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8319 1.5329 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9370 2.8896 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1890 3.4649 -0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8325 3.6905 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6007 3.1219 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2121 0.2100 -0.7694 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 0.9125 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0243 0.3072 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8498 2.3947 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3454 3.0668 0.4388 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 4.0802 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 3.7712 1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8688 6.2614 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3612 5.3893 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 7.1216 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0371 4.6573 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6295 6.3076 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6879 7.0776 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3511 5.0720 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 4.8330 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4586 6.3915 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 6.1288 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5136 4.8413 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 6.0423 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 8.3136 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2734 7.7603 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0772 10.3058 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 12.3780 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 12.5786 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7667 10.7414 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0737 6.2142 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 7.4962 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 9.8926 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7029 9.5060 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 9.8518 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6178 7.7307 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9612 5.9912 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7306 5.4220 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 5.6983 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 8.4409 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1622 9.9463 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3009 7.4451 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2451 3.4949 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4360 4.8691 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0914 5.1844 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8415 3.5049 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4354 5.9581 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6140 4.7623 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0342 4.8312 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4015 3.7809 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6747 -0.3317 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7397 -0.5902 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7732 1.1561 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6765 -1.7380 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008898 (Anacyclamide A15)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 -6.065 6.141 2.041 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.702 5.688 0.738 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.737 5.941 -0.395 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.317 5.509 -1.686 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.392 5.428 -0.040 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.411 5.610 -1.094 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.449 6.583 -1.263 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.527 7.332 -2.302 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.265 6.934 -0.398 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.560 8.076 0.504 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.940 9.337 -0.144 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.111 10.392 -0.441 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.536 11.551 -1.066 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.864 11.675 -1.421 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.724 10.654 -1.146 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.268 9.504 -0.518 0.00 0.00 C+0 HETATM 17 N UNK 0 -0.082 7.002 -1.190 0.00 0.00 N+0 HETATM 18 C UNK 0 1.023 7.815 -1.225 0.00 0.00 C+0 HETATM 19 O UNK 0 1.094 8.656 -2.205 0.00 0.00 O+0 HETATM 20 C UNK 0 2.202 7.899 -0.297 0.00 0.00 C+0 HETATM 21 C UNK 0 2.594 9.375 -0.267 0.00 0.00 C+0 HETATM 22 N UNK 0 3.313 7.201 -0.923 0.00 0.00 N+0 HETATM 23 C UNK 0 3.986 6.043 -0.622 0.00 0.00 C+0 HETATM 24 O UNK 0 3.689 5.061 -1.477 0.00 0.00 O+0 HETATM 25 C UNK 0 4.935 5.570 0.362 0.00 0.00 C+0 HETATM 26 C UNK 0 4.924 5.993 1.765 0.00 0.00 C+0 HETATM 27 C UNK 0 5.135 7.408 2.072 0.00 0.00 C+0 HETATM 28 C UNK 0 4.303 8.463 2.327 0.00 0.00 C+0 HETATM 29 N UNK 0 5.007 9.611 2.530 0.00 0.00 N+0 HETATM 30 C UNK 0 6.319 9.255 2.396 0.00 0.00 C+0 HETATM 31 N UNK 0 6.384 7.959 2.127 0.00 0.00 N+0 HETATM 32 N UNK 0 5.056 4.100 0.238 0.00 0.00 N+0 HETATM 33 C UNK 0 6.274 3.464 -0.219 0.00 0.00 C+0 HETATM 34 O UNK 0 6.030 2.483 -1.019 0.00 0.00 O+0 HETATM 35 C UNK 0 7.563 3.886 0.176 0.00 0.00 C+0 HETATM 36 C UNK 0 8.500 4.314 -0.943 0.00 0.00 C+0 HETATM 37 C UNK 0 9.624 4.863 -0.046 0.00 0.00 C+0 HETATM 38 C UNK 0 9.487 4.169 1.275 0.00 0.00 C+0 HETATM 39 N UNK 0 8.461 3.115 0.975 0.00 0.00 N+0 HETATM 40 C UNK 0 8.402 1.779 1.401 0.00 0.00 C+0 HETATM 41 O UNK 0 8.526 1.651 2.696 0.00 0.00 O+0 HETATM 42 C UNK 0 8.230 0.493 0.713 0.00 0.00 C+0 HETATM 43 C UNK 0 9.062 0.287 -0.516 0.00 0.00 C+0 HETATM 44 C UNK 0 10.491 0.332 -0.219 0.00 0.00 C+0 HETATM 45 C UNK 0 11.157 -0.800 0.202 0.00 0.00 C+0 HETATM 46 C UNK 0 12.517 -0.762 0.460 0.00 0.00 C+0 HETATM 47 C UNK 0 13.246 0.397 0.308 0.00 0.00 C+0 HETATM 48 O UNK 0 14.621 0.437 0.570 0.00 0.00 O+0 HETATM 49 C UNK 0 12.576 1.522 -0.111 0.00 0.00 C+0 HETATM 50 C UNK 0 11.219 1.486 -0.370 0.00 0.00 C+0 HETATM 51 N UNK 0 6.855 0.064 0.620 0.00 0.00 N+0 HETATM 52 C UNK 0 6.292 -1.030 0.017 0.00 0.00 C+0 HETATM 53 O UNK 0 5.501 -0.766 -0.992 0.00 0.00 O+0 HETATM 54 C UNK 0 6.415 -2.470 0.309 0.00 0.00 C+0 HETATM 55 C UNK 0 7.826 -3.020 0.046 0.00 0.00 C+0 HETATM 56 C UNK 0 7.876 -4.494 0.350 0.00 0.00 C+0 HETATM 57 C UNK 0 9.216 -5.121 0.144 0.00 0.00 C+0 HETATM 58 C UNK 0 9.787 -5.075 -1.221 0.00 0.00 C+0 HETATM 59 N UNK 0 10.026 -3.761 -1.762 