Showing NP-Card for MM 55266 (NP0008249)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:53:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:59:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008249 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MM 55266 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | MM 55266 belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. MM 55266 is found in Amycolatopsis. It was first documented in 1991 (PMID: 1917694). Based on a literature review very few articles have been published on MM 55266. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008249 (MM 55266)
Mrv1652307012119543D
223236 0 0 0 0 999 V2000
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134223 1 0 0 0 0
M END
3D MOL for NP0008249 (MM 55266)
RDKit 3D
223236 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0008249 (MM 55266)
Mrv1652307012119543D
223236 0 0 0 0 999 V2000
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133128 2 0 0 0 0
93 15 1 0 0 0 0
107 98 1 0 0 0 0
115110 1 0 0 0 0
41 19 1 0 0 0 0
56 47 1 0 0 0 0
70 60 1 0 0 0 0
89 82 1 0 0 0 0
96 91 2 0 0 0 0
38 31 1 0 0 0 0
45 39 1 0 0 0 0
1135 1 0 0 0 0
1136 1 0 0 0 0
1137 1 0 0 0 0
2138 1 0 0 0 0
3139 1 6 0 0 0
6140 1 0 0 0 0
7141 1 6 0 0 0
10142 1 0 0 0 0
11143 1 6 0 0 0
14144 1 0 0 0 0
15145 1 1 0 0 0
18146 1 0 0 0 0
19147 1 1 0 0 0
22148 1 0 0 0 0
23149 1 1 0 0 0
26150 1 0 0 0 0
27151 1 6 0 0 0
30152 1 0 0 0 0
32153 1 0 0 0 0
34154 1 0 0 0 0
35155 1 0 0 0 0
37156 1 0 0 0 0
40157 1 0 0 0 0
42158 1 0 0 0 0
47159 1 6 0 0 0
49160 1 6 0 0 0
50161 1 0 0 0 0
50162 1 0 0 0 0
51163 1 0 0 0 0
52164 1 1 0 0 0
53165 1 0 0 0 0
54166 1 6 0 0 0
55167 1 0 0 0 0
56168 1 1 0 0 0
57169 1 0 0 0 0
58170 1 1 0 0 0
60171 1 6 0 0 0
62172 1 1 0 0 0
65173 1 0 0 0 0
66174 1 6 0 0 0
67175 1 0 0 0 0
68176 1 1 0 0 0
69177 1 0 0 0 0
70178 1 6 0 0 0
71179 1 0 0 0 0
74180 1 0 0 0 0
74181 1 0 0 0 0
75182 1 0 0 0 0
75183 1 0 0 0 0
76184 1 0 0 0 0
76185 1 0 0 0 0
77186 1 0 0 0 0
77187 1 0 0 0 0
78188 1 0 0 0 0
78189 1 0 0 0 0
79190 1 1 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
80193 1 0 0 0 0
81194 1 0 0 0 0
81195 1 0 0 0 0
81196 1 0 0 0 0
83197 1 0 0 0 0
89198 1 0 0 0 0
92199 1 0 0 0 0
94200 1 0 0 0 0
98201 1 1 0 0 0
100202 1 1 0 0 0
101203 1 0 0 0 0
101204 1 0 0 0 0
102205 1 0 0 0 0
103206 1 6 0 0 0
104207 1 0 0 0 0
105208 1 1 0 0 0
106209 1 0 0 0 0
107210 1 1 0 0 0
108211 1 0 0 0 0
111212 1 0 0 0 0
112213 1 0 0 0 0
114214 1 0 0 0 0
117215 1 6 0 0 0
118216 1 0 0 0 0
120217 1 0 0 0 0
122218 1 0 0 0 0
124219 1 0 0 0 0
129220 1 0 0 0 0
131221 1 0 0 0 0
132222 1 0 0 0 0
134223 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008249
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])O[C@@]([H])(O[C@]2([H])C3=C([H])C(Cl)=C(OC4=C(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])C5=C([H])C(=C4[H])[C@]([H])(N([H])C(=O)[C@@]4([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C6=C([H])C(OC7=C([H])C(O[H])=C(Cl)C4=C7[H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])C4=C([H])C([H])=C(O5)C(Cl)=C4[H])C(=O)N([H])[C@]4([H])C5=C([H])C(Cl)=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[H])C(=C5[H])C5=C(O[H])C([H])=C(O[H])C([H])=C5[C@]([H])(N([H])C(=O)[C@@]2([H])N([H])C4=O)C(=O)O[H])C(Cl)=C3[H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C86H89Cl5N8O35/c1-27(2)7-5-4-6-8-51(106)93-60-65(110)68(113)75(83(124)125)134-84(60)131-71-32-16-40(89)73(41(90)17-32)128-48-20-31-19-47(74(48)133-86-70(115)67(112)64(109)50(26-101)130-86)127-45-12-10-29(14-38(45)87)62(107)59-80(120)96-57(37-23-34(24-44(105)53(37)91)126-46-18-28(9-11-42(46)103)54(92-3)76(116)98-59)79(119)95-56(31)77(117)94-55-30-13-36(72(39(88)15-30)132-85-69(114)66(111)63(108)49(25-100)129-85)52-35(21-33(102)22-43(52)104)58(82(122)123)97-81(121)61(71)99-78(55)118/h9-24,27,49-50,54-71,75,84-86,92,100-105,107-115H,4-8,25-26H2,1-3H3,(H,93,106)(H,94,117)(H,95,119)(H,96,120)(H,97,121)(H,98,116)(H,99,118)(H,122,123)(H,124,125)/t49-,50+,54+,55-,56+,57+,58+,59+,60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,75-,84-,85-,86-/m1/s1
> <INCHI_KEY>
KAEGQLAGEKEXIX-ONLGDKFQSA-N
> <FORMULA>
C86H89Cl5N8O35
> <MOLECULAR_WEIGHT>
1971.93
> <EXACT_MASS>
1968.3872951
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
223
> <JCHEM_AVERAGE_POLARIZABILITY>
189.08704936340783
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,18R,19S,22S,37S,40R,52S)-2-{[(2R,3R,4S,5R,6R)-6-carboxy-4,5-dihydroxy-3-(7-methyloctanamido)oxan-2-yl]oxy}-5,32,43,63,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-64-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <ALOGPS_LOGP>
