Showing NP-Card for Actinoidin A2 (NP0021160)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:27:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021160 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actinoidin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actinoidin A2 is found in Nocardia and Nocardia sp. SK&F-AAJ-193. Actinoidin A2 was first documented in 1987 (PMID: 3570965). Based on a literature review very few articles have been published on Actinoidin A2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021160 (Actinoidin A2)
Mrv1652307042107573D
219232 0 0 0 0 999 V2000
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16140 1 0 0 0 0
19141 1 0 0 0 0
21142 1 0 0 0 0
25143 1 1 0 0 0
27144 1 6 0 0 0
28145 1 0 0 0 0
28146 1 0 0 0 0
29147 1 0 0 0 0
30148 1 6 0 0 0
31149 1 0 0 0 0
32150 1 6 0 0 0
33151 1 0 0 0 0
34152 1 6 0 0 0
36153 1 6 0 0 0
38154 1 1 0 0 0
39155 1 0 0 0 0
39156 1 0 0 0 0
39157 1 0 0 0 0
40158 1 6 0 0 0
41159 1 0 0 0 0
42160 1 1 0 0 0
43161 1 0 0 0 0
44162 1 6 0 0 0
45163 1 0 0 0 0
48164 1 0 0 0 0
49165 1 0 0 0 0
51166 1 0 0 0 0
52167 1 0 0 0 0
53168 1 1 0 0 0
54169 1 0 0 0 0
55170 1 1 0 0 0
56171 1 0 0 0 0
59172 1 1 0 0 0
60173 1 0 0 0 0
60174 1 0 0 0 0
62175 1 0 0 0 0
63176 1 0 0 0 0
65177 1 0 0 0 0
66178 1 0 0 0 0
67179 1 0 0 0 0
70180 1 0 0 0 0
71181 1 1 0 0 0
72182 1 0 0 0 0
72183 1 0 0 0 0
74184 1 0 0 0 0
75185 1 0 0 0 0
76186 1 0 0 0 0
77187 1 0 0 0 0
78188 1 0 0 0 0
81189 1 0 0 0 0
82190 1 1 0 0 0
85191 1 0 0 0 0
86192 1 1 0 0 0
89193 1 0 0 0 0
90194 1 1 0 0 0
93195 1 0 0 0 0
94196 1 6 0 0 0
97197 1 0 0 0 0
99198 1 0 0 0 0
101199 1 0 0 0 0
102200 1 0 0 0 0
105201 1 1 0 0 0
107202 1 6 0 0 0
108203 1 0 0 0 0
108204 1 0 0 0 0
109205 1 0 0 0 0
110206 1 1 0 0 0
111207 1 0 0 0 0
112208 1 1 0 0 0
113209 1 0 0 0 0
114210 1 6 0 0 0
115211 1 0 0 0 0
118212 1 0 0 0 0
120213 1 0 0 0 0
121214 1 0 0 0 0
123215 1 0 0 0 0
125216 1 1 0 0 0
126217 1 0 0 0 0
126218 1 0 0 0 0
126219 1 0 0 0 0
M END
3D MOL for NP0021160 (Actinoidin A2)
RDKit 3D
219232 0 0 0 0 0 0 0 0999 V2000
-6.9654 -7.0378 -6.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8526 -2.5493 -4.7569 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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1.4386 -0.1264 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 1.1250 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 1.2273 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 0.1407 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -1.0874 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 -2.1758 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5157 -3.4666 2.4228 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2049 -3.9326 3.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2243 -2.9015 4.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8188 -4.4795 0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9341 -8.3605 4.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3112 -8.4043 2.6939 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6159 -9.7507 2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 -7.8279 1.4025 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7358 -8.6012 0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7619 0.1488 1.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 1.2952 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9058 1.2562 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 2.4443 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2489 3.5877 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 3.6231 2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2351 2.4111 2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0336 4.8575 1.8171 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4035 4.8143 1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5643 5.7085 0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7933 6.3294 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9233 7.7102 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0021 8.4996 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2165 8.3119 -0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2218 7.2519 -0.6244 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0502 9.0159 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0097 8.3486 -3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8795 9.0131 -4.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7818 10.3812 -4.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6458 11.0750 -5.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.9501 10.4088 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9308 4.9117 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 3.9689 -0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6632 4.9998 -1.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 4.4827 -0.6973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3668 5.6413 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7699 6.5837 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 7.6980 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 8.6377 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 8.4775 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 7.3649 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 6.4420 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 3.6530 -1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9432 1.2746 2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