0.00 0.00 N+0 HETATM 60 N UNK 0 5.556 -3.265 -0.570 0.00 0.00 N+0 HETATM 61 C UNK 0 4.312 -3.818 -0.247 0.00 0.00 C+0 HETATM 62 O UNK 0 3.330 -3.448 -0.983 0.00 0.00 O+0 HETATM 63 C UNK 0 3.998 -4.774 0.838 0.00 0.00 C+0 HETATM 64 N UNK 0 4.735 -6.003 0.644 0.00 0.00 N+0 HETATM 65 C UNK 0 4.423 -7.086 -0.177 0.00 0.00 C+0 HETATM 66 O UNK 0 5.227 -7.401 -1.137 0.00 0.00 O+0 HETATM 67 C UNK 0 3.232 -7.982 -0.096 0.00 0.00 C+0 HETATM 68 C UNK 0 3.851 -9.400 -0.058 0.00 0.00 C+0 HETATM 69 C UNK 0 4.807 -9.450 1.136 0.00 0.00 C+0 HETATM 70 O UNK 0 2.925 -10.396 -0.032 0.00 0.00 O+0 HETATM 71 N UNK 0 2.399 -7.842 -1.273 0.00 0.00 N+0 HETATM 72 C UNK 0 1.108 -8.348 -1.450 0.00 0.00 C+0 HETATM 73 O UNK 0 0.931 -9.040 -2.517 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.056 -8.165 -0.544 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.093 -9.145 0.603 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.502 -10.418 -0.062 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.298 -9.975 -1.260 0.00 0.00 C+0 HETATM 78 N UNK 0 -1.323 -8.503 -1.218 0.00 0.00 N+0 HETATM 79 C UNK 0 -2.273 -7.633 -1.702 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.583 -7.718 -2.959 0.00 0.00 O+0 HETATM 81 C UNK 0 -3.065 -6.546 -1.025 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.070 -6.705 0.469 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.665 -7.990 0.846 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.725 -8.312 2.067 0.00 0.00 O+0 HETATM 85 O UNK 0 -4.160 -8.858 -0.086 0.00 0.00 O+0 HETATM 86 N UNK 0 -4.434 -6.577 -1.499 0.00 0.00 N+0 HETATM 87 C UNK 0 -5.408 -5.609 -1.602 0.00 0.00 C+0 HETATM 88 O UNK 0 -5.834 -5.373 -2.807 0.00 0.00 O+0 HETATM 89 C UNK 0 -6.059 -4.782 -0.545 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.700 -5.614 0.511 0.00 0.00 C+0 HETATM 91 C UNK 0 -7.767 -6.539 -0.025 0.00 0.00 C+0 HETATM 92 C UNK 0 -8.376 -7.356 1.027 0.00 0.00 C+0 HETATM 93 N UNK 0 -9.410 -8.264 0.710 0.00 0.00 N+0 HETATM 94 O UNK 0 -7.984 -7.253 2.211 0.00 0.00 O+0 HETATM 95 N UNK 0 -6.921 -3.816 -1.177 0.00 0.00 N+0 HETATM 96 C UNK 0 -8.219 -3.397 -0.920 0.00 0.00 C+0 HETATM 97 O UNK 0 -9.148 -3.623 -1.794 0.00 0.00 O+0 HETATM 98 C UNK 0 -8.764 -2.679 0.272 0.00 0.00 C+0 HETATM 99 C UNK 0 -9.752 -3.611 1.016 0.00 0.00 C+0 HETATM 100 C UNK 0 -10.331 -2.960 2.203 0.00 0.00 C+0 HETATM 101 O UNK 0 -11.362 -2.259 2.073 0.00 0.00 O+0 HETATM 102 O UNK 0 -9.785 -3.087 3.471 0.00 0.00 O+0 HETATM 103 N UNK 0 -9.621 -1.587 -0.152 0.00 0.00 N+0 HETATM 104 C UNK 0 -9.503 -0.211 0.018 0.00 0.00 C+0 HETATM 105 O UNK 0 -10.383 0.354 0.786 0.00 0.00 O+0 HETATM 106 C UNK 0 -8.528 0.744 -0.539 0.00 0.00 C+0 HETATM 107 C UNK 0 -9.140 1.182 -1.889 0.00 0.00 C+0 HETATM 108 C UNK 0 -10.473 1.783 -1.589 0.00 0.00 C+0 HETATM 109 C UNK 0 -11.602 1.001 -1.578 0.00 0.00 C+0 HETATM 110 C UNK 0 -12.832 1.533 -1.301 0.00 0.00 C+0 HETATM 111 C UNK 0 -12.937 2.890 -1.030 0.00 0.00 C+0 HETATM 112 O UNK 0 -14.189 3.465 -0.744 0.00 0.00 O+0 HETATM 113 C UNK 0 -11.832 3.691 -1.034 0.00 0.00 C+0 HETATM 114 C UNK 0 -10.601 3.122 -1.316 0.00 0.00 C+0 HETATM 115 N UNK 0 -7.212 0.210 -0.769 0.00 0.00 N+0 HETATM 116 C UNK 0 -6.006 0.913 -0.468 0.00 0.00 C+0 HETATM 117 O UNK 0 -5.024 0.307 0.027 0.00 0.00 O+0 HETATM 118 C UNK 0 -5.850 2.395 -0.723 0.00 0.00 C+0 HETATM 119 N UNK 0 -5.345 3.067 0.439 0.00 0.00 N+0 HETATM 120 C UNK 0 -4.402 4.080 0.563 0.00 0.00 C+0 HETATM 121 O UNK 0 -3.393 3.771 1.329 0.00 