Showing NP-Card for CB-182390 (NP0009590)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:12:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:03:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009590 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CB-182390 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CB-182390 is found in Streptomyces fradiae. Based on a literature review very few articles have been published on (4R)-4-{[(1S)-1-{[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-(butan-2-yl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26-octahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-24,28,31-trimethyl-2,29-dioxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-30-yl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009590 (CB-182390)
Mrv1652307012120333D
226228 0 0 0 0 999 V2000
18.7757 5.7097 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6175 4.8315 0.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4934 5.7186 -0.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9948 6.5134 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4526 5.1911 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6185 4.0354 -0.7659 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2879 2.7215 -0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2982 1.6112 -0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5963 1.9243 1.0500 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6829 0.8600 1.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5738 0.4856 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4766 0.8790 -0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5439 -0.3622 1.1340 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4380 -0.7865 0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1256 -2.2352 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1981 -3.1243 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3077 -3.6495 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4072 -4.3796 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0428 -4.3675 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2073 -4.9784 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6739 -4.8403 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9387 -4.0690 2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7632 -3.4475 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2887 -3.5805 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2322 0.0189 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3868 1.0177 1.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9677 -0.3231 0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 0.4365 0.5066 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1907 0.0058 1.8698 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8356 -1.4556 1.8945 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2872 -1.8111 3.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 -0.9192 4.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 -3.0733 3.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 0.0995 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0900 -0.7713 -1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 0.6725 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 0.3883 -1.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.2504 0.7750 -3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 0.4432 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 1.4782 -0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7059 -0.5895 1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 1.3628 0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 2.0899 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4180 5.2675 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.6735 5.3100 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7094 4.8636 2.1492 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 5.2351 2.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4645 6.6152 1.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1615 7.2383 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0837 7.9398 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0029 4.1279 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2787 4.6713 0.7856 C 0 0 2 0 0 0 0 0 0 0 0 0
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19.6916 5.2723 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6709 6.7488 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.6950 5.8062 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.8621 7.0937 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.8979 4.9360 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9480 4.2960 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.0612 2.6756 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8964 0.6729 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6018 1.5438 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0276 2.8906 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3568 2.1162 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2408 1.2101 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009590 (CB-182390)
