Showing NP-Card for Acarviostatin III23 (NP0011607)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:14:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011607 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acarviostatin III23 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acarviostatin III23 is found in Streptomyces coelicoflavus and Streptomyces coelicoflavus ZG0656. Based on a literature review very few articles have been published on Acarviostatin III23. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011607 (Acarviostatin III23)
Mrv1652307012121553D
297310 0 0 0 0 999 V2000
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M END
3D MOL for NP0011607 (Acarviostatin III23)
RDKit 3D
297310 0 0 0 0 0 0 0 0999 V2000
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0.9690 7.1199 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 6.8784 2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 9.8591 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 11.2238 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4838 11.4452 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 9.2019 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5663 9.7511 -4.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5969 2.9524 -7.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 1.0473 -7.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 0.7908 -8.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
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151296 1 6
152297 1 0
M END
3D SDF for NP0011607 (Acarviostatin III23)
Mrv1652307012121553D
297310 0 0 0 0 999 V2000
6.1758 -4.1043 -3.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -3.2423 -4.7500 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9679 -3.8032 -4.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -3.6799 -3.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3830 -4.3664 -3.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 -5.3739 -2.1227 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8603 -6.7152 -2.5014 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3363 -7.1495 -3.8974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0376 -6.1802 -4.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -7.7021 -1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -7.4725 -0.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3481 -7.6315 -0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1359 -8.5293 0.7099 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0011 -9.6397 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 -10.2548 -1.1454 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5037 -9.2876 -2.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 -10.0716 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -9.5117 2.0487 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7355 -8.6678 1.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9472 -9.2143 1.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6817 -9.7838 2.4470 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3890 -1.2089 5.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5699 -0.6461 6.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8435 -1.1960 5.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2338 -0.7147 4.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 0.6761 6.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 1.4870 5.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6342 2.0562 5.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 3.3073 6.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6633 3.4064 7.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8380 2.1799 8.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0786 2.2421 8.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1377 4.3013 5.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2214 4.5605 4.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6495 0.8799 4.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6799 1.6666 3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -0.4824 4.2207 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5283 -1.2451 3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 -1.9257 7.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.8370 -5.4295 6.4375 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0974 -8.5333 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 -8.7295 2.6945 C 0 0 2 0 0 0 0 0 0 0 0 0
