Showing NP-Card for MM 55268 (NP0008250)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:59:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008250 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MM 55268 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | MM 55268 is found in Amycolatopsis and Amycolatopsis sp. NCIB 40089. It was first documented in 1991 (PMID: 1917694). Based on a literature review very few articles have been published on (1S,2S,18R,19R,22R,34R,37R,40S)-2-{[(2R,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(1-hydroxydecylidene)amino]oxan-2-yl]oxy}-5,15,32,43,65-pentachloro-18,21,26,31,35,38,47,49,54,56,59-undecahydroxy-22-(methylamino)-44,64-bis({[(2S,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[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008250 (MM 55268)
Mrv1652307012119543D
226239 0 0 0 0 999 V2000
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135226 1 0 0 0 0
M END
3D MOL for NP0008250 (MM 55268)
RDKit 3D
226239 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0008250 (MM 55268)
Mrv1652307012119543D
226239 0 0 0 0 999 V2000
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58 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
77 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
97 99 1 0 0 0 0
96100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
105107 2 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 2 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
118121 1 0 0 0 0
121122 1 0 0 0 0
121123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
125126 1 0 0 0 0
14127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 2 0 0 0 0
129131 1 0 0 0 0
128132 1 0 0 0 0
132133 1 0 0 0 0
132134 1 0 0 0 0
134135 1 0 0 0 0
134 13 1 0 0 0 0
92 16 1 0 0 0 0
107100 1 0 0 0 0
114108 1 0 0 0 0
125116 1 0 0 0 0
24 17 1 0 0 0 0
31 26 1 0 0 0 0
42 33 1 0 0 0 0
50 45 1 0 0 0 0
79 54 1 0 0 0 0
110 88 1 0 0 0 0
84 28 1 0 0 0 0
67 61 1 0 0 0 0
76 69 1 0 0 0 0
1136 1 0 0 0 0
1137 1 0 0 0 0
1138 1 0 0 0 0
2139 1 0 0 0 0
2140 1 0 0 0 0
3141 1 0 0 0 0
3142 1 0 0 0 0
4143 1 0 0 0 0
4144 1 0 0 0 0
5145 1 0 0 0 0
5146 1 0 0 0 0
6147 1 0 0 0 0
6148 1 0 0 0 0
7149 1 0 0 0 0
7150 1 0 0 0 0
8151 1 0 0 0 0
8152 1 0 0 0 0
9153 1 0 0 0 0
9154 1 0 0 0 0
12155 1 0 0 0 0
13156 1 1 0 0 0
14157 1 1 0 0 0
16158 1 1 0 0 0
18159 1 0 0 0 0
24160 1 0 0 0 0
27161 1 0 0 0 0
29162 1 0 0 0 0
33163 1 6 0 0 0
35164 1 1 0 0 0
36165 1 0 0 0 0
36166 1 0 0 0 0
37167 1 0 0 0 0
38168 1 6 0 0 0
39169 1 0 0 0 0
40170 1 1 0 0 0
41171 1 0 0 0 0
42172 1 1 0 0 0
43173 1 0 0 0 0
46174 1 0 0 0 0
47175 1 0 0 0 0
49176 1 0 0 0 0
52177 1 1 0 0 0
53178 1 0 0 0 0
54179 1 1 0 0 0
55180 1 0 0 0 0
58181 1 6 0 0 0
59182 1 0 0 0 0
60183 1 0 0 0 0
60184 1 0 0 0 0
60185 1 0 0 0 0
62186 1 0 0 0 0
63187 1 0 0 0 0
65188 1 0 0 0 0
67189 1 0 0 0 0
70190 1 0 0 0 0
72191 1 0 0 0 0
76192 1 0 0 0 0
77193 1 6 0 0 0
78194 1 0 0 0 0
83195 1 0 0 0 0
84196 1 1 0 0 0
87197 1 0 0 0 0
88198 1 1 0 0 0
91199 1 0 0 0 0
92200 1 6 0 0 0
95201 1 0 0 0 0
96202 1 6 0 0 0
99203 1 0 0 0 0
101204 1 0 0 0 0
103205 1 0 0 0 0
104206 1 0 0 0 0
106207 1 0 0 0 0
109208 1 0 0 0 0
111209 1 0 0 0 0
116210 1 6 0 0 0
118211 1 6 0 0 0
119212 1 0 0 0 0
119213 1 0 0 0 0
120214 1 0 0 0 0
121215 1 6 0 0 0
122216 1 0 0 0 0
123217 1 1 0 0 0
124218 1 0 0 0 0
125219 1 6 0 0 0
126220 1 0 0 0 0
128221 1 6 0 0 0
131222 1 0 0 0 0
132223 1 1 0 0 0
133224 1 0 0 0 0
134225 1 6 0 0 0
135226 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008250
> <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([H])C5=C([H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@@]([H])(O[H])[C@@]6([H])N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C7=C([H])C([H])=C(O[H])C(OC8=C([H])C(O[H])=C(Cl)C(=C8[H])[C@@]([H])(N([H])C6=O)C(=O)N([H])[C@@]5([H])C(=O)N([H])[C@@]5([H])C6=C([H])C(Cl)=C(O[C@]8([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])C(=C6[H])C6=C(O[H])C([H])=C(O[H])C([H])=C6[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C5=O)C(=O)O[H])=C7[H])=C4O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])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])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C87H91Cl5N8O35/c1-3-4-5-6-7-8-9-10-52(107)94-61-66(111)69(114)76(84(125)126)135-85(61)132-72-33-18-41(90)74(42(91)19-33)129-49-22-32-21-48(75(49)134-87-71(116)68(113)65(110)51(28-102)131-87)128-46-14-12-30(16-39(46)88)63(108)60-81(121)97-58(38-25-35(26-45(106)54(38)92)127-47-20-29(11-13-43(47)104)55(93-2)77(117)99-60)80(120)96-57(32)78(118)95-56-31-15-37(73(40(89)17-31)133-86-70(115)67(112)64(109)50(27-101)130-86)53-36(23-34(103)24-44(53)105)59(83(123)124)98-82(122)62(72)100-79(56)119/h11-26,50-51,55-72,76,85-87,93,101-106,108-116H,3-10,27-28H2,1-2H3,(H,94,107)(H,95,118)(H,96,120)(H,97,121)(H,98,122)(H,99,117)(H,100,119)(H,123,124)(H,125,126)/t50-,51-,55+,56-,57+,58+,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69-,70+,71+,72-,76-,85+,86-,87-/m0/s1
