Showing NP-Card for Tallysomycin A (NP0021769)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:02:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021769 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tallysomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tallysomycin A is found in Actinomycetes No. E465-94, bacterium and Streptoalloteichus hindustanus. Based on a literature review very few articles have been published on 3-amino-6-[({2-[2-(2-{[2-({4-[(2-{[(2-{1-[2-amino-2-(C-hydroxycarbonimidoyl)ethyl]-4-oxoazetidin-2-yl}-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl)(hydroxy)methylidene]amino}-3-[(3-{[3,5-dihydroxy-4-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1,3-dihydroxypentylidene}amino)-1,3-dihydroxybutylidene]amino}-2-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1-hydroxyethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-N-{3-[(4-aminobutyl)amino]propyl}hexanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021769 (Tallysomycin A)
Mrv1652307042108013D
229235 0 0 0 0 999 V2000
-9.0148 -2.4828 -4.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
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92 93 1 0 0 0 0
93 94 1 0 0 0 0
92 95 1 0 0 0 0
95 96 1 0 0 0 0
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97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
103106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
110112 2 0 0 0 0
108113 1 0 0 0 0
113114 1 0 0 0 0
88115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
20 2 1 0 0 0 0
50 42 1 0 0 0 0
84 54 1 0 0 0 0
99 90 1 0 0 0 0
113101 1 0 0 0 0
119115 1 0 0 0 0
82 57 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
4123 1 0 0 0 0
4124 1 0 0 0 0
7125 1 6 0 0 0
8126 1 0 0 0 0
8127 1 0 0 0 0
10128 1 0 0 0 0
10129 1 0 0 0 0
12130 1 0 0 0 0
13131 1 0 0 0 0
13132 1 0 0 0 0
14133 1 6 0 0 0
15134 1 0 0 0 0
15135 1 0 0 0 0
17136 1 0 0 0 0
17137 1 0 0 0 0
23138 1 0 0 0 0
24139 1 1 0 0 0
27140 1 0 0 0 0
28141 1 1 0 0 0
29142 1 0 0 0 0
29143 1 0 0 0 0
29144 1 0 0 0 0
30145 1 6 0 0 0
31146 1 0 0 0 0
32147 1 0 0 0 0
32148 1 0 0 0 0
35149 1 0 0 0 0
36150 1 6 0 0 0
39151 1 0 0 0 0
40152 1 6 0 0 0
42153 1 1 0 0 0
44154 1 1 0 0 0
45155 1 0 0 0 0
45156 1 0 0 0 0
45157 1 0 0 0 0
46158 1 6 0 0 0
47159 1 0 0 0 0
47160 1 0 0 0 0
48161 1 6 0 0 0
49162 1 0 0 0 0
50163 1 1 0 0 0
51164 1 0 0 0 0
52165 1 1 0 0 0
53166 1 0 0 0 0
62167 1 0 0 0 0
63168 1 0 0 0 0
63169 1 0 0 0 0
64170 1 0 0 0 0
64171 1 0 0 0 0
65172 1 0 0 0 0
65173 1 0 0 0 0
66174 1 1 0 0 0
67175 1 0 0 0 0
67176 1 0 0 0 0
68177 1 0 0 0 0
68178 1 0 0 0 0
71179 1 0 0 0 0
72180 1 0 0 0 0
72181 1 0 0 0 0
73182 1 0 0 0 0
73183 1 0 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
75186 1 0 0 0 0
76187 1 0 0 0 0
76188 1 0 0 0 0
77189 1 0 0 0 0
77190 1 0 0 0 0
78191 1 0 0 0 0
78192 1 0 0 0 0
79193 1 0 0 0 0
79194 1 0 0 0 0
80195 1 0 0 0 0
80196 1 0 0 0 0
81197 1 0 0 0 0
83198 1 0 0 0 0
85199 1 6 0 0 0
86200 1 0 0 0 0
86201 1 0 0 0 0
86202 1 0 0 0 0
87203 1 0 0 0 0
88204 1 6 0 0 0
90205 1 6 0 0 0
92206 1 6 0 0 0
93207 1 0 0 0 0
93208 1 0 0 0 0
94209 1 0 0 0 0
95210 1 6 0 0 0
96211 1 0 0 0 0
97212 1 1 0 0 0
98213 1 0 0 0 0
99214 1 6 0 0 0
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103216 1 6 0 0 0
104217 1 0 0 0 0
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105219 1 0 0 0 0
106220 1 1 0 0 0
107221 1 0 0 0 0
108222 1 6 0 0 0
111223 1 0 0 0 0
111224 1 0 0 0 0
113225 1 1 0 0 0
114226 1 0 0 0 0
116227 1 0 0 0 0
118228 1 0 0 0 0
119229 1 0 0 0 0
M END
3D MOL for NP0021769 (Tallysomycin A)
RDKit 3D
229235 0 0 0 0 0 0 0 0999 V2000
-9.0148 -2.4828 -4.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4219 3.2593 1.3645 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8659 3.0064 1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5484 4.0200 1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 3.6452 2.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.7077 4.0502 5.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1183 5.3823 5.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9160 3.1788 4.7865 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7768 3.2569 5.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 3.6585 3.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8060 4.4315 3.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 4.3832 2.6901 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3138 4.4601 1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.1821 1.9770 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3142 1.5636 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2350 0.7214 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9789 -0.4466 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7326 0.4012 6.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 0.7216 7.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
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48 49 1 0
48 50 1 0
50 51 1 0
40 52 1 0
52 53 1 0
52 54 1 0
54 55 2 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
59 81 2 0
81 82 1 0
56 83 2 0
83 84 1 0
36 85 1 0
85 86 1 0
85 87 1 0
24 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
92 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
97 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
103106 1 0
106107 1 0
106108 1 0
108109 1 0
109110 1 0
110111 1 0
110112 2 0
108113 1 0
113114 1 0
88115 1 0
115116 2 0
116117 1 0
117118 2 0
118119 1 0
20 2 1 0
50 42 1 0
84 54 1 0
99 90 1 0
113101 1 0
119115 1 0
82 57 1 0
1120 1 0
1121 1 0
1122 1 0
4123 1 0
4124 1 0
7125 1 6
8126 1 0
8127 1 0
10128 1 0
10129 1 0
12130 1 0
13131 1 0
13132 1 0
14133 1 6
15134 1 0
15135 1 0
17136 1 0
17137 1 0
23138 1 0
24139 1 1
27140 1 0
28141 1 1
29142 1 0
29143 1 0
29144 1 0
30145 1 6
31146 1 0
32147 1 0
32148 1 0
35149 1 0
36150 1 6
39151 1 0
40152 1 6
42153 1 1
44154 1 1
45155 1 0
45156 1 0
45157 1 0
46158 1 6
47159 1 0
47160 1 0
48161 1 6
49162 1 0
50163 1 1
51164 1 0
52165 1 1
53166 1 0
62167 1 0
63168 1 0
63169 1 0
64170 1 0
64171 1 0
65172 1 0
65173 1 0
66174 1 1
67175 1 0
67176 1 0
68177 1 0
68178 1 0
71179 1 0
72180 1 0
72181 1 0
73182 1 0
73183 1 0
74184 1 0
74185 1 0
75186 1 0
76187 1 0
76188 1 0
77189 1 0
77190 1 0
78191 1 0
78192 1 0
79193 1 0
79194 1 0
80195 1 0
80196 1 0
81197 1 0
83198 1 0
85199 1 6
86200 1 0
86201 1 0
86202 1 0
87203 1 0
88204 1 6
90205 1 6
92206 1 6
93207 1 0
93208 1 0
94209 1 0
95210 1 6
96211 1 0
97212 1 1
98213 1 0
99214 1 6
101215 1 6
103216 1 6
104217 1 0
104218 1 0
105219 1 0
106220 1 1
107221 1 0
108222 1 6
111223 1 0
111224 1 0
113225 1 1
114226 1 0
116227 1 0
118228 1 0
119229 1 0
M END
3D SDF for NP0021769 (Tallysomycin A)
Mrv1652307042108013D
229235 0 0 0 0 999 V2000
-9.0148 -2.4828 -4.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3279 -1.5774 -5.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9736 -0.6048 -6.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3981 -0.5223 -5.8337 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3196 0.2249 -6.8628 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9782 0.1037 -7.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2111 0.9767 -7.9197 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5121 2.1135 -7.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5161 1.7807 -6.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 2.9059 -5.7026 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 0.6607 -5.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 0.1736 -8.7813 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.1462 -0.7990 -9.4953 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3619 -1.6209 -10.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3513 -2.5313 -11.0905 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.3382 -2.4603 -9.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 -1.9498 -9.2674 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4991 -3.7100 -9.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3239 -0.8445 -6.3228 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9428 -1.6891 -5.