0.00 O+0 HETATM 122 H UNK 0 -6.869 6.261 2.818 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.361 5.389 2.458 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.559 7.122 1.959 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.037 4.657 0.840 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.630 6.308 0.619 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.688 7.078 -0.447 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.351 5.072 -1.599 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.648 4.833 -2.272 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.459 6.391 -2.350 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.032 6.129 0.799 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.514 4.841 -1.849 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.128 6.042 0.287 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.619 8.314 1.092 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.273 7.760 1.297 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.077 10.306 -0.164 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.869 12.378 -1.289 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.241 12.579 -1.923 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.767 10.741 -1.415 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.983 8.734 -0.324 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.074 6.214 -1.963 0.00 0.00 H+0 HETATM 142 H UNK 0 1.885 7.496 0.656 0.00 0.00 H+0 HETATM 143 H UNK 0 2.131 9.893 -1.121 0.00 0.00 H+0 HETATM 144 H UNK 0 3.703 9.506 -0.384 0.00 0.00 H+0 HETATM 145 H UNK 0 2.252 9.852 0.674 0.00 0.00 H+0 HETATM 146 H UNK 0 3.618 7.731 -1.816 0.00 0.00 H+0 HETATM 147 H UNK 0 5.961 5.991 -0.026 0.00 0.00 H+0 HETATM 148 H UNK 0 5.731 5.422 2.320 0.00 0.00 H+0 HETATM 149 H UNK 0 3.998 5.698 2.326 0.00 0.00 H+0 HETATM 150 H UNK 0 3.228 8.441 2.380 0.00 0.00 H+0 HETATM 151 H UNK 0 7.162 9.946 2.495 0.00 0.00 H+0 HETATM 152 H UNK 0 7.301 7.445 1.979 0.00 0.00 H+0 HETATM 153 H UNK 0 4.245 3.495 0.473 0.00 0.00 H+0 HETATM 154 H UNK 0 7.436 4.869 0.766 0.00 0.00 H+0 HETATM 155 H UNK 0 8.091 5.184 -1.472 0.00 0.00 H+0 HETATM 156 H UNK 0 8.841 3.505 -1.580 0.00 0.00 H+0 HETATM 157 H UNK 0 9.435 5.958 0.152 0.00 0.00 H+0 HETATM 158 H UNK 0 10.614 4.762 -0.513 0.00 0.00 H+0 HETATM 159 H UNK 0 9.034 4.831 2.067 0.00 0.00 H+0 HETATM 160 H UNK 0 10.402 3.781 1.688 0.00 0.00 H+0 HETATM 161 H UNK 0 8.675 -0.332 1.417 0.00 0.00 H+0 HETATM 162 H UNK 0 8.740 -0.590 -1.069 0.00 0.00 H+0 HETATM 163 H UNK 0 8.773 1.156 -1.203 0.00 0.00 H+0 HETATM 164 H UNK 0 10.677 -1.738 0.344 0.00 0.00 H+0 HETATM 165 H UNK 0 13.065 -1.647 0.790 0.00 0.00 H+0 HETATM 166 H UNK 0 15.106 -0.404 0.882 0.00 0.00 H+0 HETATM 167 H UNK 0 13.161 2.426 -0.230 0.00 0.00 H+0 HETATM 168 H UNK 0 10.779 2.406 -0.710 0.00 0.00 H+0 HETATM 169 H UNK 0 6.178 0.761 1.121 0.00 0.00 H+0 HETATM 170 H UNK 0 6.165 -2.757 1.341 0.00 0.00 H+0 HETATM 171 H UNK 0 8.534 -2.544 0.745 0.00 0.00 H+0 HETATM 172 H UNK 0 8.076 -2.886 -1.028 0.00 0.00 H+0 HETATM 173 H UNK 0 7.558 -4.682 1.412 0.00 0.00 H+0 HETATM 174 H UNK 0 7.168 -5.060 -0.332 0.00 0.00 H+0 HETATM 175 H UNK 0 9.122 -6.215 0.429 0.00 0.00 H+0 HETATM 176 H UNK 0 9.992 -4.691 0.844 0.00 0.00 H+0 HETATM 177 H UNK 0 9.178 -5.639 -1.972 0.00 0.00 H+0 HETATM 178 H UNK 0 10.790 -5.601 -1.263 0.00 0.00 H+0 HETATM 179 H UNK 0 9.858 -3.700 -2.774 0.00 0.00 H+0 HETATM 180 H UNK 0 10.908 -3.344 -1.438 0.00 0.00 H+0 