RDKit 3D
226228 0 0 0 0 0 0 0 0999 V2000
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97 99 1 0
99100 1 0
100101 2 0
100102 1 0
96103 1 0
103104 2 0
103105 1 0
105106 1 0
106107 1 0
107108 1 0
107109 1 0
109110 1 0
106111 1 0
111112 2 0
111113 1 0
113114 1 0
114115 1 0
24 16 1 0
114 45 1 0
24 19 1 0
1116 1 0
1117 1 0
1118 1 0
2119 1 0
2120 1 0
3121 1 6
4122 1 0
4123 1 0
4124 1 0
5125 1 0
5126 1 0
6127 1 0
6128 1 0
7129 1 0
7130 1 0
8131 1 0
8132 1 0
9133 1 0
9134 1 0
10135 1 0
10136 1 0
13137 1 0
14138 1 6
15139 1 0
15140 1 0
17141 1 0
18142 1 0
20143 1 0
21144 1 0
22145 1 0
23146 1 0
27147 1 0
28148 1 1
29149 1 0
29150 1 0
30151 1 0
30152 1 0
33153 1 0
36154 1 0
37155 1 6
38156 1 0
38157 1 0
40158 1 0
40159 1 0
44160 1 0
45161 1 6
49162 1 0
49163 1 0
49164 1 0
50165 1 0
50166 1 0
53167 1 0
54168 1 6
55169 1 0
55170 1 0
55171 1 0
58172 1 0
59173 1 1
60174 1 0
60175 1 0
63176 1 0
66177 1 0
67178 1 6
68179 1 0
68180 1 0
69181 1 0
69182 1 0
70183 1 0
70184 1 0
71185 1 0
71186 1 0
72187 1 0
72188 1 0
75189 1 0
76190 1 1
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77192 1 0
80193 1 0
83194 1 0
84195 1 0
84196 1 0
87197 1 0
88198 1 6
89199 1 0
89200 1 0
91201 1 0
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95203 1 0
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97205 1 1
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102211 1 0
105212 1 0
106213 1 1
107214 1 1
108215 1 0
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109219 1 0
110220 1 0
110221 1 0
110222 1 0
114223 1 1
115224 1 0
115225 1 0
115226 1 0
M END
3D SDF for NP0009590 (CB-182390)
Mrv1652307012120333D
226228 0 0 0 0 999 V2000
18.7757 5.7097 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6175 4.8315 0.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4934 5.7186 -0.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9948 6.5134 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4526 5.1911 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6185 4.0354 -0.7659 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2879 2.7215 -0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2982 1.6112 -0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5963 1.9243 1.0500 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6829 0.8600 1.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5738 0.4856 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4766 0.8790 -0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5439 -0.3622 1.1340 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4380 -0.7865 0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1256 -2.2352 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1981 -3.1243 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3077 -3.6495 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4072 -4.3796 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0428 -4.3675 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2073 -4.9784 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6739 -4.8403 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9387 -4.0690 2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7632 -3.4475 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2887 -3.5805 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2322 0.0189 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3868 1.0177 1.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9677 -0.3231 0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 0.4365 0.5066 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1907 0.0058 1.8698 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8356 -1.4556 1.8945 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2872 -1.8111 3.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 -0.9192 4.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 -3.0733 3.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 0.0995 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0900 -0.7713 -1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 0.6725 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 0.3883 -1.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6673 -0.6785 -2.5513 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7574 -0.3880 -3.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 -1.4420 -4.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 0.7750 -3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 0.4432 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 1.4782 -0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 -0.5423 -1.2951 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2619 -0.4944 -0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2678 0.1090 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -0.5895 1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 1.3628 0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 2.0899 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 1.9905 -0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1941 3.1353 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 2.8529 -1.