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44193 1 0 0 0 0
46194 1 6 0 0 0
48195 1 1 0 0 0
49196 1 6 0 0 0
50197 1 0 0 0 0
50198 1 0 0 0 0
51199 1 0 0 0 0
53200 1 6 0 0 0
54201 1 0 0 0 0
55202 1 1 0 0 0
56203 1 0 0 0 0
57204 1 6 0 0 0
58205 1 0 0 0 0
59206 1 6 0 0 0
60207 1 0 0 0 0
61208 1 6 0 0 0
62209 1 0 0 0 0
63210 1 6 0 0 0
64211 1 0 0 0 0
65212 1 1 0 0 0
66213 1 0 0 0 0
67214 1 1 0 0 0
68215 1 0 0 0 0
69216 1 1 0 0 0
70217 1 0 0 0 0
72218 1 6 0 0 0
73219 1 0 0 0 0
73220 1 0 0 0 0
73221 1 0 0 0 0
74222 1 1 0 0 0
75223 1 0 0 0 0
76224 1 6 0 0 0
77225 1 0 0 0 0
78226 1 6 0 0 0
79227 1 0 0 0 0
80228 1 6 0 0 0
81229 1 0 0 0 0
82230 1 1 0 0 0
83231 1 0 0 0 0
84232 1 1 0 0 0
85233 1 0 0 0 0
86234 1 1 0 0 0
87235 1 0 0 0 0
88236 1 1 0 0 0
89237 1 0 0 0 0
91238 1 0 0 0 0
91239 1 0 0 0 0
92240 1 0 0 0 0
93241 1 1 0 0 0
95242 1 6 0 0 0
97243 1 1 0 0 0
98244 1 0 0 0 0
98245 1 0 0 0 0
99246 1 0 0 0 0
100247 1 6 0 0 0
102248 1 6 0 0 0
104249 1 1 0 0 0
105250 1 0 0 0 0
105251 1 0 0 0 0
105252 1 0 0 0 0
106253 1 1 0 0 0
107254 1 0 0 0 0
108255 1 6 0 0 0
109256 1 0 0 0 0
111257 1 0 0 0 0
111258 1 0 0 0 0
112259 1 0 0 0 0
113260 1 6 0 0 0
115261 1 6 0 0 0
117262 1 1 0 0 0
118263 1 0 0 0 0
118264 1 0 0 0 0
119265 1 0 0 0 0
120266 1 6 0 0 0
122267 1 6 0 0 0
124268 1 1 0 0 0
125269 1 0 0 0 0
125270 1 0 0 0 0
126271 1 0 0 0 0
127272 1 6 0 0 0
128273 1 0 0 0 0
129274 1 1 0 0 0
130275 1 0 0 0 0
131276 1 6 0 0 0
132277 1 0 0 0 0
133278 1 1 0 0 0
134279 1 0 0 0 0
135280 1 1 0 0 0
136281 1 0 0 0 0
137282 1 1 0 0 0
138283 1 0 0 0 0
139284 1 1 0 0 0
140285 1 0 0 0 0
141286 1 1 0 0 0
142287 1 0 0 0 0
143288 1 6 0 0 0
144289 1 0 0 0 0
145290 1 1 0 0 0
146291 1 0 0 0 0
147292 1 6 0 0 0
148293 1 0 0 0 0
149294 1 6 0 0 0
150295 1 0 0 0 0
151296 1 6 0 0 0
152297 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011607
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])O[C@]9([H])C([H])([H])O[H])O[C@]8([H])C([H])([H])O[H])O[C@]7([H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[C@@]3([H])C([H])=C(C([H])([H])O[H])[C@@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C87H145N3O62/c1-18-35(88-24-4-21(7-91)67(46(110)38(24)102)143-82-61(125)50(114)72(30(13-97)137-82)147-79-58(122)43(107)36(19(2)133-79)89-26-6-23(9-93)69(48(112)40(26)104)145-84-63(127)52(116)74(32(15-99)139-84)150-81-60(124)45(109)41(105)27(10-94)136-81)42(106)57(121)78(132-18)146-71-29(12-96)138-83(62(126)51(71)115)144-68-22(8-92)5-25(39(103)47(68)111)90-37-20(3)134-80(59(123)44(37)108)148-73-31(14-98)140-86(64(128)53(73)117)151-76-34(17-101)142-87(66(130)55(76)119)152-75-33(16-100)141-85(65(129)54(75)118)149-70-28(11-95)135-77(131)56(120)49(70)113/h4-6,18-20,24-131H,7-17H2,1-3H3/t18-,19-,20-,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m1/s1
> <INCHI_KEY>
SMCNSIWTHXFVMF-QOXOOGCSSA-N
> <FORMULA>
C87H145N3O62
> <MOLECULAR_WEIGHT>
2225.076
> <EXACT_MASS>
2223.828558121
> <JCHEM_ACCEPTOR_COUNT>
65
> <JCHEM_ATOM_COUNT>
297
> <JCHEM_AVERAGE_POLARIZABILITY>
210.3659902987086
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
44
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
> <JCHEM_LOGP>
-24.061940716666662
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
11.852892684243534
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21317029711197
> <JCHEM_PKA_STRONGEST_BASIC>
7.808616445336136
> <JCHEM_POLAR_SURFACE_AREA>
1059.3500000000006
> <JCHEM_REFRACTIVITY>