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 -2.7102 -4.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8939 -3.6423 -4.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 -2.7576 -4.6156 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2168 -3.8404 -3.8657 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2731 -3.3863 -2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 -2.8873 -2.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 -3.4766 -1.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 -2.9820 -0.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8573 -3.9538 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 -1.6169 -0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3666 -0.7084 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 -1.0142 1.3203 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0029 0.3191 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 0.8014 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 1.0846 2.2608 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8769 2.3935 2.0057 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5769 2.2126 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 1.0645 1.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 3.2593 1.3645 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8659 3.0064 1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5484 4.0200 1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 3.6452 2.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8379 4.0856 3.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7077 4.0502 5.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1183 5.3823 5.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9160 3.1788 4.7865 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7768 3.2569 5.9539 N 0 0 2 0 0 0 0 0 0 0 0 0
6.7226 3.6585 3.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8060 4.4315 3.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 4.3832 2.6901 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3138 4.4601 1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 3.2643 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1280 2.5051 -1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 2.6944 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 1.9770 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3142 1.5636 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2350 0.7214 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 0.2848 1.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9789 -0.4466 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8240 -0.9702 3.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7243 -1.6777 4.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6395 -0.6651 4.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 -1.1939 5.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2908 -0.8337 6.3626 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0707 -1.2737 5.6222 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7763 -1.0154 6.3597 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6864 -1.4456 5.5417 N 0 0 2 0 0 0 0 0 0 0 0 0
2.7326 0.4012 6.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4888 0.7216 7.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 -0.0754 7.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 1.9788 8.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 2.3437 8.9569 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2692 3.6857 9.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4546 4.8399 8.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6580 4.9644 7.7164 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4283 6.1258 6.8679 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5179 6.3751 5.8808 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8435 6.6070 6.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9263 6.8687 5.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6253 8.0367 4.7504 N 0 0 1 0 0 0 0 0 0 0 0 0
9.1022 -0.7355 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7543 0.0781 -0.0652 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6273 1.9029 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2502 2.8042 -2.2219 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1336 3.4094 3.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4777 3.0696 4.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 3.6741 3.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -4.1509 -4.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8453 -3.2910 -3.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0341 -2.9014 -4.8694 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3746 -1.5523 -5.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 -1.2577 -6.2958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2105 -0.1390 -7.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2657 1.0357 -6.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 -0.8165 -5.7295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6131 0.5279 -5.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0935 -1.6161 -4.5405 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7031 -0.9355 -3.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -3.0010 -4.5302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7066 -3.5473 -3.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -4.5244 -3.3789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2255 -5.7486 -2.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 -6.4746 -2.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6213 -7.9227 -2.0355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5300 -8.4412 -3.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -5.8115 -0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1740 -6.4041 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 -4.3501 -1.0556 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2482 -3.7247 -0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -2.7128 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 -2.0199 1.7038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 -2.3502 0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 -4.0708 -2.4878 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1014 -4.5652 -2.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4958 -5.6060 -3.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 -6.6286 -4.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 -7.8186 -4.4019 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8046 -7.5778 -3.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -6.2383 -3.0099 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0949 -2.1415 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6726 -2.4504 -3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1177 -3.5273 -4.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0928 -0.6757 -6.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7476 -0.2931 -4.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9906 1.3779 -8.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9719 2.6890 -8.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2488 2.8680 -6.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 3.6855 -6.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 2.8938 -4.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 0.7903 -9.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9641 -0.2707 -10.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6083 -1.5206 -8.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9221 -0.9449 -11.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3015 -2.1609 -10.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2305 -3.4826 -10.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 -0.9553 -9.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 -2.4923 -8.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2306 -2.0397 -5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -4.7037 -3.