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 4.4785 -0.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4180 5.2675 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5271 4.8360 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6735 5.3100 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6929 5.8920 1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7094 4.8636 2.1492 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 5.2351 2.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4645 6.6152 1.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1615 7.2383 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0837 7.9398 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9252 7.1805 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0029 4.1279 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3602 3.0155 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3848 4.0194 1.7275 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2787 4.6713 0.7856 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5735 5.0564 1.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4991 5.7364 0.5027 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9052 7.0101 -0.0624 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8675 7.6890 -1.0162 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1105 8.0246 -0.3112 N 0 0 1 0 0 0 0 0 0 0 0 0
-9.4878 3.7717 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4602 3.7243 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0049 0.2299 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9164 -6.0125 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0340 -5.7281 -0.8117 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3659 -8.1416 -1.0382 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6035 -8.5263 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7711 -8.2522 -3.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2722 -5.4031 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 -5.0355 -3.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8986 -5.4290 -2.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5914 -5.4199 -1.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7994 -6.5756 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -5.9316 -2.7121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3139 -6.7308 -2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.8134 5.6986 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6916 5.2723 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6709 6.7488 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3638 4.2047 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9145 4.1665 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0317 6.5657 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6950 5.8062 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2030 7.2012 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8621 7.0937 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7423 6.0395 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8979 4.9360 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9480 4.2960 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8623 3.8797 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7873 2.3951 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0612 2.6756 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8964 0.6729 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6018 1.5438 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0276 2.8906 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3568 2.1162 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2408 1.2101 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3044 -0.0255 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
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100101 2 0 0 0 0
100102 1 0 0 0 0
96103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
106111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
24 16 1 0 0 0 0
114 45 1 0 0 0 0
24 19 1 0 0 0 0
1116 1 0 0 0 0
1117 1 0 0 0 0
1118 1 0 0 0 0
2119 1 0 0 0 0
2120 1 0 0 0 0
3121 1 6 0 0 0
4122 1 0 0 0 0
4123 1 0 0 0 0
4124 1 0 0 0 0
5125 1 0 0 0 0
5126 1 0 0 0 0
6127 1 0 0 0 0
6128 1 0 0 0 0
7129 1 0 0 0 0
7130 1 0 0 0 0
8131 1 0 0 0 0
8132 1 0 0 0 0
9133 1 0 0 0 0
9134 1 0 0 0 0
10135 1 0 0 0 0
10136 1 0 0 0 0
13137 1 0 0 0 0
14138 1 6 0 0 0
15139 1 0 0 0 0
15140 1 0 0 0 0
17141 1 0 0 0 0
18142 1 0 0 0 0
20143 1 0 0 0 0
21144 1 0 0 0 0
22145 1 0 0 0 0
23146 1 0 0 0 0
27147 1 0 0 0 0
28148 1 1 0 0 0
29149 1 0 0 0 0
29150 1 0 0 0 0
30151 1 0 0 0 0
30152 1 0 0 0 0
33153 1 0 0 0 0
36154 1 0 0 0 0
37155 1 6 0 0 0
38156 1 0 0 0 0
38157 1 0 0 0 0
40158 1 0 0 0 0
40159 1 0 0 0 0
44160 1 0 0 0 0