HETATM 181 H UNK 0 5.953 -3.404 -1.556 0.00 0.00 H+0 HETATM 182 H UNK 0 2.903 -4.954 0.865 0.00 0.00 H+0 HETATM 183 H UNK 0 4.296 -4.334 1.836 0.00 0.00 H+0 HETATM 184 H UNK 0 5.652 -6.099 1.196 0.00 0.00 H+0 HETATM 185 H UNK 0 2.682 -7.831 0.831 0.00 0.00 H+0 HETATM 186 H UNK 0 4.492 -9.531 -0.966 0.00 0.00 H+0 HETATM 187 H UNK 0 5.863 -9.290 0.816 0.00 0.00 H+0 HETATM 188 H UNK 0 4.544 -8.688 1.905 0.00 0.00 H+0 HETATM 189 H UNK 0 4.762 -10.458 1.576 0.00 0.00 H+0 HETATM 190 H UNK 0 3.249 -11.110 0.602 0.00 0.00 H+0 HETATM 191 H UNK 0 2.832 -7.296 -2.087 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.076 -7.128 -0.134 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.957 -8.819 1.238 0.00 0.00 H+0 HETATM 194 H UNK 0 0.819 -9.213 1.196 0.00 0.00 H+0 HETATM 195 H UNK 0 0.335 -11.084 -0.352 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.107 -11.007 0.665 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.889 -10.352 -2.227 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.276 -10.456 -1.172 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.557 -5.566 -1.213 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.654 -5.893 0.965 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.046 -6.568 0.904 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.309 -9.834 0.006 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.713 -7.572 -1.849 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.234 -4.209 -0.031 0.00 0.00 H+0 HETATM 205 H UNK 0 -7.016 -4.977 1.350 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.929 -6.289 0.942 0.00 0.00 H+0 HETATM 207 H UNK 0 -8.536 -5.948 -0.532 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.303 -7.213 -0.758 0.00 0.00 H+0 HETATM 209 H UNK 0 -10.197 -8.497 1.386 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.479 -8.770 -0.200 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.442 -3.352 -2.019 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.007 -2.420 1.006 0.00 0.00 H+0 HETATM 213 H UNK 0 -10.525 -3.877 0.263 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.278 -4.545 1.319 0.00 0.00 H+0 HETATM 215 H UNK 0 -10.137 -3.866 4.027 0.00 0.00 H+0 HETATM 216 H UNK 0 -10.491 -1.960 -0.674 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.514 1.655 0.089 0.00 0.00 H+0 HETATM 218 H UNK 0 -8.547 1.984 -2.368 0.00 0.00 H+0 HETATM 219 H UNK 0 -9.216 0.268 -2.499 0.00 0.00 H+0 HETATM 220 H UNK 0 -11.510 -0.045 -1.789 0.00 0.00 H+0 HETATM 221 H UNK 0 -13.767 0.978 -1.275 0.00 0.00 H+0 HETATM 222 H UNK 0 -15.030 2.903 -0.730 0.00 0.00 H+0 HETATM 223 H UNK 0 -11.939 4.737 -0.821 0.00 0.00 H+0 HETATM 224 H UNK 0 -9.737 3.801 -1.304 0.00 0.00 H+0 HETATM 225 H UNK 0 -7.137 -0.746 -1.180 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.263 2.561 -1.646 0.00 0.00 H+0 HETATM 227 H UNK 0 -6.863 2.831 -0.924 0.00 0.00 H+0 HETATM 228 H UNK 0 -5.776 2.706 1.363 0.00 0.00 H+0 CONECT 1 2 122 123 124 CONECT 2 1 3 125 126 CONECT 3 2 4 5 127 CONECT 4 3 128 129 130 CONECT 5 3 6 120 131 CONECT 6 5 7 132 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 133 CONECT 10 9 11 134 135 CONECT 11 10 12 16 CONECT 12 11 13 136 CONECT 13 12 14 137 CONECT 14 13 15 138 CONECT 15 14 16 139 CONECT 16 15 11 140 CONECT 17 9 18 141 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 142 CONECT 21 20 143 144 145 CONECT 22 20 23 146 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 32 147 CONECT 26 25 27 148 149 CONECT 27 