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -3.8560 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -2.8148 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 -4.0419 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 -3.6135 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 -4.9343 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 -1.7654 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 -0.6695 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 -1.7012 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5997 -0.9212 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 0.7671 3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 2.7316 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 4.2160 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 1.9934 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 2.5603 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 3.5368 5.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 5.5147 6.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 6.2491 5.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 5.5258 5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6375 2.1099 4.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5665 2.5648 5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 2.9523 6.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1010 2.7651 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5731 3.8092 4.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6314 5.4127 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1788 5.3570 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 4.3129 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7317 3.0392 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9288 -0.0809 3.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -2.3148 5.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4408 -0.9378 6.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 0.2706 6.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3211 -1.3433 7.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 -2.3707 5.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 -0.7901 4.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 -1.7239 7.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 -1.7240 6.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 -2.0837 4.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 0.5273 7.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 1.1389 6.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1397 2.7063 8.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 2.3640 8.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 1.5979 9.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.6774 10.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 3.8334 10.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 5.8176 9.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 4.8237 8.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 5.1532 8.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 6.9965 7.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 5.9870 6.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 5.6520 5.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 7.3629 5.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 7.4763 7.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 5.6575 7.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 6.0246 4.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8805 7.0825 6.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 7.7850 3.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4448 8.6513 4.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9862 -1.3335 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5393 1.6457 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 4.3728 2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 2.2254 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 2.9069 5.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 3.9193 4.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 3.1634 3.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 -4.1465 -5.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3025 -3.4416 -5.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4499 -2.1506 -6.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 -0.0021 -8.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 -0.4250 -7.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 1.7088 -6.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 -0.8677 -6.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 0.6396 -4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1930 -1.7254 -4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 -0.8852 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 -3.5536 -5.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 -4.6513 -4.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -6.6053 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 -7.9550 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 -8.4558 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 -7.8913 -3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 -6.0037 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 -6.4312 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 -3.8612 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 -1.8167 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 -1.6483 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -2.9664 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 -3.9755 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4550 -6.5194 -5.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -8.3557 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3798 -5.8160 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
6 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
40 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 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
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
59 81 2 0 0 0 0
81 82 1 0 0 0 0
56 83 2 0 0 0 0
83 84 1 0 0 0 0
36 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
24 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
92 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
103106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
110112 2 0 0 0 0
108113 1 0 0 0 0
113114 1 0 0 0 0
88115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
20 2 1 0 0 0 0
50 42 1 0 0 0 0
84 54 1 0 0 0 0
99 90 1 0 0 0 0
113101 1 0 0 0 0
119115 1 0 0 0 0
82 57 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
4123 1 0 0 0 0
4124 1 0 0 0 0
7125 1 6 0 0 0
8126 1 0 0 0 0
8127 1 0 0 0 0
10128 1 0 0 0 0
10129 1 0 0 0 0
12130 1 0 0 0 0
13131 1 0 0 0 0
13132 1 0 0 0 0
14133 1 6 0 0 0
15134 1 0 0 0 0
15135 1 0 0 0 0
17136 1 0 0 0 0
17137 1 0 0 0 0
23138 1 0 0 0 0
24139 1 1 0 0 0
27140 1 0 0 0 0
28141 1 1 0 0 0
29142 1 0 0 0 0
29143 1 0 0 0 0
29144 1 0 0 0 0
30145 1 6 0 0 0
31146 1 0 0 0 0
32147 1 0 0 0 0
32148 1 0 0 0 0
35149 1 0 0 0 0
36150 1 6 0 0 0
39151 1 0 0 0 0
40152 1 6 0 0 0
42153 1 1 0 0 0
44154 1 1 0 0 0
45155 1 0 0 0 0
45156 1 0 0 0 0
45157 1 0 0 0 0
46158 1 6 0 0 0
47159 1 0 0 0 0
47160 1 0 0 0 0
48161 1 6 0 0 0
49162 1 0 0 0 0
50163 1 1 0 0 0
51164 1 0 0 0 0
52165 1 1 0 0 0
53166 1 0 0 0 0
62167 1 0 0 0 0
63168 1 0 0 0 0
63169 1 0 0 0 0
64170 1 0 0 0 0
64171 1 0 0 0 0
65172 1 0 0 0 0
65173 1 0 0 0 0
66174 1 1 0 0 0
67175 1 0 0 0 0
67176 1 0 0 0 0
68177 1 0 0 0 0
68178 1 0 0 0 0
71179 1 0 0 0 0
72180 1 0 0 0 0
72181 1 0 0 0 0
73182 1 0 0 0 0
73183 1 0 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
75186 1 0 0 0 0
76187 1 0 0 0 0
76188 1 0 0 0 0
77189 1 0 0 0 0
77190 1 0 0 0 0
78191 1 0 0 0 0
78192 1 0 0 0 0
79193 1 0 0 0 0
79194 1 0 0 0 0
80195 1 0 0 0 0
80196 1 0 0 0 0
81197 1 0 0 0 0
83198 1 0 0 0 0
85199 1 6 0 0 0
86200 1 0 0 0 0
86201 1 0 0 0 0
86202 1 0 0 0 0
87203 1 0 0 0 0
88204 1 6 0 0 0
90205 1 6 0 0 0
92206 1 6 0 0 0
93207 1 0 0 0 0
93208 1 0 0 0 0
94209 1 0 0 0 0
95210 1 6 0 0 0
96211 1 0 0 0 0
97212 1 1 0 0 0
98213 1 0 0 0 0
99214 1 6 0 0 0
101215 1 6 0 0 0
103216 1 6 0 0 0
104217 1 0 0 0 0
104218 1 0 0 0 0
105219 1 0 0 0 0
106220 1 1 0 0 0
107221 1 0 0 0 0
108222 1 6 0 0 0
111223 1 0 0 0 0