3.23
> <JCHEM_LOGP>
-1.393901825333376
> <ALOGPS_LOGS>
-3.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.4228503700979553
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.820151529323856
> <JCHEM_PKA_STRONGEST_BASIC>
7.594635625408148
> <JCHEM_POLAR_SURFACE_AREA>
676.8500000000004
> <JCHEM_REFRACTIVITY>
455.41659999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18R,19S,22S,37S,40R,52S)-2-{[(2R,3R,4S,5R,6R)-6-carboxy-4,5-dihydroxy-3-(7-methyloctanamido)oxan-2-yl]oxy}-5,32,43,63,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-64-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008249 (MM 55266)
RDKit 3D
223236 0 0 0 0 0 0 0 0999 V2000
-9.8013 -3.9126 4.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0725 -2.9305 4.8199 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9235 -1.6908 4.0364 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1357 -2.0700 2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8355 -3.3271 2.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6393 -1.3634 1.7312 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0657 -0.8848 0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3166 0.5415 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4067 0.8912 0.9138 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7291 1.5782 -0.5015 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7526 2.6045 -0.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8132 2.7703 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2657 3.4062 -2.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 2.3356 -1.4677 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 1.0168 -1.5252 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8776 0.5660 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -0.7907 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 0.9623 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 1.0271 1.4245 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7251 -0.1855 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2275 -0.7210 2.9037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 -0.9017 1.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8019 -0.7811 1.3194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3328 0.4754 1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 0.3035 3.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7239 1.7199 1.3863 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7386 2.7133 1.5233 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0911 2.1940 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1087 1.2775 2.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2593 2.6402 1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 3.9392 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 4.5809 2.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 5.7586 3.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6712 6.3683 4.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 6.3219 3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 5.7073 3.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 6.3446 3.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 4.5096 2.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 4.0159 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 2.7412 2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 2.3821 1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 3.3268 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 4.5939 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7040 5.7212 -0.4910 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 4.9323 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 6.2343 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 6.6549 0.0349 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7885 6.8150 -1.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 7.6311 -2.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6124 7.2443 -2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9882 8.2029 -3.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4425 9.0568 -1.5113 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7708 9.9228 -2.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 8.9274 -0.5048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5831 10.1713 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 7.8147 0.4804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8948 8.4320 1.