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72183 1 0
74184 1 0
75185 1 0
76186 1 0
77187 1 0
78188 1 0
81189 1 0
82190 1 1
85191 1 0
86192 1 1
89193 1 0
90194 1 1
93195 1 0
94196 1 6
97197 1 0
99198 1 0
101199 1 0
102200 1 0
105201 1 1
107202 1 6
108203 1 0
108204 1 0
109205 1 0
110206 1 1
111207 1 0
112208 1 1
113209 1 0
114210 1 6
115211 1 0
118212 1 0
120213 1 0
121214 1 0
123215 1 0
125216 1 1
126217 1 0
126218 1 0
126219 1 0
M END
3D SDF for NP0021160 (Actinoidin A2)
Mrv1652307042107573D
219232 0 0 0 0 999 V2000
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5.9058 1.2562 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 2.4443 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2489 3.5877 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4035 4.8143 1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5643 5.7085 0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.2218 7.2519 -0.6244 N 0 0 1 0 0 0 0 0 0 0 0 0
9.0502 9.0159 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8795 9.0131 -4.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7818 10.3812 -4.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6458 11.0750 -5.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.7371 3.9689 -0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3668 5.6413 -0.4928 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7699 6.5837 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 7.6980 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
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60174 1 0 0 0 0
62175 1 0 0 0 0
63176 1 0 0 0 0
65177 1 0 0 0 0
66178 1 0 0 0 0
67179 1 0 0 0 0
70180 1 0 0 0 0
71181 1 1 0 0 0
72182 1 0 0 0 0
72183 1 0 0 0 0
74184 1 0 0 0 0
75185 1 0 0 0 0
76186 1 0 0 0 0
77187 1 0 0 0 0
78188 1 0 0 0 0
81189 1 0 0 0 0
82190 1 1 0 0 0
85191 1 0 0 0 0
86192 1 1 0 0 0
89193 1 0 0 0 0
90194 1 1 0 0 0
93195 1 0 0 0 0
94196 1 6 0 0 0
97197 1 0 0 0 0
99198 1 0 0 0 0
101199 1 0 0 0 0
102200 1 0 0 0 0
105201 1 1 0 0 0
107202 1 6 0 0 0
108203 1 0 0 0 0
108204 1 0 0 0 0
109205 1 0 0 0 0
110206 1 1 0 0 0
111207 1 0 0 0 0
112208 1 1 0 0 0
113209 1 0 0 0 0
114210 1 6 0 0 0
115211 1 0 0 0 0
118212 1 0 0 0 0
120213 1 0 0 0 0
121214 1 0 0 0 0
123215 1 0 0 0 0
125216 1 1 0 0 0
126217 1 0 0 0 0
126218 1 0 0 0 0
126219 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021160
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(N([H])[H])C2([H])[H])=C([H])C3=C5[H])C([H])=C4[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C84H93ClN8O33/c1-31-62(99)66(103)69(106)82(118-31)126-74-68(105)65(102)53(30-95)123-84(74)125-73-50-24-38-25-51(73)120-48-20-14-37(23-44(48)85)72(124-54-28-45(86)71(116-3)32(2)117-54)61-80(113)91-59(81(114)115)43-26-40(97)27-49(121-83-70(107)67(104)64(101)52(29-94)122-83)55(43)42-22-36(13-19-47(42)98)57(77(110)93-61)90-78(111)58(38)89-75(108)46(21-33-7-5-4-6-8-33)88-79(112)60(63(100)35-11-17-41(119-50)18-12-35)92-76(109)56(87)34-9-15-39(96)16-10-34/h4-20,22-27,31-32,45-46,52-54,56-72,74,82-84,94-107H,21,28-30,86-87H2,1-3H3,(H,88,112)(H,89,108)(H,90,111)(H,91,113)(H,92,109)(H,93,110)(H,114,115)/t31-,32+,45+,46+,52-,53+,54-,56+,57+,58-,59+,60-,61-,62+,63-,64-,65-,66-,67+,68+,69-,70+,71+,72+,74-,82+,83+,84+/m1/s1
> <INCHI_KEY>
GLOPOTSIJYIVFQ-PJXXSDKKSA-N
> <FORMULA>
C84H93ClN8O33
> <MOLECULAR_WEIGHT>
1778.14
> <EXACT_MASS>
1776.5533552
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
176.4711090077102
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,18R,19R,22S,25R,28S,40S)-19-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-{[(2S,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-48-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
0.80
> <JCHEM_LOGP>
-4.35589082729543
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.629067299758836
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9661615213244823
> <JCHEM_PKA_STRONGEST_BASIC>
9.837837129569378
> <JCHEM_POLAR_SURFACE_AREA>
648.6899999999999
> <JCHEM_REFRACTIVITY>
425.0888
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,18R,19R,22S,25R,28S,40S)-19-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-{[(2S,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-48-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021160 (Actinoidin A2)
RDKit 3D
219232 0 0 0 0 0 0 0 0999 V2000