111224 1 0 0 0 0
113225 1 1 0 0 0
114226 1 0 0 0 0
116227 1 0 0 0 0
118228 1 0 0 0 0
119229 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021769
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]([H])(C2=C([H])N=C([H])N2[H])[C@]([H])(N([H])C(=O)C2=NC(=NC(N([H])[H])=C2C([H])([H])[H])[C@]([H])(N([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])C2=NC(=C([H])S2)C2=NC(=C([H])S2)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)N([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H110N22O27S2/c1-25-42(87-57(89-55(25)74)31(16-38(72)95)81-18-30(71)56(75)105)59(107)88-44(52(32-19-78-24-82-32)114-67-54(48(101)45(98)36(20-91)113-67)115-66-50(103)53(116-68(76)110)46(99)37(21-92)112-66)61(109)83-26(2)35(94)17-40(97)86-43(27(3)93)60(108)90-62(117-65-49(102)47(100)41(73)28(4)111-65)51(104)64-85-34(23-119-64)63-84-33(22-118-63)58(106)80-13-7-9-29(70)15-39(96)79-14-8-12-77-11-6-5-10-69/h19,22-24,26-31,35-37,41,43-54,62,65-67,77,81,91-94,98-104H,5-18,20-21,69-71,73H2,1-4H3,(H2,72,95)(H2,75,105)(H2,76,110)(H,78,82)(H,79,96)(H,80,106)(H,83,109)(H,86,97)(H,88,107)(H,90,108)(H2,74,87,89)/t26-,27-,28+,29-,30-,31+,35-,36-,37+,41-,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53+,54+,62+,65-,66-,67+/m0/s1
> <INCHI_KEY>
IUZIUBADUYIATQ-UHFFFAOYSA-N
> <FORMULA>
C68H107N21O27S2
> <MOLECULAR_WEIGHT>
1714.84
> <EXACT_MASS>
1713.708669617
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_ATOM_COUNT>
229
> <JCHEM_AVERAGE_POLARIZABILITY>
171.6594042814794
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
28
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6R)-2-{[(2S,3R,4R,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S)-4-{[(1S,2S)-1-{[(1R,2S)-1-{[(2S,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-[4-(4-{[(4S)-4-amino-5-({3-[(4-aminobutyl)amino]propyl}carbamoyl)pentyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <ALOGPS_LOGP>
-1.55
> <JCHEM_LOGP>
-14.125969143378708
> <ALOGPS_LOGS>
-4.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.15476600751983
> <JCHEM_PKA_STRONGEST_BASIC>
10.55509701687008
> <JCHEM_POLAR_SURFACE_AREA>
825.4100000000001
> <JCHEM_REFRACTIVITY>
418.81389999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6R)-2-{[(2S,3R,4R,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S)-4-{[(1S,2S)-1-{[(1R,2S)-1-{[(2S,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-[4-(4-{[(4S)-4-amino-5-({3-[(4-aminobutyl)amino]propyl}carbamoyl)pentyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021769 (Tallysomycin A)
RDKit 3D
229235 0 0 0 0 0 0 0 0999 V2000
-9.0148 -2.4828 -4.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3279 -1.5774 -5.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9736 -0.6048 -6.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3981 -0.5223 -5.8337 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3196 0.2249 -6.8628 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9782 0.1037 -7.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2111 0.9767 -7.9197 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5121 2.1135 -7.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 1.7807 -6.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 2.9059 -5.7026 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 0.6607 -5.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 0.1736 -8.7813 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1462 -0.7990 -9.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3619 -1.6209 -10.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3513 -2.5313 -11.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3382 -2.4603 -9.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 -1.9498 -9.2674 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4991 -3.7100 -9.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3239 -0.8445 -6.3228 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9428 -1.6891 -5.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 -2.7102 -4.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8939 -3.6423 -4.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 -2.7576 -4.6156 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2168 -3.8404 -3.8657 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2731 -3.3863 -2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 -2.8873 -2.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 -3.4766 -1.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 -2.9820 -0.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8573 -3.9538 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 -1.6169 -0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3666 -0.7084 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 -1.0142 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 0.3191 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 0.8014 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 1.0846 2.2608 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8769 2.3935 2.0057 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5769 2.2126 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 1.0645 1.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 3.2593 1.3645 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8659 3.0064 1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5484 4.0200 1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 3.6452 2.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8379 4.0856 3.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7077 4.0502 5.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1183 5.3823 5.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9160 3.1788 4.7865 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7768 3.2569 5.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 3.6585 3.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8060 4.4315 3.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 4.3832 2.6901 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3138 4.4601 1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 3.2643 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1280 2.5051 -1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 2.6944 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 1.9770 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3142 1.5636 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2350 0.7214 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 0.2848 1.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9789 -0.4466 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8240 -0.9702 3.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7243 -1.6777 4.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6395 -0.6651 4.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 -1.1939 5.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 -0.8337 6.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0707 -1.2737 5.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -1.0154 6.3597 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6864 -1.4456 5.5417 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 0.4012 6.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 0.7216 7.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 -0.0754 7.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 1.9788 8.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 2.3437 8.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 3.6857 9.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 4.8399 8.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 4.9644 7.7164 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 6.1258 6.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 6.3751 5.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 6.6070 6.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 6.8687 5.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 8.0367 4.7504 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1022 -0.7355 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7543 0.0781 -0.0652 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6273 1.9029 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2502 2.8042 -2.2219 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1336 3.4094 3.