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 -1.3473 0.1058 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8253 -0.8474 0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 -1.8218 0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4868 -2.3276 1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2109 -3.4764 1.8222 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8800 -4.6882 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 -4.8180 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6774 -5.8163 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7185 -3.1477 1.8139 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2964 -3.4773 3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8168 -1.6484 1.5990 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0463 -1.1745 1.6938 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1938 -1.4292 0.1872 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0572 -2.1627 -0.7250 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3476 -1.7785 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8513 -0.7367 -0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2052 -2.5582 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6527 -2.4762 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6241 -3.1165 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9105 -3.1493 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5488 -3.8418 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6660 -3.9961 2.9509 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8178 -4.8020 2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1426 -2.6990 3.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6852 -1.3853 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 -0.3253 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 -0.3420 -3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 1.1455 -4.1594 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -1.4240 -3.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 -2.4699 -2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 -4.1443 -2.7233 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 -2.4761 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9692 -1.4053 -4.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 -0.9215 -4.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 0.1503 -3.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 0.4615 -3.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9362 -0.2147 -3.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6675 -1.2766 -4.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 -1.6507 -4.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1737 -2.7201 -5.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 -4.0589 -5.4010 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1616 -4.6810 -6.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 -6.0238 -5.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5368 -6.5876 -6.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 -7.9312 -5.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 -6.7237 -6.5074 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1666 -8.1022 -6.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8100 -6.1429 -6.0184 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7872 -6.6604 -6.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 -4.6357 -6.1352 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8682 -4.3070 -7.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7549 -2.1349 -4.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7949 -2.1816 -3.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5630 -3.0690 -2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4382 -3.0550 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4609 -2.1561 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6674 -1.2943 -2.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8071 -1.2908 -3.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3998 -0.1545 -5.1369 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.0728 -1.7844 -0.2936 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3084 -2.8178 0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3242 2.9837 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4296 2.3043 2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0703 2.9551 3.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5952 4.2403 3.