45161 1 6 0 0 0
49162 1 0 0 0 0
49163 1 0 0 0 0
49164 1 0 0 0 0
50165 1 0 0 0 0
50166 1 0 0 0 0
53167 1 0 0 0 0
54168 1 6 0 0 0
55169 1 0 0 0 0
55170 1 0 0 0 0
55171 1 0 0 0 0
58172 1 0 0 0 0
59173 1 1 0 0 0
60174 1 0 0 0 0
60175 1 0 0 0 0
63176 1 0 0 0 0
66177 1 0 0 0 0
67178 1 6 0 0 0
68179 1 0 0 0 0
68180 1 0 0 0 0
69181 1 0 0 0 0
69182 1 0 0 0 0
70183 1 0 0 0 0
70184 1 0 0 0 0
71185 1 0 0 0 0
71186 1 0 0 0 0
72187 1 0 0 0 0
72188 1 0 0 0 0
75189 1 0 0 0 0
76190 1 1 0 0 0
77191 1 0 0 0 0
77192 1 0 0 0 0
80193 1 0 0 0 0
83194 1 0 0 0 0
84195 1 0 0 0 0
84196 1 0 0 0 0
87197 1 0 0 0 0
88198 1 6 0 0 0
89199 1 0 0 0 0
89200 1 0 0 0 0
91201 1 0 0 0 0
91202 1 0 0 0 0
95203 1 0 0 0 0
96204 1 6 0 0 0
97205 1 1 0 0 0
98206 1 0 0 0 0
98207 1 0 0 0 0
98208 1 0 0 0 0
99209 1 0 0 0 0
99210 1 0 0 0 0
102211 1 0 0 0 0
105212 1 0 0 0 0
106213 1 1 0 0 0
107214 1 1 0 0 0
108215 1 0 0 0 0
108216 1 0 0 0 0
108217 1 0 0 0 0
109218 1 0 0 0 0
109219 1 0 0 0 0
110220 1 0 0 0 0
110221 1 0 0 0 0
110222 1 0 0 0 0
114223 1 1 0 0 0
115224 1 0 0 0 0
115225 1 0 0 0 0
115226 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009590
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H111N17O25/c1-9-36(3)19-13-11-12-14-23-53(93)80-46(28-41-33-77-43-21-16-15-20-42(41)43)67(108)83-45(24-25-56(96)97)66(107)85-48(30-52(76)92)70(111)89-62-40(7)115-73(114)61(37(4)10-2)88-71(112)60(38(5)27-57(98)99)87-69(110)47(29-51(75)91)81-54(94)34-78-64(105)49(31-58(100)101)86-65(106)44(22-17-18-26-74)82-68(109)50(32-59(102)103)84-63(104)39(6)79-55(95)35-90(8)72(62)113/h15-16,20-21,33,36-40,44-50,60-62,77H,9-14,17-19,22-32,34-35,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,105)(H,79,95)(H,80,93)(H,81,94)(H,82,109)(H,83,108)(H,84,104)(H,85,107)(H,86,106)(H,87,110)(H,88,112)(H,89,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t36-,37-,38-,39-,40+,44+,45+,46-,47+,48-,49-,50-,60+,61-,62-/m0/s1
> <INCHI_KEY>
ZOVQEJYKGXDSGO-AUINUNASSA-N
> <FORMULA>
C73H111N17O25
> <MOLECULAR_WEIGHT>
1626.785
> <EXACT_MASS>
1625.793702142
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
226
> <JCHEM_AVERAGE_POLARIZABILITY>
168.60883138454506
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1S)-1-{[(3S,6R,9R,15S,18R,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15,21-bis(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-[(8S)-8-methyldecanamido]propanamido]butanoic acid
> <JCHEM_LOGP>
-8.131426561116168
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.4792818162965347
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.050912834156383
> <JCHEM_PKA_STRONGEST_BASIC>
10.182366940078017
> <JCHEM_POLAR_SURFACE_AREA>
673.0000000000001
> <JCHEM_REFRACTIVITY>
397.7243000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S)-1-{[(3S,6R,9R,15S,18R,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15,21-bis(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-[(8S)-8-methyldecanamido]propanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009590 (CB-182390)
RDKit 3D
226228 0 0 0 0 0 0 0 0999 V2000
18.7757 5.7097 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6175 4.8315 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4934 5.7186 -0.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9948 6.5134 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4526 5.1911 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6185 4.0354 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2879 2.7215 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2982 1.6112 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5963 1.9243 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6829 0.8600 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5738 0.4856 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4766 0.8790 -0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5439 -0.3622 1.1340 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4380 -0.7865 0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1256 -2.2352 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1981 -3.1243 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3077 -3.6495 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4072 -4.3796 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0428 -4.3675 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2073 -4.9784 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6739 -4.8403 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9387 -4.0690 2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7632 -3.4475 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2887 -3.5805 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2322 0.0189 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3868 1.0177 1.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9677 -0.3231 0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 0.4365 0.5066 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1907 0.0058 1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 -1.4556 1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2872 -1.8111 3.