470.6135999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011607 (Acarviostatin III23)
RDKit 3D
297310 0 0 0 0 0 0 0 0999 V2000
6.1758 -4.1043 -3.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -3.2423 -4.7500 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9679 -3.8032 -4.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -3.6799 -3.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3830 -4.3664 -3.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 -5.3739 -2.1227 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8603 -6.7152 -2.5014 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3363 -7.1495 -3.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 -6.1802 -4.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -7.7021 -1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -7.4725 -0.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3481 -7.6315 -0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1359 -8.5293 0.7099 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0011 -9.6397 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 -10.2548 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 -9.2876 -2.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 -10.0716 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -9.5117 2.0487 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7355 -8.6678 1.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9472 -9.2143 1.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6817 -9.7838 2.4470 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4493 -10.8868 2.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6619 -8.7066 2.9591 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7221 -8.9535 4.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2813 -7.3336 2.7689 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3667 -6.9001 3.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4657 -5.5575 4.0380 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1081 -4.9707 3.7681 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0777 -3.5077 3.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 -3.0936 3.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 -5.4258 4.7079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5205 -4.9682 5.9970 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4478 -5.3092 6.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6104 -4.2435 6.9386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1473 -4.4085 6.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4943 -4.9141 5.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 -5.0283 5.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 -3.1348 7.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 -2.1407 6.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3587 -0.9922 6.5299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 -1.2089 5.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5699 -0.6461 6.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8435 -1.1960 5.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2338 -0.7147 4.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 0.6761 6.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 1.4870 5.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6342 2.0562 5.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 3.3073 6.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6633 3.4064 7.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8380 2.1799 8.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 2.2421 8.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7968 4.6077 7.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 5.4828 6.8722 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6238 6.6946 7.3963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 5.6159 5.9117 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4283 6.6037 4.9426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 4.3013 5.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2214 4.5605 4.