-6.9654 -7.0378 -6.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6465 -7.7200 -5.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9248 -6.8714 -4.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5480 -7.4283 -4.5357 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5505 -6.7478 -5.3421 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 -7.2645 -3.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 -5.9528 -2.6154 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9921 -4.8623 -3.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4677 -4.0111 -2.2534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9273 -3.8941 -2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 -3.9554 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0606 -3.5186 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 -3.0570 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 -3.0111 -3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8526 -2.5493 -4.7569 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1903 -3.4434 -3.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 -2.5524 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 -1.2190 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 -0.1264 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 1.1250 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 1.2273 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 0.1407 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -1.0874 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 -2.1758 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -3.1152 1.5256 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2318 -3.0811 2.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5157 -3.4666 2.4228 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2049 -3.9326 3.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2243 -2.9015 4.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8222 -4.3677 1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9736 -5.6680 1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -4.4795 0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8846 -3.3859 -0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 -4.4830 0.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3168 -5.5037 1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3305 -6.4014 1.5215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3294 -6.3699 2.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7057 -6.8156 3.7294 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5951 -5.8513 4.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 -8.2167 3.7507 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9341 -8.3605 4.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3112 -8.4043 2.6939 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6159 -9.7507 2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 -7.8279 1.4025 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7358 -8.6012 0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7619 0.1488 1.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 1.2952 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9058 1.2562 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 2.4443 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2489 3.5877 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 3.6231 2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2351 2.4111 2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0336 4.8575 1.8171 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4035 4.8143 1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5643 5.7085 0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7933 6.3294 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9233 7.7102 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0021 8.4996 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2165 8.3119 -0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2218 7.2519 -0.6244 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0502 9.0159 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0097 8.3486 -3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8795 9.0131 -4.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7818 10.3812 -4.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6458 11.0750 -5.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8204 11.0555 -3.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9501 10.4088 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9308 4.9117 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 3.9689 -0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6632 4.9998 -1.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 4.4827 -0.6973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3668 5.6413 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7699 6.5837 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 7.6980 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 8.6377 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 8.4775 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 7.3649 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 6.4420 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 3.6530 -1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 3.3178 -2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 3.2267 -2.1841 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 2.3147 -1.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5857 2.0785 -2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 2.5858 -3.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 1.4677 -1.9878 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 0.2109 -1.6263 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4486 -0.6555 -2.