26 28 31 CONECT 28 27 29 150 CONECT 29 28 30 CONECT 30 29 31 151 CONECT 31 30 27 152 CONECT 32 25 33 153 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 39 154 CONECT 36 35 37 155 156 CONECT 37 36 38 157 158 CONECT 38 37 39 159 160 CONECT 39 38 40 35 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 51 161 CONECT 43 42 44 162 163 CONECT 44 43 45 50 CONECT 45 44 46 164 CONECT 46 45 47 165 CONECT 47 46 48 49 CONECT 48 47 166 CONECT 49 47 50 167 CONECT 50 49 44 168 CONECT 51 42 52 169 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 60 170 CONECT 55 54 56 171 172 CONECT 56 55 57 173 174 CONECT 57 56 58 175 176 CONECT 58 57 59 177 178 CONECT 59 58 179 180 CONECT 60 54 61 181 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 182 183 CONECT 64 63 65 184 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 71 185 CONECT 68 67 69 70 186 CONECT 69 68 187 188 189 CONECT 70 68 190 CONECT 71 67 72 191 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 192 CONECT 75 74 76 193 194 CONECT 76 75 77 195 196 CONECT 77 76 78 197 198 CONECT 78 77 79 74 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 86 199 CONECT 82 81 83 200 201 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 202 CONECT 86 81 87 203 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 95 204 CONECT 90 89 91 205 206 CONECT 91 90 92 207 208 CONECT 92 91 93 94 CONECT 93 92 209 210 CONECT 94 92 CONECT 95 89 96 211 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 103 212 CONECT 99 98 100 213 214 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 215 CONECT 103 98 104 216 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 115 217 CONECT 107 106 108 218 219 CONECT 108 107 109 114 CONECT 109 108 110 220 CONECT 110 109 111 221 CONECT 111 110 112 113 CONECT 112 111 222 CONECT 113 111 114 223 CONECT 114 113 108 224 CONECT 115 106 116 225 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 226 227 CONECT 119 118 120 228 CONECT 120 119 121 5 CONECT 121 120 CONECT 122 1 CONECT 123 1 CONECT 124 1 CONECT 125 2 CONECT 126 2 CONECT 127 3 CONECT 128 4 CONECT 129 4 CONECT 130 4 CONECT 131 5 CONECT 132 6 CONECT 133 9 CONECT 134 10 CONECT 135 10 CONECT 136 12 CONECT 137 13 CONECT 138 14 CONECT 139 15 CONECT 140 16 CONECT 141 17 CONECT 142 20 CONECT 143 21 CONECT 144 21 CONECT 145 21 CONECT 146 22 CONECT 147 25 CONECT 148 26 CONECT 149 26 CONECT 150 28 CONECT 151 30 CONECT 152 31 CONECT 153 32 CONECT 154 35 CONECT 155 36 CONECT 156 36 CONECT 157 37 CONECT 158 37 CONECT 159 38 CONECT 160 38 CONECT 161 42 CONECT 162 43 CONECT 163 43 CONECT 164 45 CONECT 165 46 CONECT 166 48 CONECT 167 49 CONECT 168 50 CONECT 169 51 CONECT 170 54 CONECT 171 55 CONECT 172 55 CONECT 173 56 CONECT 174 56 CONECT 175 57 CONECT 176 57 CONECT 177 58 CONECT 178 58 CONECT 179 59 CONECT 180 59 CONECT 181 60 CONECT 182 63 CONECT 183 63 CONECT 184 64 CONECT 185 67 CONECT 186 68 CONECT 187 69 CONECT 188 69 CONECT 189 69 CONECT 190 70 CONECT 191 71 CONECT 192 74 CONECT 193 75 CONECT 194 75 CONECT 195 76 CONECT 196 76 CONECT 197 77 CONECT 198 77 CONECT 199 81 CONECT 200 82 CONECT 201 82 CONECT 202 85 CONECT 203 86 CONECT 204 89 CONECT 205 90 CONECT 206 90 CONECT 207 91 CONECT 208 91 CONECT 209 93 CONECT 210 93 CONECT 211 95 CONECT 212 98 CONECT 213 99 CONECT 214 99 CONECT 215 102 CONECT 216 103 CONECT 217 106 CONECT 218 107 CONECT 219 107 CONECT 220 109 CONECT 221 110 CONECT 222 112 CONECT 223 113 CONECT 224 114 CONECT 225 115 CONECT 226 