> <INCHI_KEY>
YMMGERHTUDYWJN-DXDAXJJZSA-N
> <FORMULA>
C87H91Cl5N8O35
> <MOLECULAR_WEIGHT>
1985.96
> <EXACT_MASS>
1982.4029452
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
226
> <JCHEM_AVERAGE_POLARIZABILITY>
191.5086732296958
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,18R,19R,22R,34R,37R,40S,52R)-2-{[(2R,3R,4R,5S,6S)-6-carboxy-3-decanamido-4,5-dihydroxyoxan-2-yl]oxy}-5,32,43,63,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44,64-bis({[(2S,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-3,5,8,10,12(64),14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <ALOGPS_LOGP>
3.45
> <JCHEM_LOGP>
-0.7917835916667109
> <ALOGPS_LOGS>
-4.00
> <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>
676.85
> <JCHEM_REFRACTIVITY>
460.0699999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.00e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,18R,19R,22R,34R,37R,40S,52R)-2-{[(2R,3R,4R,5S,6S)-6-carboxy-3-decanamido-4,5-dihydroxyoxan-2-yl]oxy}-5,32,43,63,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44,64-bis({[(2S,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-3,5,8,10,12(64),14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008250 (MM 55268)
RDKit 3D
226239 0 0 0 0 0 0 0 0999 V2000
-8.6956 -7.0927 -2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9593 -5.7995 -2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2373 -5.0615 -4.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5770 -2.9991 -5.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7749 -1.7740 -5.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0663 -0.7122 -4.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0622 0.3610 -4.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1382 1.5804 -3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 2.4463 -4.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2692 1.9552 -5.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7213 3.6950 -3.5120 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 4.4633 -3.9439 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3146 3.6076 -3.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6067 3.7818 -2.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 2.8958 -1.5138 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6100 1.4110 -1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 0.4305 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 -0.9683 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3457 -2.0044 -0.5824 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -1.2158 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 -0.2360 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 -0.3349 -2.9587 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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0.5509 -2.8471 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2939 -1.9114 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 -2.2364 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 -3.5546 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 -4.4761 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1728 -5.9124 1.6714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4895 -6.5947 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 -7.0045 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1205 -7.5699 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 -7.6791 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5908 -7.2736 2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 -6.7056 2.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -6.4143 4.3667 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4691 -7.9078 0.7391 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7659 -9.1127 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9895 -6.7866 -0.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1282 -7.4752 -1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0456 -8.2416 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8613 -9.5404 -2.