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -0.3245 -3.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 -1.6740 -3.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0138 -2.5520 -2.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4680 -2.6191 -2.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5470 -3.1038 -3.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6569 -2.3380 -1.9425 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7403 -1.4385 -1.8964 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9049 -0.4727 -3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0838 -0.5833 -3.9814 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8681 0.4805 -3.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0828 -0.7322 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4397 -0.6842 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9484 -0.0102 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3273 0.0269 0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0701 0.6382 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7140 0.6075 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9432 1.2746 2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 1.9181 3.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7478 2.8627 3.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2103 4.1583 3.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0500 5.0226 2.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1229 5.0428 3.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8577 4.7048 4.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9078 5.5089 3.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4389 3.4984 5.0755 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4378 2.8909 5.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9434 2.4850 4.0655 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6293 1.4935 4.7763 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1897 -0.0995 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6944 -0.1206 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8122 0.2320 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4444 0.0898 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0008 -0.3993 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 -0.7541 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2037 -0.6160 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 -1.0362 2.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 -5.7757 -2.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7137 -6.6566 -3.5054 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0448 -5.9770 -3.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5774 -6.1531 -6.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0384 -6.7580 -7.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5802 -7.7614 -7.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 -5.8454 -5.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4735 -8.5140 -4.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -6.7082 -4.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -5.7309 -5.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 -7.2520 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4831 -5.8911 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 -4.3709 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6104 -4.3061 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 -3.7041 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 -3.3473 -4.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 -0.2220 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 2.1529 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 -3.0046 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0576 -2.5015 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 -4.7700 4.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2878 -4.1374 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9594 -3.1020 5.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8120 -4.1590 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8483 -5.7453 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 -5.3609 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6267 -3.3888 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 -4.5457 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -6.1260 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 -6.8816 4.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -5.7432 5.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 -4.8746 3.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 -6.2706 4.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5056 -8.9835 3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -9.2813 5.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 -7.9035 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 -9.9914 3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -7.8950 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 -9.5453 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4680 0.4128 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6896 2.1795 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 4.4054 3.