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6495 0.8799 4.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6799 1.6666 3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -0.4824 4.2207 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5283 -1.2451 3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 -1.9257 7.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3506 -1.0196 8.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -3.2979 8.1431 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2041 -3.3878 8.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8370 -5.4295 6.4375 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7998 -6.7555 6.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 -5.2515 5.4196 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3877 -3.9231 5.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 -7.0062 1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7653 -8.0928 0.6315 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0974 -8.5333 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 -8.7295 2.6945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9073 -8.0087 3.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 -7.7585 1.6248 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6360 -6.6014 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 -6.1371 0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0900 -5.7465 1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 -5.0411 -0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1076 -3.8515 -0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2774 -2.1709 -3.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5664 -1.6933 -4.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6110 -1.4840 -3.1142 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2952 -1.8181 -1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -1.8208 -4.3195 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2429 -0.9576 -5.4641 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 0.4296 -5.1566 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0365 1.0129 -4.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0925 2.3215 -4.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1479 2.9633 -3.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0129 2.0264 -2.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1005 3.1486 -4.9338 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4478 4.4503 -4.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4845 5.4211 -5.0734 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8757 5.6313 -3.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 6.5034 -3.9936 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9653 6.3020 -5.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 5.0373 -5.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 7.9328 -3.9937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4883 8.3732 -2.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 9.5480 -2.3948 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5771 9.1030 -1.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 9.3054 -0.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7544 10.6952 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 9.0126 0.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1752 7.8403 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 6.6359 -0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3758 5.4692 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7530 4.2837 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 3.0161 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 2.1262 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2673 4.3601 -0.3924 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6327 3.1215 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 3.0019 -1.6358 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2752 1.9290 -2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 0.9875 -2.