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2961 -7.8926 -2.9138 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3758 -8.6536 -2.3634 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5635 -8.3060 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4915 -6.4731 -3.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3627 -6.2281 -4.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3959 -4.9797 -5.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5599 -3.9209 -4.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5936 -2.6424 -4.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6855 -4.1470 -2.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6642 -5.3850 -2.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7970 -2.8657 -2.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9608 -2.6603 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7088 -2.1801 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1192 -1.9718 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8709 -1.4917 2.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7583 -2.2795 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2040 -2.0104 2.8983 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.9831 -2.7595 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6310 -2.9446 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 -3.2046 0.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4288 -4.6643 0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9814 -5.6838 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5111 -5.7640 -1.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0307 -2.7394 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 -3.6464 2.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 -1.6209 2.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 -1.2176 2.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7120 0.2090 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 0.8385 2.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6737 1.0394 1.6297 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5131 1.6069 2.1786 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7830 1.4606 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 0.1794 1.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 2.2818 0.8251 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 3.3505 -0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3692 4.4878 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 4.4159 0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 5.6318 0.9183 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7612 6.4056 0.2413 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3666 7.1484 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 7.1492 -1.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 7.8690 -1.7861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 7.3125 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 8.6373 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8001 9.5032 1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 10.8542 1.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 9.0199 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3032 7.6865 3.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 7.2469 4.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 6.7885 2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4765 5.3755 2.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 4.2045 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 2.9956 2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 3.0065 4.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 4.1924 4.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 3.9764 6.3952 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 5.4023 4.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2768 6.4742 4.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 7.2509 5.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2818 8.4180 4.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 9.2775 4.6184 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3503 9.0663 3.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 7.7867 3.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 9.4649 5.9605 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5131 10.6352 6.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 8.3120 6.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8054 7.3953 6.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 7.7299 6.6793 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0418 6.9129 7.