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 -0.9192 4.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 -3.0733 3.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 0.0995 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0900 -0.7713 -1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 0.6725 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 0.3883 -1.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6673 -0.6785 -2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 -0.3880 -3.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 -1.4420 -4.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 0.7750 -3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 0.4432 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 1.4782 -0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 -0.5423 -1.2951 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2619 -0.4944 -0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2678 0.1090 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -0.5895 1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 1.3628 0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 2.0899 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 1.9905 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 3.1353 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 2.8529 -1.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 4.4785 -0.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4180 5.2675 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5271 4.8360 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6735 5.3100 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6929 5.8920 1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7094 4.8636 2.1492 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 5.2351 2.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4645 6.6152 1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1615 7.2383 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0837 7.9398 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9252 7.1805 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0029 4.1279 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3602 3.0155 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3848 4.0194 1.7275 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2787 4.6713 0.7856 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5735 5.0564 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4991 5.7364 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9052 7.0101 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8675 7.6890 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1105 8.0246 -0.3112 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4878 3.7717 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4602 3.7243 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6068 3.0359 -0.7368 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3873 2.1211 0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2023 1.1843 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0049 0.2299 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0462 0.2462 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7640 -0.7501 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6489 1.3282 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0145 1.5540 2.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6305 0.3878 0.8588 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6498 -0.9143 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8739 -1.9116 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7606 -1.5676 2.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2598 -3.1326 1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6788 -4.0163 0.4885 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5311 -5.2886 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9643 -4.9709 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9164 -6.0125 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3562 -3.8109 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2909 -4.3360 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1046 -4.3262 2.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1869 -4.6397 0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0340 -5.7281 -0.8117 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5319 -6.9722 -0.0881 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4780 -7.4263 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3659 -8.1416 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6035 -8.5263 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5163 -9.1022 -1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -8.2522 -3.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2722 -5.4031 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 -5.0355 -3.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8986 -5.4290 -2.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -4.6209 -1.