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2785 2.6032 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9498 5.5645 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7806 5.6945 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9470 6.5368 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5789 5.7029 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5685 9.0277 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1396 7.6438 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3493 6.7473 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0821 7.2858 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8426 8.4781 -5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5786 12.0781 -5.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7370 12.1356 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9805 10.9269 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6108 5.5550 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 3.9432 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1929 6.1230 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 5.2114 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 7.8796 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 9.5237 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9245 9.1996 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6727 7.2698 3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021160 (Actinoidin A2)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.965 -7.038 -6.736 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.646 -7.720 -5.580 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.925 -6.871 -4.758 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.548 -7.428 -4.536 0.00 0.00 C+0 HETATM 5 N UNK 0 -3.551 -6.748 -5.342 0.00 0.00 N+0 HETATM 6 C UNK 0 -4.170 -7.264 -3.091 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.674 -5.953 -2.615 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.992 -4.862 -3.157 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.468 -4.011 -2.253 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.927 -3.894 -2.138 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.304 -3.955 -0.918 0.00 0.00 C+0 HETATM 12 C UNK 0 0.061 -3.519 -0.858 0.00 0.00 C+0 HETATM 13 C UNK 0 0.748 -3.057 -1.924 0.00 0.00 C+0 HETATM 14 C UNK 0 0.174 -3.011 -3.138 0.00 0.00 C+0 HETATM 15 Cl UNK 0 0.853 -2.549 -4.757 0.00 0.00 Cl+0 HETATM 16 C UNK 0 -1.190 -3.443 -3.214 0.00 0.00 C+0 HETATM 17 O UNK 0 2.131 -2.552 -1.666 0.00 0.00 O+0 HETATM 18 C UNK 0 2.142 -1.219 -1.058 0.00 0.00 C+0 HETATM 19 C UNK 0 1.439 -0.126 -1.529 0.00 0.00 C+0 HETATM 20 C UNK 0 1.416 1.125 -0.887 0.00 0.00 C+0 HETATM 21 C UNK 0 2.175 1.227 0.289 0.00 0.00 C+0 HETATM 22 C UNK 0 2.893 0.141 0.728 0.00 0.00 C+0 HETATM 23 C UNK 0 2.896 -1.087 0.089 0.00 0.00 C+0 HETATM 24 O UNK 0 3.644 -2.176 0.587 0.00 0.00 O+0 HETATM 25 C UNK 0 3.383 -3.115 1.526 0.00 0.00 C+0 HETATM 26 O UNK 0 4.232 -3.081 2.636 0.00 0.00 O+0 HETATM 27 C UNK 0 5.516 -3.467 2.423 0.00 0.00 C+0 HETATM 28 C UNK 0 6.205 -3.933 3.712 0.00 0.00 C+0 HETATM 29 O UNK 0 6.224 -2.902 4.658 0.00 0.00 O+0 HETATM 30 C UNK 0 5.822 -4.368 1.285 0.00 0.00 C+0 HETATM 31 O UNK 0 5.974 -5.668 1.830 0.00 0.00 O+0 HETATM 32 C UNK 0 4.819 -4.479 0.205 0.00 0.00 C+0 HETATM 33 O UNK 0 4.885 -3.386 -0.640 0.00 0.00 O+0 HETATM 34 C UNK 0 3.448 -4.483 0.858 0.00 0.00 C+0 HETATM 35 O UNK 0 3.317 -5.504 1.767 0.00 0.00 O+0 HETATM 36 C UNK 0 2.330 -6.401 1.522 0.00 0.00 C+0 HETATM 37 O UNK 0 1.329 -6.370 2.490 0.00 0.00 O+0 HETATM 38 C UNK 0 1.706 -6.816 3.729 0.00 0.00 C+0 HETATM 39 C UNK 0 2.595 -5.851 4.458 0.00 0.00 C+0 HETATM 40 C UNK 0 2.280 -8.217 3.751 0.00 0.00 C+0 HETATM 41 O UNK 0 2.934 -8.361 4.998 0.00 0.00 O+0 HETATM 42 C UNK 0 3.311 -8.404 2.694 0.00 0.00 C+0 HETATM 43 O UNK 0 3.616 -9.751 2.501 0.00 0.00 O+0 HETATM 44 C UNK 0 2.811 -7.828 1.403 0.00 0.00 C+0 HETATM 45 O UNK 0 1.736 -8.601 0.981 0.00 0.00 O+0 HETATM 46 O UNK 0 3.762 0.149 1.893 0.00 0.00 O+0 HETATM 47 C UNK 0 4.709 1.295 1.903 0.00 0.00 C+0 HETATM 48 C UNK 0 5.906 1.256 1.350 0.00 0.00 C+0 HETATM 49 C UNK 0 6.723 2.444 1.361 0.00 0.00 C+0 HETATM 50 C UNK 0 6.249 3.588 1.946 0.00 0.00 C+0 HETATM 51 C UNK 0 5.004 3.623 2.537 0.00 0.00 C+0 HETATM 52 C UNK 0 4.235 2.411 2.494 0.00 0.00 C+0 HETATM 53 C UNK 0 7.034 4.857 1.817 0.00 0.00 C+0 HETATM 54 O UNK 0 8.403 4.814 1.749 0.00 0.00 O+0 HETATM 55 C UNK 0 6.564 5.708 0.607 0.00 0.00 C+0 HETATM 56 N UNK 0 7.793 6.329 0.102 0.00 0.00 N+0 HETATM 57 C UNK 0 7.923 7.710 -0.032 0.00 0.00 C+0 HETATM 58 O UNK 0 7.002 8.500 0.240 0.00 0.00 O+0 HETATM 59 C UNK 0 9.216 8.312 -0.509 0.00 0.00 C+0 HETATM 60 N UNK 0 10.222 7.252 -0.624 0.00 0.00 N+0 HETATM 61 C UNK 0 9.050 9.016 -1.782 0.00 0.00 C+0 HETATM 62 C UNK 0 9.010 8.349 -3.004 0.00 0.00 C+0 HETATM 63 C UNK 0 8.880 9.013 -4.195 0.00 0.00 C+0 HETATM 64 C UNK 0 8.782 10.381 -4.250 0.00 0.00 C+0 HETATM 65 O UNK 0 8.646 11.075 -5.445 0.00 0.00 O+0 HETATM 66 C UNK 0 8.820 11.056 -3.047 0.00 0.00 C+0 HETATM 67 C UNK 0 8.950 10.409 -1.841 0.00 0.00 C+0 HETATM 68 C UNK 0 5.931 4.912 -0.459 0.00 0.00 C+0 HETATM 69 O UNK 0 6.737 3.969 -0.899 0.00 0.00 O+0 HETATM 70 N UNK 0 4.663 5.000 -1.048 0.00 0.00 N+0 HETATM 71 C