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 3.5897 -4.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 4.7721 -5.3167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2687 5.6852 -4.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 5.4302 -3.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 6.9349 -5.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 5.5341 -5.8001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2941 5.8047 -7.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6086 4.7146 -5.4344 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7770 5.3402 -5.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3703 -7.2286 -3.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0188 -7.9774 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3372 -7.1845 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8799 -6.0344 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2674 -5.1349 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3061 -4.8250 -4.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9211 -5.6354 -4.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3541 -4.0921 -3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008250 (MM 55268)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 -8.696 -7.093 -2.677 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.959 -5.800 -2.781 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.237 -5.061 -4.070 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.397 -3.787 -4.032 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.577 -2.999 -5.318 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.775 -1.774 -5.393 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.066 -0.712 -4.340 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.062 0.361 -4.588 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.138 1.580 -3.718 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.999 2.446 -4.104 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.269 1.955 -5.032 0.00 0.00 O+0 HETATM 12 N UNK 0 -4.721 3.695 -3.512 0.00 0.00 N+0 HETATM 13 C UNK 0 -3.519 4.463 -3.944 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.315 3.608 -3.675 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.607 3.782 -2.486 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.083 2.896 -1.514 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.610 1.411 -1.750 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.415 0.431 -1.267 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.975 -0.968 -1.192 0.00 0.00 C+0 HETATM 20 Cl UNK 0 -3.346 -2.004 -0.582 0.00 0.00 Cl+0 HETATM 21 C UNK 0 -0.751 -1.216 -1.618 0.00 0.00 C+0 HETATM 22 C UNK 0 0.042 -0.236 -2.124 0.00 0.00 C+0 HETATM 23 Cl UNK 0 1.654 -0.335 -2.959 0.00 0.00 Cl+0 HETATM 24 C UNK 0 -0.383 1.140 -2.200 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.266 -2.583 -1.453 0.00 0.00 O+0 HETATM 26 C UNK 0 0.551 -2.847 -0.261 0.00 0.00 C+0 HETATM 27 C UNK 0 1.294 -1.911 0.391 0.00 0.00 C+0 HETATM 28 C UNK 0 2.034 -2.236 1.568 0.00 0.00 C+0 HETATM 29 C UNK 0 1.990 -3.555 2.036 0.00 0.00 C+0 HETATM 30 C UNK 0 1.252 -4.476 1.340 0.00 0.00 C+0 HETATM 31 C UNK 0 0.525 -4.140 0.205 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.226 -5.173 -0.431 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.590 -5.261 -0.056 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.685 -4.811 1.310 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.652 -5.492 2.006 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.076 -4.648 3.183 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.586 -3.424 2.675 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.898 -5.740 1.155 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.885 -6.203 2.038 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.561 -6.790 0.125 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.328 -6.746 -1.017 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.071 -6.651 -0.144 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.839 -7.215 -1.389 0.00 0.00 O+0 HETATM 44 O UNK 0 1.173 -5.912 1.671 0.00 0.00 O+0 HETATM 45 C UNK 0 2.490 -6.595 1.541 0.00 0.00 C+0 HETATM 46 C UNK 0 2.820 -7.005 0.304 0.00 0.00 C+0 HETATM 47 C UNK 0 4.120 -7.570 0.062 0.00 0.00 C+0 HETATM 48 C UNK 0 5.003 -7.679 1.105 0.00 0.00 C+0 HETATM 49 C UNK 0 4.591 -7.274 2.342 0.00 0.00 C+0 HETATM 50 C UNK 0 3.277 -6.706 2.605 0.00 0.00 C+0 HETATM 51 Cl UNK 0 2.992 -6.414 4.367 0.00 0.00 Cl+0 HETATM 52 C UNK 0 6.469 -7.908 0.739 0.00 0.00 C+0 HETATM 53 O UNK 0 6.766 -9.113 0.184 0.00 0.00 O+0 HETATM 54 C UNK 0 6.989 -6.787 -0.233 0.00 0.00 C+0 HETATM 55 N UNK 0 7.128 -7.475 -1.509 0.00 0.00 N+0 HETATM 56 C UNK 0 8.046 -8.242 -2.178 0.00 0.00 C+0 HETATM 57 O UNK 0 7.861 -9.540 -2.233 0.00 0.00 O+0 HETATM 58 C UNK 0 9.296 -7.893 -2.914 0.00 0.00 C+0 HETATM 59 N UNK 0 10.376 -8.654 -2.363 0.00 0.00 N+0 HETATM 60 C UNK 0 10.563 -8.306 -0.969 0.00 0.00 C+0 HETATM 61 C UNK 0 9.492 -6.473 -3.259 0.00 0.00 C+0 HETATM 62 C UNK 0 9.363 -6.228 -4.652 0.00 0.00 C+0 HETATM 63 C UNK 0 9.396 -4.980 -5.226 0.00 0.00 C+0 HETATM 64 C UNK 0 9.560 -3.921 -4.373 0.00 0.00 C+0 HETATM 65 O UNK 0 9.594 -2.642 -4.946 0.00 0.00 O+0 HETATM 66 C UNK 0 9.685 -4.147 -2.991 0.00 0.00 C+0 HETATM 67 C UNK 0 9.664 -5.385 -2.421 0.00 0.00 C+0 HETATM 68 O UNK 0 9.797 -2.866 -2.300 0.00 0.00 O+0 HETATM 69 C UNK 0 8.961 -2.660 -1.120 0.00 0.00 C+0 HETATM 70 C UNK 0 9.709 -2.180 -0.065 0.00 0.00 C+0 HETATM 71 C UNK 0 9.119 -1.972 1.166 0.00 0.00 C+0 HETATM 72 O UNK 0 9.871 -1.492 2.223 0.00 0.00 O+0 HETATM 73 C UNK 0 7.758 -2.280 1.244 0.00 0.00 C+0 HETATM 74 Cl UNK 0 7.204 -2.010 2.898 0.00 0.00 Cl+0 HETATM 75 C UNK 0 6.983 -2.760 0.194 0.00 0.00 C+0 HETATM 76 C UNK 0 7.631 -2.945 -1.043 0.00 0.00 C+0 HETATM 77 C UNK 0 5.638 -3.205 0.544 0.00 0.00 C+0 HETATM 78 N UNK 0 5.429 -4.664 0.367 0.00 0.00 N+0 HETATM 79 C UNK 0 5.981 -5.684 -0.380 0.00 0.00 C+0 HETATM 80 O UNK 0 5.511 -5.764 -1.620 0.00 0.00 O+0 HETATM 81 C UNK 0 5.031 -2.739 1.831 0.00 0.00 C+0 HETATM 82 O UNK 0 5.261 -3.646 2.742 0.00 0.00 O+0 HETATM 83 N UNK 0 4.325 -1.621 2.188 0.00 0.00 N+0 HETATM 84 C UNK 0 2.900 -1.218 2.267 0.00 0.00 C+0 HETATM 85 C UNK 0 2.712 0.209 2.053 0.00 0.00 C+0 HETATM 86 O UNK 0 3.846 0.839 2.353 0.00 0.00 O+0 HETATM 87 N UNK 0 1.674 1.039 1.630 0.00 0.00 N+0 HETATM 88 C UNK 0 0.513 1.607 2.179 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.783 1.461 1.443 0.00 0.00 C+0 HETATM 90 O UNK 0 -1.060 0.179 1.457 0.00 0.00 O+0 HETATM 91 N UNK 0 -1.667 2.282 0.825 0.00 0.00 N+0 HETATM 92 C UNK 0 -1.648 3.350 -0.186 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.369 4.488 0.399 0.00 0.00 C+0 HETATM 94 O UNK 0 -3.629 4.416 0.435 0.00 0.00 O+0 HETATM 95 N UNK 0 -1.746 5.632 0.918 0.00 0.00 N+0 HETATM 96 C UNK 0 -0.761 6.406 0.241 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.367 7.148 -0.884 0.00 0.00 C+0 HETATM 98 O UNK 0 -2.610 7.149 -1.076 0.00 0.00 O+0 HETATM 99 O UNK 0 -0.604 7.869 -1.786 0.00 0.00 O+0 HETATM 100 C UNK 0 -0.030 7.313 1.188 0.00 0.00 C+0 HETATM 101 C UNK 0 0.064 8.637 0.859 0.00 0.00 C+0 HETATM 102 C UNK 0 0.800 9.503 1.689 0.00 0.00 C+0 HETATM 103 O UNK 0 0.898 10.854 1.355 0.00 0.00 O+0 HETATM 104 C UNK 0 1.392 9.020 2.780 0.00 0.00 C+0 HETATM 105 C UNK 0 1.303 7.686 3.122 0.00 0.00 C+0 HETATM 106 O UNK 0 1.938 7.247 4.254 0.00 0.00 O+0 HETATM 107 C UNK 0 0.588 6.789 2.341 0.00 0.00 C+0 HETATM 108 C UNK 0 0.477 5.375 2.812 0.00 0.00 C+0 HETATM 109 C UNK 0 0.726 4.205 2.108 0.00 0.00 C+0 HETATM 110 C UNK 0 0.489 2.996 2.738 0.00 0.00 C+0 HETATM 111 C UNK 0 0.021 3.006 4.062 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.219 4.192 4.752 0.00 0.00 C+0 HETATM 113 Cl UNK 0 -0.800 3.976 6.395 0.00 0.00 Cl+0 HETATM 114 C UNK 0 0.000 5.402 4.149 0.00 0.00 C+0 HETATM 115 O UNK 0 -0.277 6.474 4.913 0.00 0.00 O+0 HETATM 116 C UNK 0 -1.327 7.251 5.265 0.00 0.00 C+0 HETATM 117 O UNK 0 -1.282 8.418 4.509 0.00 0.00 O+0 HETATM 118 C UNK 0 -2.326 9.277 4.618 0.00 0.00 C+0 HETATM 119 C UNK 0 -3.350 9.066 3.505 0.00 0.00 C+0 HETATM 120 O UNK 0 -3.873 7.787 3.517 0.00 0.00 O+0 HETATM 121 C UNK 0 -2.930 9.465 5.960 0.00 0.00 C+0 HETATM 122 O UNK 0 -2.513 10.635 6.592 0.00 0.00 O+0 HETATM 123 C UNK 0 -2.794 8.312 6.901 0.00 0.00 C+0 HETATM 124 O UNK 0 -3.805 7.395 6.829 0.00 0.00 O+0 HETATM 125 C UNK 0 -1.401 7.730 6.679 0.00 0.00 C+0 HETATM 126 O UNK 0 -1.042 6.913 7.686 0.00 0.00 O+0 HETATM 127 O UNK 0 -1.470 3.590 -4.734 0.00 0.00 O+0 HETATM 128 C UNK 0 -1.128 4.772 -5.317 0.00 0.00 C+0 HETATM 129 C UNK 0 -0.269 5.685 -4.561 0.00 0.00 C+0 HETATM 130 O UNK 0 0.194 5.430 -3.421 0.00 0.00 O+0 HETATM 131 O UNK 0 0.102 6.935 -5.089 0.00 0.00 O+0 HETATM 132 C UNK 0 -2.352 5.534 -5.800 0.00 0.00 C+0 HETATM 133 O UNK 0 -2.294 5.805 -7.160 0.00 0.00 O+0 HETATM 134 C UNK 0 -3.609 4.715 -5.434 0.00 0.00 C+0 HETATM 135 O UNK 0 -4.777 5.340 -5.818 0.00 0.00 O+0 HETATM 136 H UNK 0 -9.370 -7.229 -3.564 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.019 -7.977 -2.705 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.337 -7.184 -1.797 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.880 -6.034 -2.674 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.267 -5.135 -1.941 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.306 -4.825 -4.169 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.921 -5.635 -4.964 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.354 -4.092 -3.942 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.785 -3.186 -3.196 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.229 -3.690 -6.133 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.673 -2.832 -5.539 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.686 -1.942 -5.405 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.000 -1.281 -6.391 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.081 -0.321 -4.549 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.065 -1.118 -3.328 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.062 -0.134 -4.532 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.153 0.674 -5.664 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.058 1.352 -2.635 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.082 2.094 -3.963 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.292 4.132 -2.794 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.539 5.411 -3.426 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.790 2.548 -3.592 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.160 2.888 -1.725 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.456 0.358 -0.860 0.00 0.00 H+0 HETATM 160 H UNK 0 0.450 1.761 -2.651 0.00 0.00 H+0 HETATM 161 H UNK 0 1.444 -0.865 -0.035 0.00 0.00 H+0 HETATM 162 H UNK 0 2.433 -3.915 3.040 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.103 -4.481 -0.614 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.286 -6.454 2.429 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.935 -5.102 3.747 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.297 -4.504 3.936 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.428 -2.736 3.356 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.237 -4.802 0.728 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.664 -5.585 2.008 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.713 -7.780 0.610 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.054 -7.415 -0.940 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.556 -7.226 0.686 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.256 -8.091 -1.457 0.00 0.00 H+0 HETATM 174 H UNK 0 2.189 -7.021 -0.645 0.00 0.00 H+0 HETATM 175 H UNK 0 4.075 -7.887 -1.018 0.00 0.00 H+0 HETATM 176 H UNK 0 5.071 -7.311 3.347 0.00 0.00 H+0 HETATM 177 H UNK 0 7.188 -7.814 1.558 0.00 0.00 H+0 HETATM 178 H UNK 0 6.016 -9.668 -0.101 0.00 0.00 H+0 HETATM 179 H UNK 0 7.923 -6.452 0.182 0.00 0.00 H+0 HETATM 180 H UNK 0 6.186 -7.343 -2.054 0.00 0.00 H+0 HETATM 181 H UNK 0 9.196 -8.438 -3.948 0.00 0.00 H+0 HETATM 182 H UNK 0 11.238 -8.378 -2.878 0.00 0.00 H+0 HETATM 183 H UNK 0 9.605 -8.134 -0.422 0.00 0.00 H+0 HETATM 184 H UNK 0 11.170 -7.381 -0.845 0.00 0.00 H+0 HETATM 185 H UNK 0 11.192 -9.084 -0.418 0.00 0.00 H+0 HETATM 186 H UNK 0 9.223 -7.059 -5.367 0.00 0.00 H+0 HETATM 187 H UNK 0 9.290 -4.835 -6.296 0.00 0.00 H+0 HETATM 188 H UNK 0 9.712 -1.823 -4.370 0.00 0.00 H+0 HETATM 189 H UNK 0 9.851 -5.535 -1.302 0.00 0.00 H+0 HETATM 190 H UNK 0 10.780 -1.918 -0.107 0.00 0.00 H+0 HETATM 191 H UNK 0 9.491 -1.332 3.144 0.00 0.00 H+0 HETATM 192 H UNK 0 7.066 -3.220 -1.991 0.00 0.00 H+0 HETATM 193 H UNK 0 4.901 -2.752 -0.206 0.00 0.00 H+0 HETATM 194 H UNK 0 4.604 -4.868 0.980 0.00 0.00 H+0 HETATM 195 H UNK 0 4.833 -0.740 2.541 0.00 0.00 H+0 HETATM 196 H UNK 0 2.696 -1.182 3.403 0.00 0.00 H+0 HETATM 197 H UNK 0 1.805 1.366 0.595 0.00 0.00 H+0 HETATM 198 H UNK 0 0.336 0.918 3.082 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.715 2.144 1.121 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.590 3.701 -0.346 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.033 5.963 1.907 0.00 0.00 H+0 HETATM 202 H UNK 0 0.051 5.798 -0.215 0.00 0.00 H+0 HETATM 203 H UNK 0 0.403 7.745 -1.707 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.403 9.094 0.006 0.00 0.00 H+0 HETATM 205 H UNK 0 1.417 11.498 1.931 0.00 0.00 H+0 HETATM 206 H UNK 0 1.957 9.687 3.424 0.00 0.00 H+0 HETATM 207 H UNK 0 2.485 7.822 4.880 0.00 0.00 H+0 HETATM 208 H UNK 0 1.175 4.212 1.052 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.170 