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5914 -5.4199 -1.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7994 -6.5756 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -5.9316 -2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -6.7308 -2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 -3.5017 -2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -3.7914 -3.8374 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 -2.2639 -2.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 -1.8393 -0.8311 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1183 -1.8426 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8134 5.6986 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6916 5.2723 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6709 6.7488 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3638 4.2047 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9145 4.1665 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0317 6.5657 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6950 5.8062 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2030 7.2012 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8621 7.0937 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7423 6.0395 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8979 4.9360 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9480 4.2960 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8623 3.8797 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7873 2.3951 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0612 2.6756 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8964 0.6729 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6018 1.5438 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0276 2.8906 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3568 2.1162 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2408 1.2101 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3044 -0.0255 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6115 -0.6671 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6711 -0.4445 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8340 -2.5005 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2123 -2.4857 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5650 -3.4433 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7518 -4.8993 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7570 -5.5742 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5896 -5.3234 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2744 -3.9313 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1810 -2.8529 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8306 -1.1699 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 1.4901 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 0.6372 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9810 0.2077 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6951 -2.0923 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0381 -1.6563 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 -3.8705 3.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 1.4066 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 1.3622 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 -1.6549 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7345 -0.7424 -3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 -1.4008 -5.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7097 -2.2544 -3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -1.4046 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 0.2038 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 1.4594 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 2.3986 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 3.0052 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2924 1.3311 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 2.3583 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2768 4.9705 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1227 6.3145 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 4.0816 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4223 4.4335 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009590 (CB-182390)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 18.776 5.710 0.639 0.00 0.00 C+0 HETATM 2 C UNK 0 17.617 4.832 0.134 0.00 0.00 C+0 HETATM 3 C UNK 0 16.493 5.719 -0.270 0.00 0.00 C+0 HETATM 4 C UNK 0 15.995 6.513 0.936 0.00 0.00 C+0 HETATM 5 C UNK 0 15.453 5.191 -1.149 0.00 0.00 C+0 HETATM 6 C UNK 0 14.618 4.035 -0.766 0.00 0.00 C+0 HETATM 7 C UNK 0 15.288 2.721 -0.579 0.00 0.00 C+0 HETATM 8 C UNK 0 14.298 1.611 -0.219 0.00 0.00 C+0 HETATM 9 C UNK 0 13.596 1.924 1.050 0.00 0.00 C+0 HETATM 10 C UNK 0 12.683 0.860 1.544 0.00 0.00 C+0 HETATM 11 C UNK 0 11.574 0.486 0.653 0.00 0.00 C+0 HETATM 12 O UNK 0 11.477 0.879 -0.531 0.00 0.00 O+0 HETATM 13 N UNK 0 10.544 -0.362 1.134 0.00 0.00 N+0 HETATM 14 C UNK 0 9.438 -0.787 