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4777 3.0696 4.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 3.6741 3.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -4.1509 -4.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8453 -3.2910 -3.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0341 -2.9014 -4.8694 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3746 -1.5523 -5.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 -1.2577 -6.2958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2105 -0.1390 -7.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 1.0357 -6.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 -0.8165 -5.7295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6131 0.5279 -5.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0935 -1.6161 -4.5405 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7031 -0.9355 -3.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -3.0010 -4.5302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7066 -3.5473 -3.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -4.5244 -3.3789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2255 -5.7486 -2.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 -6.4746 -2.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6213 -7.9227 -2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 -8.4412 -3.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -5.8115 -0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1740 -6.4041 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 -4.3501 -1.0556 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2482 -3.7247 -0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -2.7128 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 -2.0199 1.7038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 -2.3502 0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 -4.0708 -2.4878 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1014 -4.5652 -2.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4958 -5.6060 -3.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 -6.6286 -4.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 -7.8186 -4.4019 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8046 -7.5778 -3.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -6.2383 -3.0099 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0949 -2.1415 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6726 -2.4504 -3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1177 -3.5273 -4.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0928 -0.6757 -6.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7476 -0.2931 -4.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9906 1.3779 -8.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9719 2.6890 -8.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2488 2.8680 -6.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 3.6855 -6.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 2.8938 -4.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 0.7903 -9.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9641 -0.2707 -10.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6083 -1.5206 -8.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9221 -0.9449 -11.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3015 -2.1609 -10.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2305 -3.4826 -10.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 -0.9553 -9.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 -2.4923 -8.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2306 -2.0397 -5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -4.7037 -3.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -3.8560 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -2.8148 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 -4.0419 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 -3.6135 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 -4.9343 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 -1.7654 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 -0.6695 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 -1.7012 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5997 -0.9212 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 0.7671 3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 2.7316 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 4.2160 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 1.9934 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 2.5603 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 3.5368 5.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 5.5147 6.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 6.2491 5.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 5.5258 5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6375 2.1099 4.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5665 2.5648 5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 2.9523 6.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1010 2.7651 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5731 3.8092 4.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6314 5.4127 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1788 5.3570 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 4.3129 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7317 3.0392 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9288 -0.0809 3.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -2.3148 5.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4408 -0.9378 6.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 0.2706 6.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3211 -1.3433 7.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 -2.3707 5.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 -0.7901 4.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 -1.7239 7.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 -1.7240 6.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 -2.0837 4.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 0.5273 7.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 1.1389 6.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1397 2.7063 8.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 2.3640 8.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 1.5979 9.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.6774 10.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 3.8334 10.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 5.8176 9.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 4.8237 8.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 5.1532 8.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 6.9965 7.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 5.9870 6.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 5.6520 5.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 7.3629 5.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 7.4763 7.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 5.6575 7.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 6.0246 4.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8805 7.0825 6.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 7.7850 3.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4448 8.6513 4.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9862 -1.3335 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5393 1.6457 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 4.3728 2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 2.2254 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 2.9069 5.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 3.9193 4.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 3.1634 3.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 -4.1465 -5.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3025 -3.4416 -5.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4499 -2.1506 -6.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 -0.0021 -8.