UNK 0 3.359 4.483 -0.697 0.00 0.00 C+0 HETATM 72 C UNK 0 2.367 5.641 -0.493 0.00 0.00 C+0 HETATM 73 C UNK 0 2.770 6.584 0.553 0.00 0.00 C+0 HETATM 74 C UNK 0 3.489 7.698 0.161 0.00 0.00 C+0 HETATM 75 C UNK 0 3.902 8.638 1.101 0.00 0.00 C+0 HETATM 76 C UNK 0 3.606 8.477 2.450 0.00 0.00 C+0 HETATM 77 C UNK 0 2.892 7.365 2.837 0.00 0.00 C+0 HETATM 78 C UNK 0 2.487 6.442 1.889 0.00 0.00 C+0 HETATM 79 C UNK 0 2.860 3.653 -1.859 0.00 0.00 C+0 HETATM 80 O UNK 0 3.845 3.318 -2.652 0.00 0.00 O+0 HETATM 81 N UNK 0 1.587 3.227 -2.184 0.00 0.00 N+0 HETATM 82 C UNK 0 0.662 2.315 -1.461 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.586 2.079 -2.207 0.00 0.00 C+0 HETATM 84 O UNK 0 -0.519 2.586 -3.421 0.00 0.00 O+0 HETATM 85 N UNK 0 -1.800 1.468 -1.988 0.00 0.00 N+0 HETATM 86 C UNK 0 -2.333 0.211 -1.626 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.449 -0.656 -2.848 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.522 -0.325 -3.707 0.00 0.00 O+0 HETATM 89 N UNK 0 -3.338 -1.674 -3.165 0.00 0.00 N+0 HETATM 90 C UNK 0 -4.014 -2.552 -2.272 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.468 -2.619 -2.561 0.00 0.00 C+0 HETATM 92 O UNK 0 -5.547 -3.104 -3.793 0.00 0.00 O+0 HETATM 93 N UNK 0 -6.657 -2.338 -1.942 0.00 0.00 N+0 HETATM 94 C UNK 0 -7.740 -1.438 -1.896 0.00 0.00 C+0 HETATM 95 C UNK 0 -7.905 -0.473 -3.035 0.00 0.00 C+0 HETATM 96 O UNK 0 -7.084 -0.583 -3.981 0.00 0.00 O+0 HETATM 97 O UNK 0 -8.868 0.481 -3.072 0.00 0.00 O+0 HETATM 98 C UNK 0 -8.083 -0.732 -0.617 0.00 0.00 C+0 HETATM 99 C UNK 0 -9.440 -0.684 -0.363 0.00 0.00 C+0 HETATM 100 C UNK 0 -9.948 -0.010 0.714 0.00 0.00 C+0 HETATM 101 O UNK 0 -11.327 0.027 0.962 0.00 0.00 O+0 HETATM 102 C UNK 0 -9.070 0.638 1.560 0.00 0.00 C+0 HETATM 103 C UNK 0 -7.714 0.608 1.330 0.00 0.00 C+0 HETATM 104 O UNK 0 -6.943 1.275 2.191 0.00 0.00 O+0 HETATM 105 C UNK 0 -6.757 1.918 3.321 0.00 0.00 C+0 HETATM 106 O UNK 0 -5.748 2.863 3.326 0.00 0.00 O+0 HETATM 107 C UNK 0 -6.210 4.158 3.053 0.00 0.00 C+0 HETATM 108 C UNK 0 -5.050 5.023 2.696 0.00 0.00 C+0 HETATM 109 O UNK 0 -4.123 5.043 3.756 0.00 0.00 O+0 HETATM 110 C UNK 0 -6.858 4.705 4.328 0.00 0.00 C+0 HETATM 111 O UNK 0 -7.908 5.509 3.954 0.00 0.00 O+0 HETATM 112 C UNK 0 -7.439 3.498 5.075 0.00 0.00 C+0 HETATM 113 O UNK 0 -6.438 2.891 5.816 0.00 0.00 O+0 HETATM 114 C UNK 0 -7.943 2.485 4.066 0.00 0.00 C+0 HETATM 115 O UNK 0 -8.629 1.494 4.776 0.00 0.00 O+0 HETATM 116 C UNK 0 -7.190 -0.100 0.215 0.00 0.00 C+0 HETATM 117 C UNK 0 -5.694 -0.121 0.146 0.00 0.00 C+0 HETATM 118 C UNK 0 -4.812 0.232 -0.866 0.00 0.00 C+0 HETATM 119 C UNK 0 -3.444 0.090 -0.665 0.00 0.00 C+0 HETATM 120 C UNK 0 -3.001 -0.399 0.582 0.00 0.00 C+0 HETATM 121 C UNK 0 -3.832 -0.754 1.605 0.00 0.00 C+0 HETATM 122 C UNK 0 -5.204 -0.616 1.378 0.00 0.00 C+0 HETATM 123 O UNK 0 -5.947 -1.036 2.466 0.00 0.00 O+0 HETATM 124 O UNK 0 -6.029 -5.776 -2.713 0.00 0.00 O+0 HETATM 125 C UNK 0 -6.714 -6.657 -3.505 0.00 0.00 C+0 HETATM 126 C UNK 0 -8.045 -5.977 -3.839 0.00 0.00 C+0 HETATM 127 H UNK 0 -7.577 -6.153 -6.501 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.038 -6.758 -7.292 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.580 -7.761 -7.361 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.776 -5.845 -5.221 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.473 -8.514 -4.778 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.666 -6.708 -4.785 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.868 -5.731 -5.407 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.049 -7.252 -2.968 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.625 -8.052 -2.459 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.483 -5.891 -1.490 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.934 -4.371 -1.323 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.610 -4.306 0.106 0.00 0.00 H+0 HETATM 139 H UNK 0 0.393 -3.704 0.207 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.433 -3.347 -4.303 0.00 0.00 H+0 HETATM 141 H UNK 0 0.952 -0.222 -2.583 0.00 0.00 H+0 HETATM 142 H UNK 0 2.115 2.153 0.976 0.00 0.00 H+0 HETATM 143 H UNK 0 2.361 -3.005 1.931 0.00 0.00 H+0 HETATM 144 H UNK 0 6.058 -2.502 2.168 0.00 0.00 H+0 HETATM 145 H UNK 0 5.681 -4.770 4.194 0.00 0.00 H+0 HETATM 146 H UNK 0 7.288 -4.137 3.517 0.00 0.00 H+0 HETATM 147 H UNK 0 6.959 -3.102 5.276 0.00 0.00 H+0 HETATM 148 H UNK 0 6.812 -4.159 0.808 0.00 0.00 H+0 HETATM 149 H UNK 0 6.848 -5.745 2.297 0.00 0.00 H+0 HETATM 150 H UNK 0 4.998 -5.361 -0.420 0.00 0.00 H+0 HETATM 151 H UNK 0 5.627 -3.389 -1.264 0.00 0.00 H+0 HETATM 152 H UNK 0 2.681 -4.546 0.092 0.00 0.00 H+0 HETATM 153 H UNK 0 1.829 -6.126 0.573 0.00 0.00 H+0 HETATM 154 H UNK 0 0.753 -6.882 4.332 0.00 0.00 H+0 HETATM 155 H UNK 0 2.280 -5.743 5.516 0.00 0.00 H+0 HETATM 156 H UNK 0 2.545 -4.875 3.903 0.00 0.00 H+0 HETATM 157 H UNK 0 3.632 -6.271 4.401 0.00 0.00 H+0 HETATM 158 H UNK 0 1.506 -8.983 3.700 0.00 0.00 H+0 HETATM 159 H UNK 0 3.306 -9.281 5.062 0.00 0.00 H+0 HETATM 160 H UNK 0 4.277 -7.904 2.928 0.00 0.00 H+0 HETATM 161 H UNK 0 4.388 -9.991 3.034 0.00 0.00 H+0 HETATM 162 H UNK 0 3.585 -7.895 0.591 0.00 0.00 H+0 HETATM 163 H UNK 0 2.057 -9.545 1.044 0.00 0.00 H+0 HETATM 164 H UNK 