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0320 -0.1666 -3.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -1.1852 -3.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 1.6370 -3.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7951 0.8478 -3.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8895 0.7938 -5.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8818 -0.4562 -5.8588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 -1.2268 -5.6534 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8370 -2.5642 -6.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 -2.3748 -7.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2343 -0.5512 -6.2825 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3136 -1.3767 -6.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3800 0.7338 -5.4667 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4947 1.4617 -5.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1334 1.5368 -5.7861 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2241 2.8224 -5.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3087 2.8523 -2.7444 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0935 4.0296 -3.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 3.0672 -1.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1220 2.1983 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 5.0407 0.9003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4642 5.2837 0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7024 6.3023 1.1364 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5463 6.2456 2.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 10.1844 -0.0106 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0194 11.3326 0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011607 (Acarviostatin III23)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 6.176 -4.104 -3.938 0.00 0.00 C+0 HETATM 2 C UNK 0 5.216 -3.242 -4.750 0.00 0.00 C+0 HETATM 3 O UNK 0 3.968 -3.803 -4.597 0.00 0.00 O+0 HETATM 4 C UNK 0 3.527 -3.680 -3.254 0.00 0.00 C+0 HETATM 5 O UNK 0 2.383 -4.366 -3.020 0.00 0.00 O+0 HETATM 6 C UNK 0 2.397 -5.374 -2.123 0.00 0.00 C+0 HETATM 7 C UNK 0 1.860 -6.715 -2.501 0.00 0.00 C+0 HETATM 8 C UNK 0 2.336 -7.149 -3.897 0.00 0.00 C+0 HETATM 9 O UNK 0 2.038 -6.180 -4.832 0.00 0.00 O+0 HETATM 10 O UNK 0 2.117 -7.702 -1.570 0.00 0.00 O+0 HETATM 11 C UNK 0 1.697 -7.473 -0.281 0.00 0.00 C+0 HETATM 12 O UNK 0 0.348 -7.632 -0.180 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.136 -8.529 0.710 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.001 -9.640 0.158 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.566 -10.255 -1.145 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.504 -9.288 -2.143 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.107 -10.072 0.747 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.655 -9.512 2.049 0.00 0.00 C+0 HETATM 19 N UNK 0 -3.736 -8.668 1.694 0.00 0.00 N+0 HETATM 20 C UNK 0 -4.947 -9.214 1.246 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.682 -9.784 2.447 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.449 -10.887 2.115 0.00 0.00 O+0 HETATM 23 C UNK 0 -6.662 -8.707 2.959 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.722 -8.954 4.360 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.281 -7.334 2.769 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.367 -6.900 3.735 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.466 -5.558 4.038 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.108 -4.971 3.768 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.078 -3.508 3.489 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.821 -3.094 3.009 0.00 0.00 O+0 HETATM 31 O UNK 0 -3.175 -5.426 4.708 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.521 -4.968 5.997 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.448 -5.309 6.856 