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 -0.4250 -7.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 1.7088 -6.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 -0.8677 -6.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 0.6396 -4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1930 -1.7254 -4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 -0.8852 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 -3.5536 -5.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 -4.6513 -4.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -6.6053 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 -7.9550 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 -8.4558 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 -7.8913 -3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 -6.0037 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 -6.4312 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 -3.8612 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 -1.8167 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 -1.6483 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -2.9664 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 -3.9755 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4550 -6.5194 -5.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -8.3557 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3798 -5.8160 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
6 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
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40 52 1 0
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62 63 1 0
63 64 1 0
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75 76 1 0
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78 79 1 0
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59 81 2 0
81 82 1 0
56 83 2 0
83 84 1 0
36 85 1 0
85 86 1 0
85 87 1 0
24 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
92 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
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99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
103106 1 0
106107 1 0
106108 1 0
108109 1 0
109110 1 0
110111 1 0
110112 2 0
108113 1 0
113114 1 0
88115 1 0
115116 2 0
116117 1 0
117118 2 0
118119 1 0
20 2 1 0
50 42 1 0
84 54 1 0
99 90 1 0
113101 1 0
119115 1 0
82 57 1 0
1120 1 0
1121 1 0
1122 1 0
4123 1 0
4124 1 0
7125 1 6
8126 1 0
8127 1 0
10128 1 0
10129 1 0
12130 1 0
13131 1 0
13132 1 0
14133 1 6
15134 1 0
15135 1 0
17136 1 0
17137 1 0
23138 1 0
24139 1 1
27140 1 0
28141 1 1
29142 1 0
29143 1 0
29144 1 0
30145 1 6
31146 1 0
32147 1 0
32148 1 0
35149 1 0
36150 1 6
39151 1 0
40152 1 6
42153 1 1
44154 1 1
45155 1 0
45156 1 0
45157 1 0
46158 1 6
47159 1 0
47160 1 0
48161 1 6
49162 1 0
50163 1 1
51164 1 0
52165 1 1
53166 1 0
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65172 1 0
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71179 1 0
72180 1 0
72181 1 0
73182 1 0
73183 1 0
74184 1 0
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80195 1 0
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81197 1 0
83198 1 0
85199 1 6
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90205 1 6
92206 1 6
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93208 1 0
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99214 1 6
101215 1 6
103216 1 6
104217 1 0
104218 1 0
105219 1 0
106220 1 1
107221 1 0
108222 1 6
111223 1 0
111224 1 0
113225 1 1
114226 1 0
116227 1 0
118228 1 0
119229 1 0
M END
PDB for NP0021769 (Tallysomycin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -9.015 -2.483 -4.425 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.328 -1.577 -5.326 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.974 -0.605 -6.033 0.00 0.00 C+0 HETATM 4 N UNK 0 -10.398 -0.522 -5.834 0.00 0.00 N+0 HETATM 5 N UNK 0 -8.320 0.225 -6.863 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.978 0.104 -7.011 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.211 0.977 -7.920 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.512 2.114 -7.287 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.516 1.781 -6.245 0.00 0.00 C+0 HETATM 10 N UNK 0 -3.791 2.906 -5.703 0.00 0.00 N+0 HETATM 11 O UNK 0 -4.262 0.661 -5.816 0.00 0.00 O+0 HETATM 12 N UNK 0 -5.328 0.174 -8.781 0.00 0.00 N+0 HETATM 13 C UNK 0 -6.146 -0.799 -9.495 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.362 -1.621 -10.467 0.00 0.00 C+0 HETATM 15 N UNK 0 -6.351 -2.531 -11.091 0.00 0.00 N+0 HETATM 16 C UNK 0 -4.338 -2.460 -9.832 0.00 0.00 C+0 HETATM 17 N UNK 0 -3.155 -1.950 -9.267 0.00 0.00 N+0 HETATM 18 O UNK 0 -4.499 -3.710 -9.777 0.00 0.00 O+0 HETATM 19 N UNK 0 -6.324 -0.845 -6.323 0.00 0.00 N+0 HETATM 20 C UNK 0 -6.943 -1.689 -5.488 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.248 -2.710 -4.775 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.894 -3.642 -4.234 0.00 0.00 O+0 HETATM 23 N UNK 0 -4.843 -2.758 -4.616 0.00 0.00 N+0 HETATM 24 C UNK 0 -4.217 -3.840 -3.866 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.273 -3.386 -2.404 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.378 -2.887 -2.077 0.00 0.00 O+0 HETATM 27 N UNK 0 -3.251 -3.477 -1.492 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.435 -2.982 -0.116 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.857 -3.954 0.860 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.790 -1.617 -0.046 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.367 -0.708 -0.897 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.644 -1.014 1.320 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.003 0.319 1.211 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.901 0.801 0.041 0.00 0.00 O+0 HETATM 35 N UNK 0 -1.498 1.085 2.261 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.877 2.393 2.006 0.00 0.00 C+0 HETATM 37 C UNK 0 0.577 2.213 1.756 0.00 0.00 C+0 HETATM 38 O UNK 0 1.061 1.065 1.899 0.00 0.00 O+0 HETATM 39 N UNK 0 1.422 3.259 1.365 0.00 0.00 N+0 HETATM 40 C UNK 0 2.866 3.006 1.111 0.00 0.00 C+0 HETATM 41 O UNK 0 3.548 4.020 1.771 0.00 0.00 O+0 HETATM 42 C UNK 0 4.422 3.645 2.748 0.00 0.00 C+0 HETATM 43 O UNK 0 3.838 4.086 3.978 0.00 0.00 O+0 HETATM 44 C UNK 0 4.708 4.050 5.030 0.00 0.00 C+0 HETATM 45 C UNK 0 5.118 5.382 5.566 0.00 0.00 C+0 HETATM 46 C UNK 0 5.916 3.179 4.787 0.00 0.00 C+0 HETATM 47 N UNK 0 6.777 3.257 5.954 0.00 0.00 N+0 HETATM 48 C UNK 0 6.723 3.659 3.593 0.00 0.00 C+0 HETATM 49 O UNK 0 7.806 4.431 3.943 0.00 0.00 O+0 HETATM 50 C UNK 0 5.747 4.383 2.690 0.00 0.00 C+0 HETATM 51 O UNK 0 6.314 4.460 1.448 0.00 0.00 O+0 HETATM 52 C UNK 0 3.019 3.264 -0.378 0.00 0.00 C+0 HETATM 53 O UNK 0 2.128 2.505 -1.159 0.00 0.00 O+0 HETATM 54 C UNK 0 4.378 2.694 -0.762 0.00 0.00 C+0 HETATM 55 N UNK 0 5.182 1.977 0.001 0.00 0.00 N+0 HETATM 56 C UNK 0 6.314 1.564 -0.466 0.00 0.00 C+0 HETATM 57 C UNK 0 7.235 0.721 0.354 0.00 0.00 C+0 HETATM 58 N UNK 0 7.071 0.285 1.586 0.00 0.00 N+0 HETATM 59 C UNK 0 7.979 -0.447 2.150 0.00 0.00 C+0 HETATM 60 C UNK 0 7.824 -0.970 3.529 0.00 0.00 C+0 HETATM 61 O UNK 0 8.724 -1.678 4.024 0.00 0.00 O+0 HETATM 62 N UNK 0 6.640 -0.665 4.291 0.00 0.00 N+0 HETATM 63 C UNK 0 6.525 -1.194 5.611 0.00 0.00 C+0 HETATM 64 C UNK 0 5.291 -0.834 6.363 0.00 0.00 C+0 HETATM 65 C UNK 0 4.071 -1.274 5.622 0.00 0.00 C+0 HETATM 66 C UNK 0 2.776 -1.015 6.360 0.00 0.00 C+0 HETATM 67 N UNK 0 1.686 -1.446 5.542 0.00 0.00 N+0 HETATM 68 C UNK 0 2.733 0.401 6.822 0.00 0.00 C+0 HETATM 69 C UNK 0 1.489 0.722 7.560 0.00 0.00 C+0 HETATM 70 O UNK 0 0.533 -0.075 7.640 0.00 0.00 O+0 HETATM 71 N UNK 0 1.381 1.979 8.203 0.00 0.00 N+0 HETATM 72 C UNK 0 0.177 2.344 8.957 0.00 0.00 C+0 HETATM 73 C UNK 0 0.269 3.686 9.593 0.00 0.00 C+0 HETATM 74 C UNK 0 0.455 4.840 8.665 0.00 0.00 C+0 HETATM 75 N UNK 0 -0.658 4.964 7.716 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.428 6.126 6.868 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.518 6.375 5.881 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.844 6.607 6.580 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.926 6.869 5.551 