0 6.468 0.413 0.852 0.00 0.00 H+0 HETATM 165 H UNK 0 7.690 2.180 0.842 0.00 0.00 H+0 HETATM 166 H UNK 0 4.407 4.405 3.071 0.00 0.00 H+0 HETATM 167 H UNK 0 3.279 2.603 3.060 0.00 0.00 H+0 HETATM 168 H UNK 0 6.950 5.564 2.720 0.00 0.00 H+0 HETATM 169 H UNK 0 8.781 5.694 1.890 0.00 0.00 H+0 HETATM 170 H UNK 0 5.947 6.537 0.984 0.00 0.00 H+0 HETATM 171 H UNK 0 8.579 5.703 -0.156 0.00 0.00 H+0 HETATM 172 H UNK 0 9.569 9.028 0.272 0.00 0.00 H+0 HETATM 173 H UNK 0 11.140 7.644 -0.877 0.00 0.00 H+0 HETATM 174 H UNK 0 10.349 6.747 0.281 0.00 0.00 H+0 HETATM 175 H UNK 0 9.082 7.286 -2.959 0.00 0.00 H+0 HETATM 176 H UNK 0 8.843 8.478 -5.144 0.00 0.00 H+0 HETATM 177 H UNK 0 8.579 12.078 -5.494 0.00 0.00 H+0 HETATM 178 H UNK 0 8.737 12.136 -3.070 0.00 0.00 H+0 HETATM 179 H UNK 0 8.980 10.927 -0.879 0.00 0.00 H+0 HETATM 180 H UNK 0 4.611 5.555 -1.993 0.00 0.00 H+0 HETATM 181 H UNK 0 3.339 3.943 0.243 0.00 0.00 H+0 HETATM 182 H UNK 0 2.193 6.123 -1.464 0.00 0.00 H+0 HETATM 183 H UNK 0 1.359 5.211 -0.211 0.00 0.00 H+0 HETATM 184 H UNK 0 3.761 7.880 -0.879 0.00 0.00 H+0 HETATM 185 H UNK 0 4.450 9.524 0.817 0.00 0.00 H+0 HETATM 186 H UNK 0 3.925 9.200 3.201 0.00 0.00 H+0 HETATM 187 H UNK 0 2.673 7.270 3.898 0.00 0.00 H+0 HETATM 188 H UNK 0 1.938 5.583 2.237 0.00 0.00 H+0 HETATM 189 H UNK 0 1.150 3.568 -3.109 0.00 0.00 H+0 HETATM 190 H UNK 0 0.316 3.053 -0.687 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.650 2.166 -2.141 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.430 -0.282 -1.119 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.543 -1.819 -4.167 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.672 -2.225 -1.286 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.944 -3.098 -1.189 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.663 -2.123 -2.149 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.864 0.358 -3.183 0.00 0.00 H+0 HETATM 198 H UNK 0 -10.161 -1.200 -1.036 0.00 0.00 H+0 HETATM 199 H UNK 0 -11.957 0.716 0.615 0.00 0.00 H+0 HETATM 200 H UNK 0 -9.572 1.142 2.366 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.418 1.108 4.086 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.934 4.176 2.219 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.362 6.053 2.416 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.492 4.622 1.809 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.992 5.965 4.076 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.143 5.282 4.927 0.00 0.00 H+0 HETATM 207 H UNK 0 -8.652 5.056 3.550 0.00 0.00 H+0 HETATM 208 H UNK 0 -8.198 3.846 5.769 0.00 0.00 H+0 HETATM 209 H UNK 0 -6.673 1.919 5.915 0.00 0.00 H+0 HETATM 210 H UNK 0 -8.680 3.014 3.446 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.792 1.776 5.694 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.193 0.685 -1.857 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.927 -0.521 0.789 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.449 -1.131 2.559 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.912 -1.172 2.515 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.921 -7.594 -2.958 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.518 -5.660 -2.864 0.00 0.00 H+0 HETATM 218 H UNK 0 -8.681 -6.630 -4.434 0.00 0.00 H+0 HETATM 219 H UNK 0 -7.866 -5.034 -4.385 0.00 0.00 H+0 CONECT 1 2 127 128 129 CONECT 2 1 3 CONECT 3 2 4 125 130 CONECT 4 3 5 6 131 CONECT 5 4 132 133 CONECT 6 4 7 134 135 CONECT 7 6 8 124 136 CONECT 8 7 9 CONECT 9 8 10 90 137 CONECT 10 9 11 16 CONECT 11 10 12 138 CONECT 12 11 13 139 CONECT 13 12 14 17 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 10 140 CONECT 17 13 18 CONECT 18 17 19 23 CONECT 19 18 20 141 CONECT 20 19 21 82 CONECT 21 20 22 142 CONECT 22 21 23 46 CONECT 23 22 24 18 CONECT 24 23 25 CONECT 25 24 26 34 143 CONECT 26 25 27 CONECT 27 26 28 30 144 CONECT 28 27 29 145 146 CONECT 29 28 147 CONECT 30 27 31 32 148 CONECT 31 30 149 CONECT 32 30 33 34 150 CONECT 33 32 151 CONECT 34 32 35 25 152 CONECT 35 34 36 CONECT 36 35 37 44 153 CONECT 37 36 38 CONECT 38 37 39 40 154 CONECT 39 38 155 156 157 CONECT 40 38 41 42 158 CONECT 41 40 159 CONECT 42 40 43 44 160 CONECT 43 42 161 CONECT 44 42 45 36 162 CONECT 45 44 163 CONECT 46 22 47 CONECT 47 46 48 52 CONECT 48 47 49 164 CONECT 49 48 50 165 CONECT 50 49 51 53 CONECT 51 50 52 166 CONECT 52 51 47 167 CONECT 53 50 54 55 168 CONECT 54 53 169 CONECT 55 53 56 68 170 CONECT 56 55 57 171 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 172 CONECT 60 59 173 174 CONECT 61 59 62 67 CONECT 62 61 63 175 CONECT 63 62 64 176 CONECT 64 63 65 66 CONECT 65 64 177 CONECT 66 64 67 178 CONECT 67 66 61 179 CONECT 68 55 69 70 CONECT 69 68 CONECT 70 68 71 180 CONECT 71 70 72 79 181 CONECT 72 71 73 182 183 CONECT 73 72 74 78 CONECT 74 73 75 184 CONECT 75 74 76 185 CONECT 76 75 77 186 CONECT 77 76 78 187 CONECT 78 77 73 188 CONECT 79 71 80 81 CONECT 80 79 CONECT 81 79 82 189 CONECT 82 81 83 20 190 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 191 CONECT 86 85 87 119 192 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 193 CONECT 90 89 91 9 194 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 195 CONECT 94 93 95 98 196 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 