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4548 4.9822 2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 6.2376 2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8357 4.3113 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6638 5.2432 -0.3924 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 2.4442 4.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 1.1735 5.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7436 0.5637 4.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0777 -0.6943 4.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4278 -1.3297 5.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 -0.7172 6.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0377 0.5352 6.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 1.1472 6.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7177 -4.2664 4.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1105 -3.5474 3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1676 -4.8331 3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5585 -2.7133 5.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9141 -1.3430 3.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5227 -1.1107 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0925 -1.0812 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1275 1.6764 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4773 3.5541 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 3.1003 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 0.3224 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 1.3941 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4060 1.0607 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -1.8070 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0734 -1.5632 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0719 2.1784 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 3.1698 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1415 2.2054 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5279 4.1545 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1202 7.0385 3.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2470 7.2414 4.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 7.2019 4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 2.0623 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 3.0630 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 5.7609 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 7.7332 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 6.2539 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 7.0860 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 8.2055 -4.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 9.3282 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1283 9.9349 -3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 8.8593 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 10.6281 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008249 (MM 55266)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 -9.801 -3.913 4.064 0.00 0.00 C+0 HETATM 2 N UNK 0 -9.072 -2.930 4.820 0.00 0.00 N+0 HETATM 3 C UNK 0 -8.924 -1.691 4.036 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.136 -2.070 2.832 0.00 0.00 C+0 HETATM 5 O UNK 0 -7.835 -3.327 2.808 0.00 0.00 O+0 HETATM 6 N UNK 0 -7.639 -1.363 1.731 0.00 0.00 N+0 HETATM 7 C UNK 0 -8.066 -0.885 0.471 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.317 0.542 0.232 0.00 0.00 C+0 HETATM 9 O UNK 0 -9.407 0.891 0.914 0.00 0.00 O+0 HETATM 10 N UNK 0 -7.729 1.578 -0.501 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.753 2.604 -0.282 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.813 2.770 -1.361 0.00 0.00 C+0 HETATM 13 O UNK 0 -6.266 3.406 -2.413 0.00 0.00 O+0 HETATM 14 N UNK 0 -4.414 2.336 -1.468 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.043 1.017 -1.525 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.878 0.566 -0.766 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.844 -0.791 -1.017 0.00 0.00 O+0 HETATM 18 N UNK 0 -1.894 0.962 0.023 0.00 0.00 N+0 HETATM 19 C UNK 0 -1.468 1.027 1.425 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.725 -0.186 1.794 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.228 -0.721 2.904 0.00 0.00 O+0 HETATM 22 N UNK 0 0.367 -0.902 1.264 0.00 0.00 N+0 HETATM 23 C UNK 0 1.802 -0.781 1.319 0.00 0.00 C+0 HETATM 24 C UNK 0 2.333 0.475 1.876 0.00 0.00 C+0 HETATM 25 O UNK 0 2.426 0.304 3.152 0.00 0.00 O+0 HETATM 26 N UNK 0 2.724 1.720 1.386 0.00 0.00 N+0 HETATM 27 C UNK 0 3.739 