2.053 4.585 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.352 6.851 4.978 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.884 10.306 4.363 0.00 0.00 H+0 HETATM 212 H UNK 0 -2.902 9.255 2.513 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.199 9.774 3.600 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.835 7.728 3.604 0.00 0.00 H+0 HETATM 215 H UNK 0 -4.037 9.610 5.790 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.406 10.423 7.552 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.773 8.731 7.959 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.303 7.296 7.679 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.712 8.631 6.754 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.755 6.333 8.058 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.571 4.485 -6.263 0.00 0.00 H+0 HETATM 222 H UNK 0 -0.404 7.795 -4.917 0.00 0.00 H+0 HETATM 223 H UNK 0 -2.427 6.471 -5.257 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.141 5.722 -7.635 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.460 3.776 -6.043 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.355 4.643 -6.266 0.00 0.00 H+0 CONECT 1 2 136 137 138 CONECT 2 1 3 139 140 CONECT 3 2 4 141 142 CONECT 4 3 5 143 144 CONECT 5 4 6 145 146 CONECT 6 5 7 147 148 CONECT 7 6 8 149 150 CONECT 8 7 9 151 152 CONECT 9 8 10 153 154 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 155 CONECT 13 12 14 134 156 CONECT 14 13 15 127 157 CONECT 15 14 16 CONECT 16 15 17 92 158 CONECT 17 16 18 24 CONECT 18 17 19 159 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 17 160 CONECT 25 21 26 CONECT 26 25 27 31 CONECT 27 26 28 161 CONECT 28 27 29 84 CONECT 29 28 30 162 CONECT 30 29 31 44 CONECT 31 30 32 26 CONECT 32 31 33 CONECT 33 32 34 42 163 CONECT 34 33 35 CONECT 35 34 36 38 164 CONECT 36 35 37 165 166 CONECT 37 36 167 CONECT 38 35 39 40 168 CONECT 39 38 169 CONECT 40 38 41 42 170 CONECT 41 40 171 CONECT 42 40 43 33 172 CONECT 43 42 173 CONECT 44 30 45 CONECT 45 44 46 50 CONECT 46 45 47 174 CONECT 47 46 48 175 CONECT 48 47 49 52 CONECT 49 48 50 176 CONECT 50 49 51 45 CONECT 51 50 CONECT 52 48 53 54 177 CONECT 53 52 178 CONECT 54 52 55 79 179 CONECT 55 54 56 180 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 61 181 CONECT 59 58 60 182 CONECT 60 59 183 184 185 CONECT 61 58 62 67 CONECT 62 61 63 186 CONECT 63 62 64 187 CONECT 64 63 65 66 CONECT 65 64 188 CONECT 66 64 67 68 CONECT 67 66 61 189 CONECT 68 66 69 CONECT 69 68 70 76 CONECT 70 69 71 190 CONECT 71 70 72 73 CONECT 72 71 191 CONECT 73 71 74 75 CONECT 74 73 CONECT 75 73 76 77 CONECT 76 75 69 192 CONECT 77 75 78 81 193 CONECT 78 77 79 194 CONECT 79 78 80 54 CONECT 80 79 CONECT 81 77 82 83 CONECT 82 81 CONECT 83 81 84 195 CONECT 84 83 85 28 196 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 197 CONECT 88 87 89 110 198 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 199 CONECT 92 91 93 16 200 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 201 CONECT 96 95 97 100 202 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 203 CONECT 100 96 101 107 CONECT 101 100 102 204 CONECT 102 101 103 104 CONECT 103 102 205 CONECT 104 102 105 206 CONECT 105 104 106 107 CONECT 106 105 207 CONECT 107 105 108 100 CONECT 108 107 109 114 CONECT 109 108 110 208 CONECT 110 109 111 88 CONECT 111 110 112 209 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 108 CONECT 115 114 116 CONECT 116 115 117 125 210 CONECT 117 116 118 CONECT 118 117 119 121 211 CONECT 119 118 120 212 213 CONECT 120 119 214 CONECT 121 118 122 123 215 CONECT 122 121 216 CONECT 123 121 124 125 217 CONECT 124 123 218 CONECT 125 123 126 116 219 CONECT 126 125 220 CONECT 127 14 128 CONECT 128 127 129 132 221 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 222 CONECT 132 128 133 134 223 CONECT 133 132 224 CONECT 134 132 135 13 225 CONECT 135 134 226 CONECT 136 1 CONECT 137 1 CONECT 138 1 CONECT 139 2 CONECT 140 2 CONECT 141 3 CONECT 142 3 CONECT 143 4 CONECT 144 4 CONECT 145 5 CONECT 146 5 CONECT 147 6 CONECT 148 6 CONECT 149 7 CONECT 150 7 CONECT 151 8 CONECT 152 8 CONECT 153 9 CONECT 154 9 CONECT 155 12 CONECT 156 13 CONECT 157 14 CONECT 158 16 CONECT 159 18 CONECT 160 24 CONECT 161 27 CONECT 162 29 CONECT 163 33 CONECT 164 35 CONECT 165 36 CONECT 166 36 CONECT 167 37 CONECT 168 38 CONECT 169 39 CONECT 170 40 CONECT 171 41 CONECT 172 42 CONECT 173 43 CONECT 174 46 CONECT 175 47 CONECT 176 49 CONECT 177 52 CONECT 178 53 CONECT 179 54 CONECT 180 55 CONECT 181 58 CONECT 182 59 CONECT 183 60 CONECT 