118 CONECT 227 118 CONECT 228 119 MASTER 0 0 0 0 0 0 0 0 228 0 468 0 END SMILES for NP0008898 (Anacyclamide A15)[H]OC(=O)C([H])([H])[C@]1([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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(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@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0008898 (Anacyclamide A15)InChI=1S/C79H107N19O23/c1-5-41(2)65-76(118)83-39-62(104)88-52(32-45-18-22-48(100)23-19-45)71(113)91-55(35-63(105)106)72(114)89-51(26-27-60(81)102)69(111)94-57(36-64(107)108)79(121)98-30-12-17-59(98)75(117)96-66(43(4)99)77(119)84-38-61(103)87-50(15-9-10-28-80)68(110)93-56(33-46-20-24-49(101)25-21-46)78(120)97-29-11-16-58(97)74(116)92-54(34-47-37-82-40-85-47)70(112)86-42(3)67(109)90-53(73(115)95-65)31-44-13-7-6-8-14-44/h6-8,13-14,18-25,37,40-43,50-59,65-66,99-101H,5,9-12,15-17,26-36,38-39,80H2,1-4H3,(H2,81,102)(H,82,85)(H,83,118)(H,84,119)(H,86,112)(H,87,103)(H,88,104)(H,89,114)(H,90,109)(H,91,113)(H,92,116)(H,93,110)(H,94,111)(H,95,115)(H,96,117)(H,105,106)(H,107,108)/t41-,42-,43+,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,65-,66-/m0/s1 3D Structure for NP0008898 (Anacyclamide A15) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H107N19O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1690.8350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1689.77872 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,12S,15S,21S,24S,27S,30S,36S,39S,42S,45R,48S)-6-(4-aminobutyl)-39-benzyl-36-[(2S)-butan-2-yl]-24-(2-carbamoylethyl)-27-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-3,30-bis[(4-hydroxyphenyl)methyl]-45-[(1H-imidazol-5-yl)methyl]-42-methyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-1,4,7,10,13,19,22,25,28,31,34,37,40,43,46-pentadecaazatricyclo[46.3.0.0^{15,19}]henpentacontan-21-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6S,12S,15S,21S,24S,27S,30S,36S,39S,42S,45R,48S)-6-(4-aminobutyl)-39-benzyl-36-[(2S)-butan-2-yl]-24-(2-carbamoylethyl)-27-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-3,30-bis[(4-hydroxyphenyl)methyl]-45-(3H-imidazol-4-ylmethyl)-42-methyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-1,4,7,10,13,19,22,25,28,31,34,37,40,43,46-pentadecaazatricyclo[46.3.0.0^{15,19}]henpentacontan-21-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)[C@@H](CC2=CN=CN2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC1=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H107N19O23/c1-5-41(2)65-76(118)83-39-62(104)88-52(32-45-18-22-48(100)23-19-45)71(113)91-55(35-63(105)106)72(114)89-51(26-27-60(81)102)69(111)94-57(36-64(107)108)79(121)98-30-12-17-59(98)75(117)96-66(43(4)99)77(119)84-38-61(103)87-50(15-9-10-28-80)68(110)93-56(33-46-20-24-49(101)25-21-46)78(120)97-29-11-16-58(97)74(116)92-54(34-47-37-82-40-85-47)70(112)86-42(3)67(109)90-53(73(115)95-65)31-44-13-7-6-8-14-44/h6-8,13-14,18-25,37,40-43,50-59,65-66,99-101H,5,9-12,15-17,26-36,38-39,80H2,1-4H3,(H2,81,102)(H,82,85)(H,83,118)(H,84,119)(H,86,112)(H,87,103)(H,88,104)(H,89,114)(H,90,109)(H,91,113)(H,92,116)(H,93,110)(H,94,111)(H,95,115)(H,96,117)(H,105,106)(H,107,108)/t41-,42-,43+,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,65-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UEQHWHLUDMRVAA-OOJKBKLASA-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 | NPA028842 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684859 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