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.610 -4.244 6.939 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.147 -4.409 6.957 0.00 0.00 C+0 HETATM 36 C UNK 0 0.494 -4.914 5.723 0.00 0.00 C+0 HETATM 37 O UNK 0 1.891 -5.028 5.859 0.00 0.00 O+0 HETATM 38 O UNK 0 0.425 -3.135 7.303 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.431 -2.141 6.594 0.00 0.00 C+0 HETATM 40 O UNK 0 0.359 -0.992 6.530 0.00 0.00 O+0 HETATM 41 C UNK 0 1.389 -1.209 5.509 0.00 0.00 C+0 HETATM 42 C UNK 0 2.570 -0.646 6.192 0.00 0.00 C+0 HETATM 43 C UNK 0 3.844 -1.196 5.680 0.00 0.00 C+0 HETATM 44 O UNK 0 4.234 -0.715 4.439 0.00 0.00 O+0 HETATM 45 O UNK 0 2.449 0.676 6.387 0.00 0.00 O+0 HETATM 46 C UNK 0 1.844 1.487 5.506 0.00 0.00 C+0 HETATM 47 O UNK 0 0.634 2.056 5.877 0.00 0.00 O+0 HETATM 48 C UNK 0 0.540 3.307 6.337 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.663 3.406 7.235 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.838 2.180 8.092 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.079 2.242 8.729 0.00 0.00 O+0 HETATM 52 O UNK 0 -0.797 4.608 7.895 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.290 5.483 6.872 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.624 6.695 7.396 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.163 5.616 5.912 0.00 0.00 C+0 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0.00 0.00 H+0 HETATM 247 H UNK 0 2.775 8.557 -4.610 0.00 0.00 H+0 HETATM 248 H UNK 0 2.560 10.025 -3.395 0.00 0.00 H+0 HETATM 249 H UNK 0 0.368 8.652 -0.397 0.00 0.00 H+0 HETATM 250 H UNK 0 -0.317 10.750 -0.665 0.00 0.00 H+0 HETATM 251 H UNK 0 0.748 10.895 0.742 0.00 0.00 H+0 HETATM 252 H UNK 0 1.285 11.470 -0.894 0.00 0.00 H+0 HETATM 253 H UNK 0 2.219 9.023 1.331 0.00 0.00 H+0 HETATM 254 H UNK 0 4.045 7.776 0.497 0.00 0.00 H+0 HETATM 255 H UNK 0 1.634 6.668 -0.908 0.00 0.00 H+0 HETATM 256 H UNK 0 4.442 5.530 -0.376 0.00 0.00 H+0 HETATM 257 H UNK 0 3.223 2.522 -1.540 0.00 0.00 H+0 HETATM 258 H UNK 0 4.596 3.180 -0.638 0.00 0.00 H+0 HETATM 259 H UNK 0 4.026 1.966 0.977 0.00 0.00 H+0 HETATM 260 H UNK 0 0.909 4.927 -1.283 0.00 0.00 H+0 HETATM 261 H UNK 0 0.044 3.931 -2.276 0.00 0.00 H+0 HETATM 262 H UNK 0 -1.113 0.518 -1.686 0.00 0.00 H+0 HETATM 263 H UNK 0 0.663 -0.595 -2.571 0.00 0.00 H+0 HETATM 264 H UNK 0 0.526 0.199 -4.216 0.00 0.00 H+0 HETATM 265 H UNK 0 -0.453 -1.852 -4.204 0.00 0.00 H+0 HETATM 266 H UNK 0 -1.215 2.037 -4.389 0.00 0.00 H+0 HETATM 267 H UNK 0 -2.047 1.381 -5.716 0.00 0.00 H+0 HETATM 268 H UNK 0 -4.267 -1.324 -4.574 0.00 0.00 H+0 HETATM 269 H UNK 0 -4.708 -3.225 -6.114 0.00 0.00 H+0 HETATM 270 H UNK 0 -2.929 -3.061 -5.884 0.00 0.00 H+0 HETATM 271 H UNK 0 -4.405 -2.753 -8.210 0.00 0.00 H+0 HETATM 272 H UNK 0 -4.974 -0.255 -7.329 0.00 0.00 H+0 HETATM 273 H UNK 0 -6.595 -1.620 -7.141 0.00 0.00 H+0 HETATM 274 H UNK 0 -5.319 0.457 -4.373 0.00 0.00 H+0 HETATM 275 H UNK 0 -6.763 1.961 -4.924 0.00 0.00 H+0 HETATM 276 H UNK 0 -4.056 1.582 -6.907 0.00 0.00 H+0 HETATM 277 H UNK 0 -4.676 3.420 -5.990 0.00 0.00 H+0 HETATM 278 H UNK 0 -3.388 2.803 -2.559 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.191 4.092 -3.861 0.00 0.00 H+0 HETATM 280 H UNK 0 -1.885 4.142 -1.140 0.00 0.00 H+0 HETATM 281 H UNK 0 -2.958 1.749 -0.735 0.00 0.00 H+0 HETATM 282 H UNK 0 1.106 4.331 1.740 0.00 0.00 H+0 HETATM 283 H UNK 0 -0.897 4.389 1.059 0.00 0.00 H+0 HETATM 284 H UNK 0 0.969 7.120 1.264 0.00 0.00 H+0 HETATM 285 H UNK 0 2.224 6.878 2.889 0.00 0.00 H+0 HETATM 286 H UNK 0 4.346 9.859 0.460 0.00 0.00 H+0 HETATM 287 H UNK 0 2.941 11.224 1.602 0.00 0.00 H+0 HETATM 288 H UNK 0 3.484 11.445 -1.720 0.00 0.00 H+0 HETATM 289 H UNK 0 5.069 9.202 -2.039 0.00 0.00 H+0 HETATM 290 H UNK 0 5.546 7.701 -3.793 0.00 0.00 H+0 HETATM 291 H UNK 0 4.566 9.751 -4.732 0.00 0.00 H+0 HETATM 292 H UNK 0 4.593 7.020 -6.594 0.00 0.00 H+0 HETATM 293 H UNK 0 6.715 6.587 -4.760 0.00 0.00 H+0 HETATM 294 H UNK 0 6.361 2.810 -6.624 0.00 0.00 H+0 HETATM 295 H UNK 0 3.597 2.952 -7.239 0.00 0.00 H+0 HETATM 296 H UNK 0 4.023 1.047 -7.046 0.00 0.00 H+0 HETATM 297 H UNK 0 5.734 0.791 -8.302 0.00 0.00 H+0 CONECT 1 2 153 154 155 CONECT 2 1 3 86 156 CONECT 3 2 4 CONECT 4 3 5 82 157 CONECT 5 4 6 CONECT 6 5 7 80 158 CONECT 7 6 8 10 159 CONECT 8 7 9 160 161 CONECT 9 8 162 CONECT 10 7 11 CONECT 11 10 12 78 163 CONECT 12 11 13 CONECT 13 12 14 76 164 CONECT 14 13 15 17 CONECT 15 14 16 165 166 CONECT 16 15 167 CONECT 17 14 18 168 CONECT 18 17 19 74 169 CONECT 19 18 20 170 CONECT 20 19 21 72 171 CONECT 21 20 22 23 172 CONECT 22 21 173 CONECT 23 21 24 25 174 CONECT 24 23 175 CONECT 25 23 26 71 176 CONECT 26 25 27 CONECT 27 26 28 69 177 CONECT 28 27 29 31 178 CONECT 29 28 30 179 180 CONECT 30 29 181 CONECT 31 28 32 CONECT 32 31 33 67 182 CONECT 33 32 34 CONECT 34 33 35 65 183 CONECT 35 34 36 38 184 CONECT 36 35 37 185 186 CONECT 37 36 187 CONECT 38 35 39 CONECT 39 38 40 63 188 CONECT 40 39 41 CONECT 41 40 42 61 189 CONECT 42 41 43 45 190 CONECT 43 42 44 191 192 CONECT 44 43 193 CONECT 45 42 46 CONECT 46 45 47 59 194 CONECT 47 46 48 CONECT 48 47 49 57 195 CONECT 49 48 50 52 196 CONECT 50 49 51 197 198 CONECT 51 50 199 CONECT 52 49 53 CONECT 53 52 54 55 200 CONECT 54 53 201 CONECT 55 53 56 57 202 CONECT 56 55 203 CONECT 57 55 58 48 204 CONECT 58 57 205 CONECT 59 46 60 61 206 CONECT 60 59 207 CONECT 61 59 62 41 208 CONECT 62 61 209 CONECT 63 39 64 65 210 CONECT 64 63 211 CONECT 65 63 66 34 212 CONECT 66 65 213 CONECT 67 32 68 69 214 CONECT 68 67 215 CONECT 69 67 70 27 216 CONECT 70 69 217 CONECT 71 25 72 CONECT 72 71 73 20 218 CONECT 73 72 219 220 221 CONECT 74 18 75 76 222 CONECT 75 74 223 CONECT 76 74 77 13 224 CONECT 77 76 225 CONECT 78 11 79 80 226 CONECT 79 78 227 CONECT 80 78 81 6 228 CONECT 81 80 229 CONECT 82 4 83 84 230 CONECT 83 82 231 CONECT 84 82 85 86 232 CONECT 85 84 233 CONECT 86 84 87 2 234 CONECT 87 86 88 235 CONECT 88 87 89 151 236 CONECT 89 88 90 237 CONECT 90 89 91 93 CONECT 91 90 92 238 239 CONECT 92 91 240 CONECT 93 90 94 149 241 CONECT 94 93 95 CONECT 95 94 96 147 242 CONECT 96 95 97 CONECT 97 96 98 100 243 CONECT 98 97 99 244 245 CONECT 99 98 246 CONECT 100 97 101 145 247 CONECT 101 100 102 CONECT 102 101 103 143 248 CONECT 103 102 104 CONECT 104 103 105 106 249 CONECT 105 104 250 251 252 CONECT 106 104 107 141 253 CONECT 107 106 108 254 CONECT 108 107 109 139 255 CONECT 109 108 110 256 CONECT 110 109 111 113 CONECT 111 110 112 257 258 CONECT 112 111 259 CONECT 113 110 114 137 260 CONECT 114 113 115 CONECT 115 114 116 135 261 CONECT 116 115 117 CONECT 117 116 118 120 262 CONECT 118 117 119 263 264 CONECT 119 118 265 CONECT 120 117 121 133 266 CONECT 121 120 122 CONECT 122 121 123 131 267 CONECT 123 122 124 CONECT 124 123 125 127 268 CONECT 125 124 126 269 270 CONECT 126 125 271 CONECT 127 124 128 129 272 CONECT 128 127 273 CONECT 129 127 130 131 274 CONECT 130 129 275 CONECT 131 129 132 122 276 CONECT 132 131 277 CONECT 133 120 134 135 278 CONECT 134 133 279 CONECT 135 133 136 115 280 CONECT 136 135 281 CONECT 137 113 138 139 282 CONECT 138 137 283 CONECT 139 137 140 108 284 CONECT 140 139 285 CONECT 141 106 142 143 286 CONECT 142 141 287 CONECT 143 141 144 102 288 CONECT 144 143 289 CONECT 145 100 146 147 290 CONECT 146 145 291 CONECT 147 145 148 95 292 CONECT 148 147 293 CONECT 149 93 150 151 294 CONECT 150 149 295 CONECT 151 149 152 88 296 CONECT 152 151 297 CONECT 153 1 CONECT 154 1 CONECT 155 1 CONECT 156 2 CONECT 157 4 CONECT 158 6 CONECT 159 7 CONECT 160 8 CONECT 161 8 CONECT 162 9 CONECT 163 11 CONECT 164 13 CONECT 165 15 CONECT 166 15 CONECT 167 16 CONECT 168 17 CONECT 169 18 CONECT 170 19 CONECT 171 20 CONECT 172 21 CONECT 173 22 CONECT 174 23 CONECT 175 24 CONECT 176 25 CONECT 177 27 CONECT 178 28 CONECT 179 29 CONECT 180 29 CONECT 181 30 CONECT 182 32 CONECT 183 34 CONECT 184 35 CONECT 185 36 CONECT 186 36 CONECT 187 37 CONECT 188 39 CONECT 189 41 CONECT 190 42 CONECT 191 43 CONECT 192 43 CONECT 193 44 CONECT 194 46 CONECT 195 