2.713 1.523 0.00 0.00 C+0 HETATM 28 C UNK 0 5.091 2.194 1.858 0.00 0.00 C+0 HETATM 29 O UNK 0 5.109 1.278 2.724 0.00 0.00 O+0 HETATM 30 O UNK 0 6.259 2.640 1.291 0.00 0.00 O+0 HETATM 31 C UNK 0 3.406 3.939 2.345 0.00 0.00 C+0 HETATM 32 C UNK 0 4.542 4.581 2.838 0.00 0.00 C+0 HETATM 33 C UNK 0 4.511 5.759 3.543 0.00 0.00 C+0 HETATM 34 O UNK 0 5.671 6.368 4.022 0.00 0.00 O+0 HETATM 35 C UNK 0 3.256 6.322 3.759 0.00 0.00 C+0 HETATM 36 C UNK 0 2.130 5.707 3.286 0.00 0.00 C+0 HETATM 37 O UNK 0 0.930 6.345 3.554 0.00 0.00 O+0 HETATM 38 C UNK 0 2.178 4.510 2.576 0.00 0.00 C+0 HETATM 39 C UNK 0 0.827 4.016 2.171 0.00 0.00 C+0 HETATM 40 C UNK 0 0.286 2.741 2.365 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.819 2.382 1.666 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.404 3.327 0.787 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.918 4.594 0.582 0.00 0.00 C+0 HETATM 44 Cl UNK 0 -1.704 5.721 -0.491 0.00 0.00 Cl+0 HETATM 45 C UNK 0 0.239 4.932 1.304 0.00 0.00 C+0 HETATM 46 O UNK 0 0.667 6.234 1.031 0.00 0.00 O+0 HETATM 47 C UNK 0 1.550 6.655 0.035 0.00 0.00 C+0 HETATM 48 O UNK 0 0.789 6.815 -1.122 0.00 0.00 O+0 HETATM 49 C UNK 0 1.303 7.631 -2.078 0.00 0.00 C+0 HETATM 50 C UNK 0 2.612 7.244 -2.667 0.00 0.00 C+0 HETATM 51 O UNK 0 2.988 8.203 -3.603 0.00 0.00 O+0 HETATM 52 C UNK 0 1.442 9.057 -1.511 0.00 0.00 C+0 HETATM 53 O UNK 0 1.771 9.923 -2.523 0.00 0.00 O+0 HETATM 54 C UNK 0 2.573 8.927 -0.505 0.00 0.00 C+0 HETATM 55 O UNK 0 2.583 10.171 0.185 0.00 0.00 O+0 HETATM 56 C UNK 0 2.330 7.815 0.480 0.00 0.00 C+0 HETATM 57 O UNK 0 1.895 8.432 1.663 0.00 0.00 O+0 HETATM 58 C UNK 0 2.519 -1.347 0.106 0.00 0.00 C+0 HETATM 59 O UNK 0 3.825 -0.847 0.092 0.00 0.00 O+0 HETATM 60 C UNK 0 4.805 -1.822 0.197 0.00 0.00 C+0 HETATM 61 O UNK 0 4.487 -2.328 1.590 0.00 0.00 O+0 HETATM 62 C UNK 0 5.211 -3.476 1.822 0.00 0.00 C+0 HETATM 63 C UNK 0 4.880 -4.688 1.119 0.00 0.00 C+0 HETATM 64 O UNK 0 3.946 -4.818 0.324 0.00 0.00 O+0 HETATM 65 O UNK 0 5.677 -5.816 1.347 0.00 0.00 O+0 HETATM 66 C UNK 0 6.718 -3.148 1.814 0.00 0.00 C+0 HETATM 67 O UNK 0 7.296 -3.477 3.017 0.00 0.00 O+0 HETATM 68 C UNK 0 6.817 -1.648 1.599 0.00 0.00 C+0 HETATM 69 O UNK 0 8.046 -1.175 1.694 0.00 0.00 O+0 HETATM 70 C UNK 0 6.194 -1.429 0.187 0.00 0.00 C+0 HETATM 71 N UNK 0 7.057 -2.163 -0.725 0.00 0.00 N+0 HETATM 72 C UNK 0 8.348 -1.779 -1.075 0.00 0.00 C+0 HETATM 73 O UNK 0 8.851 -0.737 -0.597 0.00 0.00 O+0 HETATM 74 C UNK 0 9.205 -2.558 -2.009 0.00 0.00 C+0 HETATM 75 C UNK 0 10.653 -2.476 -1.450 0.00 0.00 C+0 HETATM 76 C UNK 0 10.624 -3.116 -0.094 0.00 0.00 C+0 HETATM 77 C UNK 0 11.911 -3.149 0.679 0.00 0.00 C+0 HETATM 78 C UNK 0 11.549 -3.842 1.990 0.00 0.00 C+0 HETATM 79 C UNK 0 12.666 -3.996 2.951 0.00 0.00 C+0 HETATM 80 C UNK 0 13.818 -4.802 2.440 0.00 0.00 C+0 HETATM 81 C UNK 0 13.143 -2.699 3.579 0.00 0.00 C+0 HETATM 82 C UNK 0 1.685 -1.385 -1.133 0.00 0.00 C+0 HETATM 83 C UNK 0 1.600 -0.325 -2.007 0.00 0.00 C+0 HETATM 84 C UNK 0 0.751 -0.342 -3.150 0.00 0.00 C+0 HETATM 85 Cl UNK 0 1.051 1.145 -4.159 0.00 0.00 Cl+0 HETATM 86 C UNK 0 -0.040 -1.424 -3.433 0.00 0.00 C+0 HETATM 87 C UNK 0 0.038 -2.470 -2.607 0.00 0.00 C+0 HETATM 88 Cl UNK 0 -0.692 -4.144 -2.723 0.00 0.00 Cl+0 HETATM 89 C UNK 0 0.891 -2.476 -1.450 0.00 0.00 C+0 HETATM 90 O UNK 0 -0.969 -1.405 -4.578 0.00 0.00 O+0 HETATM 91 C UNK 0 -2.313 -0.922 -4.211 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.516 0.150 -3.365 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.845 0.462 -3.040 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.936 -0.215 -3.567 0.00 0.00 C+0 HETATM 95 C UNK 0 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C+0 HETATM 114 C UNK 0 -8.667 -1.294 -2.683 0.00 0.00 C+0 HETATM 115 C UNK 0 -7.807 -1.291 -3.854 0.00 0.00 C+0 HETATM 116 Cl UNK 0 -8.400 -0.155 -5.137 0.00 0.00 Cl+0 HETATM 117 C UNK 0 -9.073 -1.784 -0.294 0.00 0.00 C+0 HETATM 118 O UNK 0 -9.308 -2.818 0.587 0.00 0.00 O+0 HETATM 119 C UNK 0 -6.324 2.984 1.089 0.00 0.00 C+0 HETATM 120 C UNK 0 -6.430 2.304 2.289 0.00 0.00 C+0 HETATM 121 C UNK 0 -6.070 2.955 3.441 0.00 0.00 C+0 HETATM 122 C UNK 0 -5.595 4.240 3.439 0.00 0.00 C+0 HETATM 123 C UNK 0 -5.455 4.982 2.248 0.00 0.00 C+0 HETATM 124 O UNK 0 -4.981 6.238 2.273 0.00 0.00 O+0 HETATM 125 C UNK 0 -5.836 4.311 1.111 0.00 0.00 C+0 HETATM 126 Cl UNK 0 -5.664 5.243 -0.392 0.00 0.00 Cl+0 HETATM 127 O UNK 0 -6.143 2.444 4.787 0.00 0.00 O+0 HETATM 128 C UNK 0 -6.678 1.174 5.113 0.00 0.00 C+0 HETATM 129 C UNK 0 -7.744 0.564 4.439 