197 CONECT 98 94 99 116 CONECT 99 98 100 198 CONECT 100 99 101 102 CONECT 101 100 199 CONECT 102 100 103 200 CONECT 103 102 104 116 CONECT 104 103 105 CONECT 105 104 106 114 201 CONECT 106 105 107 CONECT 107 106 108 110 202 CONECT 108 107 109 203 204 CONECT 109 108 205 CONECT 110 107 111 112 206 CONECT 111 110 207 CONECT 112 110 113 114 208 CONECT 113 112 209 CONECT 114 112 115 105 210 CONECT 115 114 211 CONECT 116 103 117 98 CONECT 117 116 118 122 CONECT 118 117 119 212 CONECT 119 118 120 86 CONECT 120 119 121 213 CONECT 121 120 122 214 CONECT 122 121 123 117 CONECT 123 122 215 CONECT 124 7 125 CONECT 125 124 126 3 216 CONECT 126 125 217 218 219 CONECT 127 1 CONECT 128 1 CONECT 129 1 CONECT 130 3 CONECT 131 4 CONECT 132 5 CONECT 133 5 CONECT 134 6 CONECT 135 6 CONECT 136 7 CONECT 137 9 CONECT 138 11 CONECT 139 12 CONECT 140 16 CONECT 141 19 CONECT 142 21 CONECT 143 25 CONECT 144 27 CONECT 145 28 CONECT 146 28 CONECT 147 29 CONECT 148 30 CONECT 149 31 CONECT 150 32 CONECT 151 33 CONECT 152 34 CONECT 153 36 CONECT 154 38 CONECT 155 39 CONECT 156 39 CONECT 157 39 CONECT 158 40 CONECT 159 41 CONECT 160 42 CONECT 161 43 CONECT 162 44 CONECT 163 45 CONECT 164 48 CONECT 165 49 CONECT 166 51 CONECT 167 52 CONECT 168 53 CONECT 169 54 CONECT 170 55 CONECT 171 56 CONECT 172 59 CONECT 173 60 CONECT 174 60 CONECT 175 62 CONECT 176 63 CONECT 177 65 CONECT 178 66 CONECT 179 67 CONECT 180 70 CONECT 181 71 CONECT 182 72 CONECT 183 72 CONECT 184 74 CONECT 185 75 CONECT 186 76 CONECT 187 77 CONECT 188 78 CONECT 189 81 CONECT 190 82 CONECT 191 85 CONECT 192 86 CONECT 193 89 CONECT 194 90 CONECT 195 93 CONECT 196 94 CONECT 197 97 CONECT 198 99 CONECT 199 101 CONECT 200 102 CONECT 201 105 CONECT 202 107 CONECT 203 108 CONECT 204 108 CONECT 205 109 CONECT 206 110 CONECT 207 111 CONECT 208 112 CONECT 209 113 CONECT 210 114 CONECT 211 115 CONECT 212 118 CONECT 213 120 CONECT 214 121 CONECT 215 123 CONECT 216 125 CONECT 217 126 CONECT 218 126 CONECT 219 126 MASTER 0 0 0 0 0 0 0 0 219 0 464 0 END SMILES for NP0021160 (Actinoidin A2)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(N([H])[H])C2([H])[H])=C([H])C3=C5[H])C([H])=C4[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0021160 (Actinoidin A2)InChI=1S/C84H93ClN8O33/c1-31-62(99)66(103)69(106)82(118-31)126-74-68(105)65(102)53(30-95)123-84(74)125-73-50-24-38-25-51(73)120-48-20-14-37(23-44(48)85)72(124-54-28-45(86)71(116-3)32(2)117-54)61-80(113)91-59(81(114)115)43-26-40(97)27-49(121-83-70(107)67(104)64(101)52(29-94)122-83)55(43)42-22-36(13-19-47(42)98)57(77(110)93-61)90-78(111)58(38)89-75(108)46(21-33-7-5-4-6-8-33)88-79(112)60(63(100)35-11-17-41(119-50)18-12-35)92-76(109)56(87)34-9-15-39(96)16-10-34/h4-20,22-27,31-32,45-46,52-54,56-72,74,82-84,94-107H,21,28-30,86-87H2,1-3H3,(H,88,112)(H,89,108)(H,90,111)(H,91,113)(H,92,109)(H,93,110)(H,114,115)/t31-,32+,45+,46+,52-,53+,54-,56+,57+,58-,59+,60-,61-,62+,63-,64-,65-,66-,67+,68+,69-,70+,71+,72+,74-,82+,83+,84+/m1/s1 3D Structure for NP0021160 (Actinoidin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C84H93ClN8O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1778.1400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1776.55336 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,18R,19R,22S,25R,28S,40S)-19-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-{[(2S,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-48-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,18R,19R,22S,25R,28S,40S)-19-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-{[(2S,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-48-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@@H](N)C[C@@H](O[C@@H]2C3NC(=O)[C@@H](NC(=O)[C@@H]4NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](NC(=O)[C@@H](N)C5=CC=C(O)C=C5)[C@H](O)C5=CC=C(OC6=CC4=CC(OC4=C(Cl)C=C2C=C4)=C6O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C5)C2=CC(=C(O)C=C2)C2=C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O)C=C2[C@H](NC3=O)C(O)=O)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H93ClN8O33/c1-31-62(99)66(103)69(106)82(118-31)126-74-68(105)65(102)53(30-95)123-84(74)125-73-50-24-38-25-51(73)120-48-20-14-37(23-44(48)85)72(124-54-28-45(86)71(116-3)32(2)117-54)61-80(113)91-59(81(114)115)43-26-40(97)27-49(121-83-70(107)67(104)64(101)52(29-94)122-83)55(43)42-22-36(13-19-47(42)98)57(77(110)93-61)90-78(111)58(38)89-75(108)46(21-33-7-5-4-6-8-33)88-79(112)60(63(100)35-11-17-41(119-50)18-12-35)92-76(109)56(87)34-9-15-39(96)16-10-34/h4-20,22-27,31-32,45-46,52-54,56-72,74,82-84,94-107H,21,28-30,86-87H2,1-3H3,(H,88,112)(H,89,108)(H,90,111)(H,91,113)(H,92,109)(H,93,110)(H,114,115)/t31-,32+,45+,46+,52-,53+,54-,56+,57+,58-,59+,60-,61?,62+,63-,64-,65-,66-,67+,68+,69-,70+,71+,72+,74-,82+,83+,84+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GLOPOTSIJYIVFQ-PJXXSDKKSA-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 | NPA020828 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017844 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443000 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588996 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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