184 60 CONECT 185 60 CONECT 186 62 CONECT 187 63 CONECT 188 65 CONECT 189 67 CONECT 190 70 CONECT 191 72 CONECT 192 76 CONECT 193 77 CONECT 194 78 CONECT 195 83 CONECT 196 84 CONECT 197 87 CONECT 198 88 CONECT 199 91 CONECT 200 92 CONECT 201 95 CONECT 202 96 CONECT 203 99 CONECT 204 101 CONECT 205 103 CONECT 206 104 CONECT 207 106 CONECT 208 109 CONECT 209 111 CONECT 210 116 CONECT 211 118 CONECT 212 119 CONECT 213 119 CONECT 214 120 CONECT 215 121 CONECT 216 122 CONECT 217 123 CONECT 218 124 CONECT 219 125 CONECT 220 126 CONECT 221 128 CONECT 222 131 CONECT 223 132 CONECT 224 133 CONECT 225 134 CONECT 226 135 MASTER 0 0 0 0 0 0 0 0 226 0 478 0 END SMILES for NP0008250 (MM 55268)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C3=C([H])C(Cl)=C(OC4=C([H])C5=C([H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@@]([H])(O[H])[C@@]6([H])N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C7=C([H])C([H])=C(O[H])C(OC8=C([H])C(O[H])=C(Cl)C(=C8[H])[C@@]([H])(N([H])C6=O)C(=O)N([H])[C@@]5([H])C(=O)N([H])[C@@]5([H])C6=C([H])C(Cl)=C(O[C@]8([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])C(=C6[H])C6=C(O[H])C([H])=C(O[H])C([H])=C6[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C5=O)C(=O)O[H])=C7[H])=C4O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])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])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0008250 (MM 55268)InChI=1S/C87H91Cl5N8O35/c1-3-4-5-6-7-8-9-10-52(107)94-61-66(111)69(114)76(84(125)126)135-85(61)132-72-33-18-41(90)74(42(91)19-33)129-49-22-32-21-48(75(49)134-87-71(116)68(113)65(110)51(28-102)131-87)128-46-14-12-30(16-39(46)88)63(108)60-81(121)97-58(38-25-35(26-45(106)54(38)92)127-47-20-29(11-13-43(47)104)55(93-2)77(117)99-60)80(120)96-57(32)78(118)95-56-31-15-37(73(40(89)17-31)133-86-70(115)67(112)64(109)50(27-101)130-86)53-36(23-34(103)24-44(53)105)59(83(123)124)98-82(122)62(72)100-79(56)119/h11-26,50-51,55-72,76,85-87,93,101-106,108-116H,3-10,27-28H2,1-2H3,(H,94,107)(H,95,118)(H,96,120)(H,97,121)(H,98,122)(H,99,117)(H,100,119)(H,123,124)(H,125,126)/t50-,51-,55+,56-,57+,58+,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69-,70+,71+,72-,76-,85+,86-,87-/m0/s1 3D Structure for NP0008250 (MM 55268) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C87H91Cl5N8O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1985.9600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1982.40295 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,18R,19R,22R,34R,37R,40S,52R)-2-{[(2R,3R,4R,5S,6S)-6-carboxy-3-decanamido-4,5-dihydroxyoxan-2-yl]oxy}-5,32,43,63,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44,64-bis({[(2S,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-3,5,8,10,12(64),14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,18R,19R,22R,34R,37R,40S,52R)-2-{[(2R,3R,4R,5S,6S)-6-carboxy-3-decanamido-4,5-dihydroxyoxan-2-yl]oxy}-5,32,43,63,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44,64-bis({[(2S,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-3,5,8,10,12(64),14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3NC(=O)[C@@H]4NC(=O)[C@H](NC(=O)[C@H](NC)C5=CC(OC6=CC(O)=C(Cl)C4=C6)=C(O)C=C5)[C@H](O)C4=CC(Cl)=C(OC5=C(O[C@@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]6O)C(OC6=C(Cl)C=C1C=C6Cl)=CC3=C5)C=C4)C1=CC(Cl)=C(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)C(=C1)C1=C(O)C=C(O)C=C1C(NC2=O)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C87H91Cl5N8O35/c1-3-4-5-6-7-8-9-10-52(107)94-61-66(111)69(114)76(84(125)126)135-85(61)132-72-33-18-41(90)74(42(91)19-33)129-49-22-32-21-48(75(49)134-87-71(116)68(113)65(110)51(28-102)131-87)128-46-14-12-30(16-39(46)88)63(108)60-81(121)97-58(38-25-35(26-45(106)54(38)92)127-47-20-29(11-13-43(47)104)55(93-2)77(117)99-60)80(120)96-57(32)78(118)95-56-31-15-37(73(40(89)17-31)133-86-70(115)67(112)64(109)50(27-101)130-86)53-36(23-34(103)24-44(53)105)59(83(123)124)98-82(122)62(72)100-79(56)119/h11-26,50-51,55-72,76,85-87,93,101-106,108-116H,3-10,27-28H2,1-2H3,(H,94,107)(H,95,118)(H,96,120)(H,97,121)(H,98,122)(H,99,117)(H,100,119)(H,123,124)(H,125,126)/t50-,51-,55+,56-,57+,58+,59?,60+,61+,62-,63+,64-,65-,66+,67+,68+,69-,70+,71+,72-,76-,85+,86-,87-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YMMGERHTUDYWJN-DXDAXJJZSA-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 | NPA020656 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442920 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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