48 CONECT 196 49 CONECT 197 50 CONECT 198 50 CONECT 199 51 CONECT 200 53 CONECT 201 54 CONECT 202 55 CONECT 203 56 CONECT 204 57 CONECT 205 58 CONECT 206 59 CONECT 207 60 CONECT 208 61 CONECT 209 62 CONECT 210 63 CONECT 211 64 CONECT 212 65 CONECT 213 66 CONECT 214 67 CONECT 215 68 CONECT 216 69 CONECT 217 70 CONECT 218 72 CONECT 219 73 CONECT 220 73 CONECT 221 73 CONECT 222 74 CONECT 223 75 CONECT 224 76 CONECT 225 77 CONECT 226 78 CONECT 227 79 CONECT 228 80 CONECT 229 81 CONECT 230 82 CONECT 231 83 CONECT 232 84 CONECT 233 85 CONECT 234 86 CONECT 235 87 CONECT 236 88 CONECT 237 89 CONECT 238 91 CONECT 239 91 CONECT 240 92 CONECT 241 93 CONECT 242 95 CONECT 243 97 CONECT 244 98 CONECT 245 98 CONECT 246 99 CONECT 247 100 CONECT 248 102 CONECT 249 104 CONECT 250 105 CONECT 251 105 CONECT 252 105 CONECT 253 106 CONECT 254 107 CONECT 255 108 CONECT 256 109 CONECT 257 111 CONECT 258 111 CONECT 259 112 CONECT 260 113 CONECT 261 115 CONECT 262 117 CONECT 263 118 CONECT 264 118 CONECT 265 119 CONECT 266 120 CONECT 267 122 CONECT 268 124 CONECT 269 125 CONECT 270 125 CONECT 271 126 CONECT 272 127 CONECT 273 128 CONECT 274 129 CONECT 275 130 CONECT 276 131 CONECT 277 132 CONECT 278 133 CONECT 279 134 CONECT 280 135 CONECT 281 136 CONECT 282 137 CONECT 283 138 CONECT 284 139 CONECT 285 140 CONECT 286 141 CONECT 287 142 CONECT 288 143 CONECT 289 144 CONECT 290 145 CONECT 291 146 CONECT 292 147 CONECT 293 148 CONECT 294 149 CONECT 295 150 CONECT 296 151 CONECT 297 152 MASTER 0 0 0 0 0 0 0 0 297 0 620 0 END SMILES for NP0011607 (Acarviostatin III23)[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])O[C@]9([H])C([H])([H])O[H])O[C@]8([H])C([H])([H])O[H])O[C@]7([H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[C@@]3([H])C([H])=C(C([H])([H])O[H])[C@@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0011607 (Acarviostatin III23)InChI=1S/C87H145N3O62/c1-18-35(88-24-4-21(7-91)67(46(110)38(24)102)143-82-61(125)50(114)72(30(13-97)137-82)147-79-58(122)43(107)36(19(2)133-79)89-26-6-23(9-93)69(48(112)40(26)104)145-84-63(127)52(116)74(32(15-99)139-84)150-81-60(124)45(109)41(105)27(10-94)136-81)42(106)57(121)78(132-18)146-71-29(12-96)138-83(62(126)51(71)115)144-68-22(8-92)5-25(39(103)47(68)111)90-37-20(3)134-80(59(123)44(37)108)148-73-31(14-98)140-86(64(128)53(73)117)151-76-34(17-101)142-87(66(130)55(76)119)152-75-33(16-100)141-85(65(129)54(75)118)149-70-28(11-95)135-77(131)56(120)49(70)113/h4-6,18-20,24-131H,7-17H2,1-3H3/t18-,19-,20-,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m1/s1 3D Structure for NP0011607 (Acarviostatin III23) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C87H145N3O62 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2225.0760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2223.82856 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C)[C@@H](N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](C)[C@@H](N[C@H]7C=C(CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C87H145N3O62/c1-18-35(88-24-4-21(7-91)67(46(110)38(24)102)143-82-61(125)50(114)72(30(13-97)137-82)147-79-58(122)43(107)36(19(2)133-79)89-26-6-23(9-93)69(48(112)40(26)104)145-84-63(127)52(116)74(32(15-99)139-84)150-81-60(124)45(109)41(105)27(10-94)136-81)42(106)57(121)78(132-18)146-71-29(12-96)138-83(62(126)51(71)115)144-68-22(8-92)5-25(39(103)47(68)111)90-37-20(3)134-80(59(123)44(37)108)148-73-31(14-98)140-86(64(128)53(73)117)151-76-34(17-101)142-87(66(130)55(76)119)152-75-33(16-100)141-85(65(129)54(75)118)149-70-28(11-95)135-77(131)56(120)49(70)113/h4-6,18-20,24-131H,7-17H2,1-3H3/t18-,19-,20-,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77?,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SMCNSIWTHXFVMF-QOXOOGCSSA-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 | NPA000231 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436264 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583149 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