0.00 0.00 C+0 HETATM 130 C UNK 0 -8.078 -0.694 4.857 0.00 0.00 C+0 HETATM 131 C UNK 0 -7.428 -1.330 5.903 0.00 0.00 C+0 HETATM 132 C UNK 0 -6.372 -0.717 6.593 0.00 0.00 C+0 HETATM 133 C UNK 0 -6.038 0.535 6.150 0.00 0.00 C+0 HETATM 134 O UNK 0 -4.973 1.147 6.842 0.00 0.00 O+0 HETATM 135 H UNK 0 -10.718 -4.266 4.580 0.00 0.00 H+0 HETATM 136 H UNK 0 -10.111 -3.547 3.080 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.168 -4.833 3.900 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.559 -2.713 5.729 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.914 -1.343 3.927 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.523 -1.111 1.836 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.093 -1.081 -0.168 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.127 1.676 -1.519 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.477 3.554 -0.473 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.727 3.100 -1.513 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.825 0.322 -1.025 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.031 1.394 -0.560 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.406 1.061 1.990 0.00 0.00 H+0 HETATM 148 H UNK 0 0.113 -1.807 0.682 0.00 0.00 H+0 HETATM 149 H UNK 0 2.073 -1.563 2.188 0.00 0.00 H+0 HETATM 150 H UNK 0 2.072 2.178 0.600 0.00 0.00 H+0 HETATM 151 H UNK 0 3.945 3.170 0.468 0.00 0.00 H+0 HETATM 152 H UNK 0 7.141 2.205 1.484 0.00 0.00 H+0 HETATM 153 H UNK 0 5.528 4.154 2.688 0.00 0.00 H+0 HETATM 154 H UNK 0 6.120 7.038 3.385 0.00 0.00 H+0 HETATM 155 H UNK 0 3.247 7.241 4.322 0.00 0.00 H+0 HETATM 156 H UNK 0 0.868 7.202 4.059 0.00 0.00 H+0 HETATM 157 H UNK 0 0.657 2.062 3.224 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.321 3.063 0.224 0.00 0.00 H+0 HETATM 159 H UNK 0 2.199 5.761 -0.218 0.00 0.00 H+0 HETATM 160 H UNK 0 0.525 7.733 -2.868 0.00 0.00 H+0 HETATM 161 H UNK 0 2.482 6.254 -3.177 0.00 0.00 H+0 HETATM 162 H UNK 0 3.349 7.086 -1.869 0.00 0.00 H+0 HETATM 163 H UNK 0 2.373 8.206 -4.374 0.00 0.00 H+0 HETATM 164 H UNK 0 0.508 9.328 -0.977 0.00 0.00 H+0 HETATM 165 H UNK 0 1.128 9.935 -3.266 0.00 0.00 H+0 HETATM 166 H UNK 0 3.550 8.859 -0.979 0.00 0.00 H+0 HETATM 167 H UNK 0 1.703 10.628 0.109 0.00 0.00 H+0 HETATM 168 H UNK 0 3.366 7.439 0.752 0.00 0.00 H+0 HETATM 169 H UNK 0 1.038 8.867 1.495 0.00 0.00 H+0 HETATM 170 H UNK 0 2.813 -2.408 0.438 0.00 0.00 H+0 HETATM 171 H UNK 0 4.505 -2.752 -0.275 0.00 0.00 H+0 HETATM 172 H UNK 0 4.994 -3.703 2.925 0.00 0.00 H+0 HETATM 173 H UNK 0 5.220 -6.610 1.785 0.00 0.00 H+0 HETATM 174 H UNK 0 7.158 -3.714 1.003 0.00 0.00 H+0 HETATM 175 H UNK 0 7.145 -4.439 3.257 0.00 0.00 H+0 HETATM 176 H UNK 0 6.140 -1.120 2.311 0.00 0.00 H+0 HETATM 177 H UNK 0 8.151 -0.262 2.077 0.00 0.00 H+0 HETATM 178 H UNK 0 6.379 -0.335 0.008 0.00 0.00 H+0 HETATM 179 H UNK 0 6.614 -3.049 -1.125 0.00 0.00 H+0 HETATM 180 H UNK 0 8.957 -3.632 -2.045 0.00 0.00 H+0 HETATM 181 H UNK 0 9.193 -2.156 -3.032 0.00 0.00 H+0 HETATM 182 H UNK 0 11.016 -1.451 -1.413 0.00 0.00 H+0 HETATM 183 H UNK 0 11.257 -3.082 -2.126 0.00 0.00 H+0 HETATM 184 H UNK 0 10.347 -4.207 -0.253 0.00 0.00 H+0 HETATM 185 H UNK 0 9.807 -2.682 0.494 0.00 0.00 H+0 HETATM 186 H UNK 0 12.284 -2.131 0.887 0.00 0.00 H+0 HETATM 187 H UNK 0 12.678 -3.756 0.170 0.00 0.00 H+0 HETATM 188 H UNK 0 11.142 -4.838 1.732 0.00 0.00 H+0 HETATM 189 H UNK 0 10.749 -3.215 2.480 0.00 0.00 H+0 HETATM 190 H UNK 0 12.249 -4.582 3.831 0.00 0.00 H+0 HETATM 191 H UNK 0 13.886 -5.813 2.948 0.00 0.00 H+0 HETATM 192 H UNK 0 13.726 -5.029 1.348 0.00 0.00 H+0 HETATM 193 H UNK 0 14.768 -4.309 2.681 0.00 0.00 H+0 HETATM 194 H UNK 0 13.667 -2.987 4.532 0.00 0.00 H+0 HETATM 195 H UNK 0 12.236 -2.137 3.884 0.00 0.00 H+0 HETATM 196 H UNK 0 13.841 -2.135 2.967 0.00 0.00 H+0 HETATM 197 H UNK 0 2.103 0.684 -1.998 0.00 0.00 H+0 HETATM 198 H UNK 0 0.725 -3.461 -0.945 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.679 0.937 -3.173 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.980 0.295 -3.536 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.016 -4.425 -4.377 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.041 -6.145 -4.608 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.299 -6.022 -5.517 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.733 -6.457 -7.170 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.439 -8.076 -5.146 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.316 -6.537 -7.564 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.683 -8.530 -7.043 