0.00 0.00 C+0 HETATM 80 N UNK 0 -3.625 8.037 4.750 0.00 0.00 N+0 HETATM 81 C UNK 0 9.102 -0.736 1.405 0.00 0.00 C+0 HETATM 82 S UNK 0 8.754 0.078 -0.065 0.00 0.00 S+0 HETATM 83 C UNK 0 6.627 1.903 -1.761 0.00 0.00 C+0 HETATM 84 S UNK 0 5.250 2.804 -2.222 0.00 0.00 S+0 HETATM 85 C UNK 0 -1.134 3.409 3.042 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.478 3.070 4.372 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.501 3.674 3.189 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.834 -4.151 -4.191 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.845 -3.291 -3.843 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.034 -2.901 -4.869 0.00 0.00 C+0 HETATM 91 O UNK 0 -1.375 -1.552 -5.172 0.00 0.00 O+0 HETATM 92 C UNK 0 -0.591 -1.258 -6.296 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.210 -0.139 -7.096 0.00 0.00 C+0 HETATM 94 O UNK 0 -1.266 1.036 -6.323 0.00 0.00 O+0 HETATM 95 C UNK 0 0.754 -0.817 -5.729 0.00 0.00 C+0 HETATM 96 O UNK 0 0.613 0.528 -5.410 0.00 0.00 O+0 HETATM 97 C UNK 0 1.093 -1.616 -4.540 0.00 0.00 C+0 HETATM 98 O UNK 0 0.703 -0.936 -3.393 0.00 0.00 O+0 HETATM 99 C UNK 0 0.426 -3.001 -4.530 0.00 0.00 C+0 HETATM 100 O UNK 0 0.707 -3.547 -3.294 0.00 0.00 O+0 HETATM 101 C UNK 0 1.728 -4.524 -3.379 0.00 0.00 C+0 HETATM 102 O UNK 0 1.226 -5.749 -2.973 0.00 0.00 O+0 HETATM 103 C UNK 0 2.120 -6.475 -2.206 0.00 0.00 C+0 HETATM 104 C UNK 0 1.621 -7.923 -2.035 0.00 0.00 C+0 HETATM 105 O UNK 0 1.530 -8.441 -3.325 0.00 0.00 O+0 HETATM 106 C UNK 0 2.202 -5.811 -0.835 0.00 0.00 C+0 HETATM 107 O UNK 0 3.174 -6.404 -0.035 0.00 0.00 O+0 HETATM 108 C UNK 0 2.461 -4.350 -1.056 0.00 0.00 C+0 HETATM 109 O UNK 0 3.248 -3.725 -0.103 0.00 0.00 O+0 HETATM 110 C UNK 0 2.801 -2.713 0.714 0.00 0.00 C+0 HETATM 111 N UNK 0 3.492 -2.020 1.704 0.00 0.00 N+0 HETATM 112 O UNK 0 1.553 -2.350 0.536 0.00 0.00 O+0 HETATM 113 C UNK 0 2.886 -4.071 -2.488 0.00 0.00 C+0 HETATM 114 O UNK 0 4.101 -4.565 -2.839 0.00 0.00 O+0 HETATM 115 C UNK 0 -2.496 -5.606 -3.964 0.00 0.00 C+0 HETATM 116 C UNK 0 -2.888 -6.629 -4.848 0.00 0.00 C+0 HETATM 117 N UNK 0 -2.459 -7.819 -4.402 0.00 0.00 N+0 HETATM 118 C UNK 0 -1.805 -7.578 -3.258 0.00 0.00 C+0 HETATM 119 N UNK 0 -1.836 -6.238 -3.010 0.00 0.00 N+0 HETATM 120 H UNK 0 -10.095 -2.142 -4.356 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.673 -2.450 -3.370 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.118 -3.527 -4.817 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.093 -0.676 -6.573 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.748 -0.293 -4.866 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.991 1.378 -8.660 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.972 2.689 -8.098 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.249 2.868 -6.889 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.566 3.686 -6.320 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.515 2.894 -4.718 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.837 0.790 -9.459 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.964 -0.271 -10.019 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.608 -1.521 -8.778 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.922 -0.945 -11.233 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.301 -2.161 -10.996 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.231 -3.483 -10.714 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.890 -0.955 -9.473 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.525 -2.492 -8.662 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.231 -2.040 -5.019 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.890 -4.704 -3.888 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.326 -3.856 -1.690 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.504 -2.815 0.116 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.774 -4.042 0.619 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.051 -3.614 1.896 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.373 -4.934 0.768 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.740 -1.765 -0.434 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.956 -0.670 -1.794 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.009 -1.701 1.919 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.600 -0.921 1.855 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.545 0.767 3.232 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.294 2.732 1.023 0.00 0.00 H+0 HETATM 151 H UNK 0 1.086 4.216 1.245 0.00 0.00 H+0 HETATM 152 H UNK 0 3.117 1.993 1.419 0.00 0.00 H+0 HETATM 153 H UNK 0 4.538 2.560 2.901 0.00 0.00 H+0 HETATM 154 H UNK 0 4.158 3.537 5.881 0.00 0.00 H+0 HETATM 155 H UNK 0 4.880 5.515 6.657 0.00 0.00 H+0 HETATM 156 H UNK 0 4.608 6.249 5.080 0.00 0.00 H+0 HETATM 157 H UNK 0 6.232 5.526 5.508 0.00 0.00 H+0 HETATM 158 H UNK 0 5.638 2.110 4.686 0.00 0.00 H+0 HETATM 159 H UNK 0 7.566 2.565 5.818 0.00 0.00 H+0 HETATM 160 H UNK 0 6.257 2.952 6.807 0.00 0.00 H+0 HETATM 161 H UNK 0 7.101 2.765 3.055 0.00 0.00 H+0 HETATM 162 H UNK 0 8.573 3.809 4.112 0.00 0.00 H+0 HETATM 163 H UNK 0 5.631 5.413 3.122 0.00 0.00 H+0 HETATM 164 H UNK 0 6.179 5.357 1.079 0.00 0.00 H+0 HETATM 165 H UNK 0 2.918 4.313 -0.661 0.00 0.00 H+0 HETATM 166 H UNK 0 1.732 3.039 -1.899 0.00 0.00 H+0 HETATM 167 H UNK 0 5.929 -0.081 3.835 0.00 0.00 H+0 HETATM 168 H UNK 0 6.569 -2.315 5.517 0.00 0.00 H+0 HETATM 169 H UNK 0 7.441 -0.938 6.208 0.00 0.00 H+0 HETATM 170 H UNK 0 5.232 0.271 6.499 0.00 0.00 H+0 HETATM 171 H UNK 0 5.321 -1.343 7.341 0.00 0.00 H+0 HETATM 172 H UNK 0 4.203 -2.371 5.406 0.00 0.00 H+0 HETATM 173 H UNK 0 4.048 -0.790 4.601 0.00 0.00 H+0 HETATM 174 H UNK 0 2.761 -1.724 7.258 0.00 0.00 H+0 HETATM 175 H UNK 0 0.828 -1.724 6.018 0.00 0.00 H+0 HETATM 176 H UNK 0 1.988 -2.084 4.795 0.00 0.00 H+0 HETATM 177 H UNK 0 3.561 0.527 7.580 0.00 0.00 H+0 HETATM 178 H UNK 0 2.902 1.139 6.025 0.00 0.00 H+0 HETATM 179 H UNK 0 2.140 2.706 8.178 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.639 2.364 8.210 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.019 1.598 9.747 0.00 0.00 H+0 HETATM 182 H UNK 0 1.127 3.677 10.320 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.683 3.833 10.165 0.00 0.00 H+0 HETATM 184 H UNK 0 0.435 5.818 9.237 0.00 0.00 H+0 HETATM 185 H UNK 0 1.427 4.824 8.147 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.532 5.153 8.300 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.304 6.997 7.513 0.00 0.00 H+0 HETATM 188 H UNK 0 0.524 5.987 6.299 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.588 5.652 5.067 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.272 7.363 5.389 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.784 7.476 7.253 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.092 5.657 7.101 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.102 6.025 4.876 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.880 7.082 6.065 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.222 7.785 3.825 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.445 8.651 4.583 0.00 0.00 H+0 HETATM 197 H UNK 0 9.986 -1.333 1.689 0.00 0.00 H+0 HETATM 198 H UNK 0 7.539 1.646 -2.331 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.691 4.373 2.703 0.00 0.00 H+0 HETATM 200 H UNK 0 0.208 2.225 4.261 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.291 2.907 5.119 0.00 0.00 H+0 HETATM 202 H UNK 0 0.132 3.919 4.756 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.805 3.163 3.992 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.777 -4.146 -5.388 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.303 -3.442 -5.788 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.450 -2.151 -6.898 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.759 -0.002 -8.076 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.274 -0.425 -7.230 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.768 1.709 -6.887 0.00 0.00 H+0 HETATM 210 H UNK 0 1.557 -0.868 -6.508 0.00 0.00 H+0 HETATM 211 H UNK 0 0.825 0.640 -4.451 0.00 0.00 H+0 HETATM 212 H UNK 0 2.193 -1.725 -4.490 0.00 0.00 H+0 HETATM 213 H UNK 0 1.431 -0.885 -2.722 0.00 0.00 H+0 HETATM 214 H UNK 0 0.961 -3.554 -5.301 0.00 0.00 H+0 HETATM 215 H UNK 0 2.122 -4.651 -4.397 0.00 0.00 H+0 HETATM 216 H UNK 0 3.115 -6.605 -2.674 0.00 0.00 H+0 HETATM 217 H UNK 0 0.676 -7.955 -1.490 0.00 0.00 H+0 HETATM 218 H UNK 0 2.455 -8.456 -1.531 0.00 0.00 H+0 HETATM 219 H UNK 0 2.009 -7.891 -3.977 0.00 0.00 H+0 HETATM 220 H UNK 0 1.230 -6.004 -0.336 0.00 0.00 H+0 HETATM 221 H UNK 0 2.893 -6.431 0.919 0.00 0.00 H+0 HETATM 222 H UNK 0 1.437 -3.861 -0.983 0.00 0.00 H+0 HETATM 223 H UNK 0 4.532 -1.817 1.660 0.00 0.00 H+0 HETATM 224 H UNK 0 3.039 -1.648 2.571 0.00 0.00 H+0 HETATM 225 H UNK 0 2.922 -2.966 -2.591 0.00 0.00 H+0 HETATM 226 H UNK 0 4.847 -3.975 -2.595 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.455 -6.519 -5.766 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.353 -8.356 -2.678 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.380 -5.816 -2.176 0.00 0.00 H+0 CONECT 1 2 120 121 122 CONECT 2 1 3 20 CONECT 3 2 4 5 CONECT 4 3 123 124 CONECT 5 3 6 CONECT 6 5 7 19 CONECT 7 6 8 12 125 CONECT 8 7 9 126 127 CONECT 9 8 10 11 CONECT 10 9 128 129 CONECT 11 9 CONECT 12 7 13 130 CONECT 13 12 14 131 132 CONECT 14 13 15 16 133 CONECT 15 14 134 135 CONECT 16 14 17 18 CONECT 17 16 136 137 CONECT 18 16 CONECT 19 6 20 CONECT 20 19 21 2 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 138 CONECT 24 23 25 88 139 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 140 CONECT 28 27 29 30 141 CONECT 29 28 142 143 144 CONECT 30 28 31 32 145 CONECT 31 30 146 CONECT 32 30 33 147 148 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 149 CONECT 36 35 37 85 150 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 151 CONECT 40 39 41 52 152 CONECT 41 40 42 CONECT 42 41 43 50 153 CONECT 43 42 44 CONECT 44 43 45 46 154 CONECT 45 44 155 156 157 CONECT 46 44 47 48 158 CONECT 47 46 159 160 CONECT 48 46 49 50 161 CONECT 49 48 162 CONECT 50 48 51 42 163 CONECT 51 50 164 CONECT 52 40 53 54 165 CONECT 53 52 166 CONECT 54 52 55 84 CONECT 55 54 56 CONECT 56 55 57 83 CONECT 57 56 58 82 CONECT 58 57 59 CONECT 59 58 60 81 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 167 CONECT 63 62 64 168 169 CONECT 64 63 65 170 171 CONECT 65 64 66 172 173 CONECT 66 65 67 68 174 CONECT 67 66 175 176 CONECT 68 66 69 177 178 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 179 CONECT 72 71 73 180 181 CONECT 73 72 74 182 183 CONECT 74 73 75 184 185 CONECT 75 74 76 186 CONECT 76 75 77 187 188 CONECT 77 76 78 189 190 CONECT 78 77 79 191 192 CONECT 79 78 80 193 194 CONECT 80 79 195 196 CONECT 81 59 82 197 CONECT 82 81 57 CONECT 83 56 84 198 CONECT 84 83 54 CONECT 85 36 86 87 199 CONECT 86 85 200 201 202 CONECT 87 85 203 CONECT 88 24 89 115 204 CONECT 89 88 90 CONECT 90 89 91 99 205 CONECT 91 90 92 CONECT 92 91 93 95 206 CONECT 93 92 94 207 208 CONECT 94 93 209 CONECT 95 92 96 97 210 CONECT 96 95 211 CONECT 97 95 98 99 212 CONECT 98 97 213 CONECT 99 97 100 90 214 CONECT 100 99 101 CONECT 101 100 102 113 215 CONECT 102 101 103 CONECT 103 102 104 106 216 CONECT 104 103 105 217 218 CONECT 105 104 219 CONECT 106 103 107 108 220 CONECT 107 106 221 CONECT 108 106 109 113 222 CONECT 109 108 110 CONECT 110 109 111 112 CONECT 111 110 223 224 CONECT 112 110 CONECT 113 108 114 101 225 CONECT 114 113 226 CONECT 115 88 116 119 CONECT 116 115 117 227 CONECT 117 116 118 CONECT 118 117 119 228 CONECT 119 118 115 229 CONECT 120 1 CONECT 121 1 CONECT 122 1 CONECT 123 4 CONECT 124 4 CONECT 125 7 CONECT 126 8 CONECT 127 8 CONECT 128 10 CONECT 129 10 CONECT 130 12 CONECT 131 13 CONECT 132 13 CONECT 133 14 CONECT 134 15 CONECT 135 15 CONECT 136 17 CONECT 137 17 CONECT 138 23 CONECT 139 24 CONECT 140 27 CONECT 141 28 CONECT 142 29 CONECT 143 29 CONECT 144 29 CONECT 145 30 CONECT 146 31 CONECT 147 32 CONECT 148 32 CONECT 149 35 CONECT 150 36 CONECT 151 39 CONECT 152 40 CONECT 153 42 CONECT 154 44 CONECT 155 45 CONECT 156 45 CONECT 157 45 CONECT 158 46 CONECT 159 47 CONECT 160 47 CONECT 161 48 CONECT 162 49 CONECT 163 50 CONECT 164 51 CONECT 165 52 CONECT 166 53 CONECT 167 62 CONECT 168 63 CONECT 169 63 CONECT 170 64 CONECT 171 64 CONECT 172 65 CONECT 173 65 CONECT 174 66 CONECT 175 67 CONECT 176 67 CONECT 177 68 CONECT 178 68 CONECT 179 71 CONECT 180 72 CONECT 181 72 CONECT 182 73 CONECT 183 73 CONECT 184 74 CONECT 185 74 CONECT 186 75 CONECT 187 76 CONECT 188 76 CONECT 189 77 CONECT 190 77 CONECT 191 78 CONECT 192 78 CONECT 193 79 CONECT 194 79 CONECT 195 80 CONECT 196 80 CONECT 197 81 CONECT 198 83 CONECT 199 85 CONECT 200 86 CONECT 201 86 CONECT 202 86 CONECT 203 87 CONECT 204 88 CONECT 205 90 CONECT 206 92 CONECT 207 93 CONECT 208 93 CONECT 209 94 CONECT 210 95 CONECT 211 96 CONECT 212 97 CONECT 213 98 CONECT 214 99 CONECT 215 101 CONECT 216 103 CONECT 217 104 CONECT 218 104 CONECT 219 105 CONECT 220 106 CONECT 221 107 CONECT 222 108 CONECT 223 111 CONECT 224 111 CONECT 225 113 CONECT 226 114 CONECT 227 116 CONECT 228 118 CONECT 229 119 MASTER 0 0 0 0 0 0 0 0 229 0 470 0 END SMILES for NP0021769 (Tallysomycin A)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]([H])(C2=C([H])N=C([H])N2[H])[C@]([H])(N([H])C(=O)C2=NC(=NC(N([H])[H])=C2C([H])([H])[H])[C@]([H])(N([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])C2=NC(=C([H])S2)C2=NC(=C([H])S2)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)N([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0021769 (Tallysomycin A)InChI=1S/C68H110N22O27S2/c1-25-42(87-57(89-55(25)74)31(16-38(72)95)81-18-30(71)56(75)105)59(107)88-44(52(32-19-78-24-82-32)114-67-54(48(101)45(98)36(20-91)113-67)115-66-50(103)53(116-68(76)110)46(99)37(21-92)112-66)61(109)83-26(2)35(94)17-40(97)86-43(27(3)93)60(108)90-62(117-65-49(102)47(100)41(73)28(4)111-65)51(104)64-85-34(23-119-64)63-84-33(22-118-63)58(106)80-13-7-9-29(70)15-39(96)79-14-8-12-77-11-6-5-10-69/h19,22-24,26-31,35-37,41,43-54,62,65-67,77,81,91-94,98-104H,5-18,20-21,69-71,73H2,1-4H3,(H2,72,95)(H2,75,105)(H2,76,110)(H,78,82)(H,79,96)(H,80,106)(H,83,109)(H,86,97)(H,88,107)(H,90,108)(H2,74,87,89)/t26-,27-,28+,29-,30-,31+,35-,36-,37+,41-,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53+,54+,62+,65-,66-,67+/m0/s1 3D Structure for NP0021769 (Tallysomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C68H107N21O27S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1714.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1713.70867 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6R)-2-{[(2S,3R,4R,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S)-4-{[(1S,2S)-1-{[(1R,2S)-1-{[(2S,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-[4-(4-{[(4S)-4-amino-5-({3-[(4-aminobutyl)amino]propyl}carbamoyl)pentyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6R)-2-{[(2S,3R,4R,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2S,3S)-4-{[(1S,2S)-1-{[(1R,2S)-1-{[(2S,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-[4-(4-{[(4S)-4-amino-5-({3-[(4-aminobutyl)amino]propyl}carbamoyl)pentyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)C(NC(=O)CC(O)C(C)NC(=O)C(NC(=O)C1=C(C)C(N)=NC(=N1)C1CC(=O)N1CC(N)C(N)=O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NC(OC1OC(C)C(N)C(O)C1O)C(O)C1=NC(=CS1)C1=NC(=CS1)C(=O)NCCCC(N)CC(=O)NCCCNCCCCN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H107N21O27S2/c1-25-42(85-57(87-55(25)73)34-16-40(96)89(34)19-30(71)56(74)104)59(106)86-44(52(31-18-77-24-80-31)113-67-54(48(100)45(97)36(20-90)112-67)114-66-50(102)53(115-68(75)109)46(98)37(21-91)111-66)61(108)81-26(2)35(93)17-39(95)84-43(27(3)92)60(107)88-62(116-65-49(101)47(99)41(72)28(4)110-65)51(103)64-83-33(23-118-64)63-82-32(22-117-63)58(105)79-13-7-9-29(70)15-38(94)78-14-8-12-76-11-6-5-10-69/h18,22-24,26-30,34-37,41,43-54,62,65-67,76,90-93,97-103H,5-17,19-21,69-72H2,1-4H3,(H2,74,104)(H2,75,109)(H,77,80)(H,78,94)(H,79,105)(H,81,108)(H,84,95)(H,86,106)(H,88,107)(H2,73,85,87) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IUZIUBADUYIATQ-UHFFFAOYSA-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 | NPA024869 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589148 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