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.654 -6.508 -4.980 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.812 -7.650 -6.764 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.893 -4.269 -5.682 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.958 -5.113 -8.053 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.817 -3.916 -2.784 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.078 -3.896 -1.086 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.426 -0.511 -2.911 0.00 0.00 H+0 HETATM 215 H UNK 0 -10.003 -1.237 -0.294 0.00 0.00 H+0 HETATM 216 H UNK 0 -10.223 -3.195 0.549 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.726 1.202 2.257 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.281 4.783 4.321 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.937 6.927 1.594 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.377 1.155 3.690 0.00 0.00 H+0 HETATM 221 H UNK 0 -7.700 -2.319 6.241 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.885 -1.220 7.413 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.497 0.716 7.588 0.00 0.00 H+0 CONECT 1 2 135 136 137 CONECT 2 1 3 138 CONECT 3 2 4 130 139 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 140 CONECT 7 6 8 117 141 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 142 CONECT 11 10 12 119 143 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 144 CONECT 15 14 16 93 145 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 146 CONECT 19 18 20 41 147 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 148 CONECT 23 22 24 58 149 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 150 CONECT 27 26 28 31 151 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 152 CONECT 31 27 32 38 CONECT 32 31 33 153 CONECT 33 32 34 35 CONECT 34 33 154 CONECT 35 33 36 155 CONECT 36 35 37 38 CONECT 37 36 156 CONECT 38 36 39 31 CONECT 39 38 40 45 CONECT 40 39 41 157 CONECT 41 40 42 19 CONECT 42 41 43 158 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 39 CONECT 46 45 47 CONECT 47 46 48 56 159 CONECT 48 47 49 CONECT 49 48 50 52 160 CONECT 50 49 51 161 162 CONECT 51 50 163 CONECT 52 49 53 54 164 CONECT 53 52 165 CONECT 54 52 55 56 166 CONECT 55 54 167 CONECT 56 54 57 47 168 CONECT 57 56 169 CONECT 58 23 59 82 170 CONECT 59 58 60 CONECT 60 59 61 70 171 CONECT 61 60 62 CONECT 62 61 63 66 172 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 173 CONECT 66 62 67 68 174 CONECT 67 66 175 CONECT 68 66 69 70 176 CONECT 69 68 177 CONECT 70 68 71 60 178 CONECT 71 70 72 179 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 180 181 CONECT 75 74 76 182 183 CONECT 76 75 77 184 185 CONECT 77 76 78 186 187 CONECT 78 77 79 188 189 CONECT 79 78 80 81 190 CONECT 80 79 191 192 193 CONECT 81 79 194 195 196 CONECT 82 58 83 89 CONECT 83 82 84 197 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 90 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 82 198 CONECT 90 86 91 CONECT 91 90 92 96 CONECT 92 91 93 199 CONECT 93 92 94 15 CONECT 94 93 95 200 CONECT 95 94 96 109 CONECT 96 95 97 91 CONECT 97 96 98 CONECT 98 97 99 107 201 CONECT 99 98 100 CONECT 100 99 101 103 202 CONECT 101 100 102 203 204 CONECT 102 101 205 CONECT 103 100 104 105 206 CONECT 104 103 207 CONECT 105 103 106 107 208 CONECT 106 105 209 CONECT 107 105 108 98 210 CONECT 108 107 211 CONECT 109 95 110 CONECT 110 109 111 115 CONECT 111 110 112 212 CONECT 112 111 113 213 CONECT 113 112 114 117 CONECT 114 113 115 214 CONECT 115 114 116 110 CONECT 116 115 CONECT 117 113 118 7 215 CONECT 118 117 216 CONECT 119 11 120 125 CONECT 120 119 121 217 CONECT 121 120 122 127 CONECT 122 121 123 218 CONECT 123 122 124 125 CONECT 124 123 219 CONECT 125 123 126 119 CONECT 126 125 CONECT 127 121 128 CONECT 128 127 129 133 CONECT 129 128 130 220 CONECT 130 129 131 3 CONECT 131 130 132 221 CONECT 132 131 133 222 CONECT 133 132 134 128 CONECT 134 133 223 CONECT 135 1 CONECT 136 1 CONECT 137 1 CONECT 138 2 CONECT 139 3 CONECT 140 6 CONECT 141 7 CONECT 142 10 CONECT 143 11 CONECT 144 14 CONECT 145 15 CONECT 146 18 CONECT 147 19 CONECT 148 22 CONECT 149 23 CONECT 150 26 CONECT 151 27 CONECT 152 30 CONECT 153 32 CONECT 154 34 CONECT 155 35 CONECT 156 37 CONECT 157 40 CONECT 158 42 CONECT 159 47 CONECT 160 49 CONECT 161 50 CONECT 162 50 CONECT 163 51 CONECT 164 52 CONECT 165 53 CONECT 166 54 CONECT 167 55 CONECT 168 56 CONECT 169 57 CONECT 170 58 CONECT 171 60 CONECT 172 62 CONECT 173 65 CONECT 174 66 CONECT 175 67 CONECT 176 68 CONECT 177 69 CONECT 178 70 CONECT 179 71 CONECT 180 74 CONECT 181 74 CONECT 182 75 CONECT 183 75 CONECT 184 76 CONECT 185 76 CONECT 186 77 CONECT 187 77 CONECT 188 78 CONECT 189 78 CONECT 190 79 CONECT 191 80 CONECT 192 80 CONECT 193 80 CONECT 194 81 CONECT 195 81 CONECT 196 81 CONECT 197 83 CONECT 198 89 CONECT 199 92 CONECT 200 94 CONECT 201 98 CONECT 202 100 CONECT 203 101 CONECT 204 101 CONECT 205 102 CONECT 206 103 CONECT 207 104 CONECT 208 105 CONECT 209 106 CONECT 210 107 CONECT 211 108 CONECT 212 111 CONECT 213 112 CONECT 214 114 CONECT 215 117 CONECT 216 118 CONECT 217 120 CONECT 218 122 CONECT 219 124 CONECT 220 129 CONECT 221 131 CONECT 222 132 CONECT 223 134 MASTER 0 0 0 0 0 0 0 0 223 0 472 0 END SMILES for NP0008249 (MM 55266)[H]OC(=O)[C@]1([H])O[C@@]([H])(O[C@]2([H])C3=C([H])C(Cl)=C(OC4=C(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])C5=C([H])C(=C4[H])[C@]([H])(N([H])C(=O)[C@@]4([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C6=C([H])C(OC7=C([H])C(O[H])=C(Cl)C4=C7[H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])C4=C([H])C([H])=C(O5)C(Cl)=C4[H])C(=O)N([H])[C@]4([H])C5=C([H])C(Cl)=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[H])C(=C5[H])C5=C(O[H])C([H])=C(O[H])C([H])=C5[C@]([H])(N([H])C(=O)[C@@]2([H])N([H])C4=O)C(=O)O[H])C(Cl)=C3[H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0008249 (MM 55266)InChI=1S/C86H89Cl5N8O35/c1-27(2)7-5-4-6-8-51(106)93-60-65(110)68(113)75(83(124)125)134-84(60)131-71-32-16-40(89)73(41(90)17-32)128-48-20-31-19-47(74(48)133-86-70(115)67(112)64(109)50(26-101)130-86)127-45-12-10-29(14-38(45)87)62(107)59-80(120)96-57(37-23-34(24-44(105)53(37)91)126-46-18-28(9-11-42(46)103)54(92-3)76(116)98-59)79(119)95-56(31)77(117)94-55-30-13-36(72(39(88)15-30)132-85-69(114)66(111)63(108)49(25-100)129-85)52-35(21-33(102)22-43(52)104)58(82(122)123)97-81(121)61(71)99-78(55)118/h9-24,27,49-50,54-71,75,84-86,92,100-105,107-115H,4-8,25-26H2,1-3H3,(H,93,106)(H,94,117)(H,95,119)(H,96,120)(H,97,121)(H,98,116)(H,99,118)(H,122,123)(H,124,125)/t49-,50+,54+,55-,56+,57+,58+,59+,60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,75-,84-,85-,86-/m1/s1 3D Structure for NP0008249 (MM 55266) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C86H89Cl5N8O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1971.9300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1968.38730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,18R,19S,22S,37S,40R,52S)-2-{[(2R,3R,4S,5R,6R)-6-carboxy-4,5-dihydroxy-3-(7-methyloctanamido)oxan-2-yl]oxy}-5,32,43,63,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-64-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,18R,19S,22S,37S,40R,52S)-2-{[(2R,3R,4S,5R,6R)-6-carboxy-4,5-dihydroxy-3-(7-methyloctanamido)oxan-2-yl]oxy}-5,32,43,63,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-64-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@H]1C2=CC(OC3=CC(O)=C(Cl)C(=C3)[C@@H]3NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(OC4=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]5O)C5=CC(=C4)[C@H](NC3=O)C(=O)N[C@@H]3C4=CC(Cl)=C(O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)C(=C4)C4=C(O)C=C(O)C=C4[C@H](NC(=O)[C@@H](NC3=O)[C@H](O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3NC(=O)CCCCCC(C)C)C(O)=O)C3=CC(Cl)=C(O5)C(Cl)=C3)C(O)=O)C=C1)=C(O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C86H89Cl5N8O35/c1-27(2)7-5-4-6-8-51(106)93-60-65(110)68(113)75(83(124)125)134-84(60)131-71-32-16-40(89)73(41(90)17-32)128-48-20-31-19-47(74(48)133-86-70(115)67(112)64(109)50(26-101)130-86)127-45-12-10-29(14-38(45)87)62(107)59-80(120)96-57(37-23-34(24-44(105)53(37)91)126-46-18-28(9-11-42(46)103)54(92-3)76(116)98-59)79(119)95-56(31)77(117)94-55-30-13-36(72(39(88)15-30)132-85-69(114)66(111)63(108)49(25-100)129-85)52-35(21-33(102)22-43(52)104)58(82(122)123)97-81(121)61(71)99-78(55)118/h9-24,27,49-50,54-71,75,84-86,92,100-105,107-115H,4-8,25-26H2,1-3H3,(H,93,106)(H,94,117)(H,95,119)(H,96,120)(H,97,121)(H,98,116)(H,99,118)(H,122,123)(H,124,125)/t49-,50+,54+,55-,56+,57+,58+,59+,60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,75-,84-,85-,86-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KAEGQLAGEKEXIX-ONLGDKFQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020657 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017124 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442921 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588916 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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