0.348 0.00 0.00 C+0 HETATM 15 C UNK 0 9.126 -2.235 0.356 0.00 0.00 C+0 HETATM 16 C UNK 0 10.198 -3.124 -0.133 0.00 0.00 C+0 HETATM 17 C UNK 0 10.308 -3.650 -1.429 0.00 0.00 C+0 HETATM 18 N UNK 0 11.407 -4.380 -1.512 0.00 0.00 N+0 HETATM 19 C UNK 0 12.043 -4.367 -0.321 0.00 0.00 C+0 HETATM 20 C UNK 0 13.207 -4.978 0.092 0.00 0.00 C+0 HETATM 21 C UNK 0 13.674 -4.840 1.378 0.00 0.00 C+0 HETATM 22 C UNK 0 12.939 -4.069 2.245 0.00 0.00 C+0 HETATM 23 C UNK 0 11.763 -3.447 1.843 0.00 0.00 C+0 HETATM 24 C UNK 0 11.289 -3.580 0.554 0.00 0.00 C+0 HETATM 25 C UNK 0 8.232 0.019 0.699 0.00 0.00 C+0 HETATM 26 O UNK 0 8.387 1.018 1.432 0.00 0.00 O+0 HETATM 27 N UNK 0 6.968 -0.323 0.227 0.00 0.00 N+0 HETATM 28 C UNK 0 5.753 0.437 0.507 0.00 0.00 C+0 HETATM 29 C UNK 0 5.191 0.006 1.870 0.00 0.00 C+0 HETATM 30 C UNK 0 4.836 -1.456 1.895 0.00 0.00 C+0 HETATM 31 C UNK 0 4.287 -1.811 3.227 0.00 0.00 C+0 HETATM 32 O UNK 0 4.231 -0.919 4.111 0.00 0.00 O+0 HETATM 33 O UNK 0 3.836 -3.073 3.543 0.00 0.00 O+0 HETATM 34 C UNK 0 4.733 0.100 -0.526 0.00 0.00 C+0 HETATM 35 O UNK 0 5.090 -0.771 -1.372 0.00 0.00 O+0 HETATM 36 N UNK 0 3.470 0.673 -0.585 0.00 0.00 N+0 HETATM 37 C UNK 0 2.452 0.388 -1.541 0.00 0.00 C+0 HETATM 38 C UNK 0 2.667 -0.679 -2.551 0.00 0.00 C+0 HETATM 39 C UNK 0 3.757 -0.388 -3.535 0.00 0.00 C+0 HETATM 40 N UNK 0 4.253 -1.442 -4.334 0.00 0.00 N+0 HETATM 41 O UNK 0 4.250 0.775 -3.673 0.00 0.00 O+0 HETATM 42 C UNK 0 1.068 0.443 -1.066 0.00 0.00 C+0 HETATM 43 O UNK 0 0.745 1.478 -0.387 0.00 0.00 O+0 HETATM 44 N UNK 0 0.102 -0.542 -1.295 0.00 0.00 N+0 HETATM 45 C UNK 0 -1.262 -0.494 -0.872 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.268 0.109 0.534 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.706 -0.590 1.413 0.00 0.00 O+0 HETATM 48 N UNK 0 -1.879 1.363 0.746 0.00 0.00 N+0 HETATM 49 C UNK 0 -1.491 2.090 1.969 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.856 1.990 -0.117 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.194 3.135 -0.796 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.524 2.853 -1.853 0.00 0.00 O+0 HETATM 53 N UNK 0 -2.229 4.479 -0.401 0.00 0.00 N+0 HETATM 54 C UNK 0 -3.418 5.268 -0.094 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.527 4.836 -0.962 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.674 5.310 1.369 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.693 5.892 1.984 0.00 0.00 O+0 HETATM 58 N UNK 0 -4.709 4.864 2.149 0.00 0.00 N+0 HETATM 59 C UNK 0 -6.122 5.235 2.239 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.465 6.615 1.937 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.162 7.238 0.683 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.084 7.940 0.535 0.00 0.00 O+0 HETATM 63 O UNK 0 -6.925 7.181 -0.461 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.003 4.128 1.870 0.00 0.00 C+0 HETATM 65 O UNK 0 -6.360 3.015 1.628 0.00 0.00 O+0 HETATM 66 N UNK 0 -8.385 4.019 1.728 0.00 0.00 N+0 HETATM 67 C UNK 0 -9.279 4.671 0.786 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.573 5.056 1.455 0.00 0.00 C+0 HETATM 69 C UNK 0 -11.499 5.736 0.503 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.905 7.010 -0.062 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.867 7.689 -1.016 0.00 0.00 C+0 HETATM 72 N UNK 0 -13.111 8.025 -0.311 0.00 0.00 N+0 HETATM 73 C UNK 0 -9.488 3.772 -0.405 0.00 0.00 C+0 HETATM 74 O UNK 0 -8.460 3.724 -1.174 0.00 0.00 O+0 HETATM 75 N UNK 0 -10.607 3.036 -0.737 0.00 0.00 N+0 HETATM 76 C UNK 0 -11.387 2.121 0.049 0.00 0.00 C+0 HETATM 77 C UNK 0 -12.202 1.184 -0.835 0.00 0.00 C+0 HETATM 78 C UNK 0 -13.005 0.230 -0.039 0.00 0.00 C+0 HETATM 79 O UNK 0 -13.046 0.246 1.225 0.00 0.00 O+0 HETATM 80 O UNK 0 -13.764 -0.750 -0.675 0.00 0.00 O+0 HETATM 81 C UNK 0 -10.649 1.328 1.032 0.00 0.00 C+0 HETATM 82 O UNK 0 -11.014 1.554 2.267 0.00 0.00 O+0 HETATM 83 N UNK 0 -9.630 0.388 0.859 0.00 0.00 N+0 HETATM 84 C UNK 0 -9.650 -0.914 0.240 0.00 0.00 C+0 HETATM 85 C UNK 0 -9.874 -1.912 1.322 0.00 0.00 C+0 HETATM 86 O UNK 0 -10.761 -1.568 2.181 0.00 0.00 O+0 HETATM 87 N UNK 0 -9.260 -3.133 1.514 0.00 0.00 N+0 HETATM 88 C UNK 0 -8.679 -4.016 0.489 0.00 0.00 C+0 HETATM 89 C UNK 0 -9.531 -5.289 0.568 0.00 0.00 C+0 HETATM 90 C UNK 0 -10.964 -4.971 0.288 0.00 0.00 C+0 HETATM 91 N UNK 0 -11.916 -6.013 0.328 0.00 0.00 N+0 HETATM 92 O UNK 0 -11.356 -3.811 0.019 0.00 0.00 O+0 HETATM 93 C UNK 0 -7.291 -4.336 0.924 0.00 0.00 C+0 HETATM 94 O UNK 0 -7.105 -4.326 2.211 0.00 0.00 O+0 HETATM 95 N UNK 0 -6.187 -4.640 0.122 0.00 0.00 N+0 HETATM 96 C UNK 0 -6.034 -5.728 -0.812 0.00 0.00 C+0 HETATM 97 C UNK 0 -5.532 -6.972 -0.088 0.00 0.00 C+0 HETATM 98 C UNK 0 -6.478 -7.426 0.998 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.366 -8.142 -1.038 0.00 0.00 C+0 HETATM 100 C UNK 0 -6.604 -8.526 -1.714 0.00 0.00 C+0 HETATM 101 O UNK 0 -7.516 -9.102 -1.085 0.00 0.00 O+0 HETATM 102 O UNK 0 -6.771 -8.252 -3.060 0.00 0.00 O+0 HETATM 103 C UNK 0 -5.272 -5.403 -2.027 0.00 0.00 C+0 HETATM 104 O UNK 0 -6.015 -5.035 -3.031 0.00 0.00 O+0 HETATM 105 N UNK 0 -3.899 -5.429 -2.269 0.00 0.00 N+0 HETATM 106 C UNK 0 -2.847 -4.621 -1.688 0.00 0.00 C+0 HETATM 107 C UNK 0 -1.591 -5.420 -1.440 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.799 -6.576 -0.485 0.00 0.00 C+0 HETATM 109 C UNK 0 -0.944 -5.932 -2.712 0.00 0.00 C+0 HETATM 110 C UNK 0 0.314 -6.731 -2.345 0.00 0.00 C+0 HETATM 111 C UNK 0 -2.495 -3.502 -2.600 0.00 0.00 C+0 HETATM 112 O UNK 0 -2.472 -3.791 -3.837 0.00 0.00 O+0 HETATM 113 O UNK 0 -2.222 -2.264 -2.116 0.00 0.00 O+0 HETATM 114 C UNK 0 -1.923 -1.839 -0.831 0.00 0.00 C+0 HETATM 115 C UNK 0 -3.118 -1.843 0.094 0.00 0.00 C+0 HETATM 116 H UNK 0 18.813 5.699 1.739 0.00 0.00 H+0 HETATM 117 H UNK 0 19.692 5.272 0.185 0.00 0.00 H+0 HETATM 118 H UNK 0 18.671 6.749 0.259 0.00 0.00 H+0 HETATM 119 H UNK 0 17.364 4.205 1.027 0.00 0.00 H+0 HETATM 120 H UNK 0 17.915 4.167 -0.681 0.00 0.00 H+0 HETATM 121 H UNK 0 17.032 6.566 -0.878 0.00 0.00 H+0 HETATM 122 H UNK 0 15.695 5.806 1.764 0.00 0.00 H+0 HETATM 123 H UNK 0 15.203 7.201 0.645 0.00 0.00 H+0 HETATM 124 H UNK 0 16.862 7.094 1.306 0.00 0.00 H+0 HETATM 125 H UNK 0 14.742 6.040 -1.439 0.00 0.00 H+0 HETATM 126 H UNK 0 15.898 4.936 -2.177 0.00 0.00 H+0 HETATM 127 H UNK 0 13.948 4.296 0.112 0.00 0.00 H+0 HETATM 128 H UNK 0 13.862 3.880 -1.601 0.00 0.00 H+0 HETATM 129 H UNK 0 15.787 2.395 -1.531 0.00 0.00 H+0 HETATM 130 H UNK 0 16.061 2.676 0.201 0.00 0.00 H+0 HETATM 131 H UNK 0 14.896 0.673 -0.125 0.00 0.00 H+0 HETATM 132 H UNK 0 13.602 1.544 -1.093 0.00 0.00 H+0 HETATM 133 H UNK 0 13.028 2.891 0.934 0.00 0.00 H+0 HETATM 134 H UNK 0 14.357 2.116 1.842 0.00 0.00 H+0 HETATM 135 H UNK 0 12.241 1.210 2.501 0.00 0.00 H+0 HETATM 136 H UNK 0 13.304 -0.026 1.828 0.00 0.00 H+0 HETATM 137 H UNK 0 10.611 -0.667 2.146 0.00 0.00 H+0 HETATM 138 H UNK 0 9.671 -0.445 -0.719 0.00 0.00 H+0 HETATM 139 H UNK 0 8.834 -2.501 1.415 0.00 0.00 H+0 HETATM 140 H UNK 0 8.212 -2.486 -0.249 0.00 0.00 H+0 HETATM 141 H UNK 0 9.565 -3.443 -2.187 0.00 0.00 H+0 HETATM 142 H UNK 0 11.752 -4.899 -2.367 0.00 0.00 H+0 HETATM 143 H UNK 0 13.757 -5.574 -0.627 0.00 0.00 H+0 HETATM 144 H UNK 0 14.590 -5.323 1.706 0.00 0.00 H+0 HETATM 145 H UNK 0 13.274 -3.931 3.271 0.00 0.00 H+0 HETATM 146 H UNK 0 11.181 -2.853 2.533 0.00 0.00 H+0 HETATM 147 H UNK 0 6.831 -1.170 -0.380 0.00 0.00 H+0 HETATM 148 H UNK 0 5.969 1.490 0.545 0.00 0.00 H+0 HETATM 149 H UNK 0 4.315 0.637 2.077 0.00 0.00 H+0 HETATM 150 H UNK 0 5.981 0.208 2.617 0.00 0.00 H+0 HETATM 151 H UNK 0 5.695 -2.092 1.613 0.00 0.00 H+0 HETATM 152 H UNK 0 4.038 -1.656 1.147 0.00 0.00 H+0 HETATM 153 H UNK 0 4.434 -3.870 3.641 0.00 0.00 H+0 HETATM 154 H UNK 0 3.273 1.407 0.189 0.00 0.00 H+0 HETATM 155 H UNK 0 2.569 1.362 -2.258 0.00 0.00 H+0 HETATM 156 H UNK 0 2.873 -1.655 -2.053 0.00 0.00 H+0 HETATM 157 H UNK 0 1.734 -0.742 -3.166 0.00 0.00 H+0 HETATM 158 H UNK 0 4.163 -1.401 -5.351 0.00 0.00 H+0 HETATM 159 H UNK 0 4.710 -2.254 -3.869 0.00 0.00 H+0 HETATM 160 H UNK 0 0.394 -1.405 -1.824 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.807 0.204 -1.516 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.944 1.459 2.669 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.453 2.399 2.448 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.922 3.005 1.712 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.292 1.331 -0.874 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.655 2.358 0.583 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.277 4.971 -0.315 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.123 6.314 -0.455 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.159 4.082 -1.725 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.422 4.434 -0.496 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.875 5.682 -1.627 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.461 4.079 2.848 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.277 5.239 3.426 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.575 6.736 2.127 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.037 7.308 2.745 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.606 7.349 -1.391 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.949 3.356 2.368 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.829 5.624 0.454 0.00 0.00 H+0 HETATM 179 H UNK 0 -11.038 4.270 2.052 0.00 0.00 H+0 HETATM 180 H UNK 0 -10.274 5.844 2.211 0.00 0.00 H+0 HETATM 181 H UNK 0 -11.725 5.084 -0.361 0.00 0.00 H+0 HETATM 182 H UNK 0 -12.468 6.025 0.966 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.683 7.744 0.724 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.976 6.845 -0.642 0.00 0.00 H+0 HETATM 185 H UNK 0 -12.105 7.093 -1.909 0.00 0.00 H+0 HETATM 186 H UNK 0 -11.462 8.664 -1.355 0.00 0.00 H+0 HETATM 187 H UNK 0 -12.852 8.585 0.543 0.00 0.00 H+0 HETATM 188 H UNK 0 -13.595 8.732 -0.938 0.00 0.00 H+0 HETATM 189 H UNK 0 -10.969 3.152 -1.741 0.00 0.00 H+0 HETATM 190 H UNK 0 -12.181 2.762 0.536 0.00 0.00 H+0 HETATM 191 H UNK 0 -12.976 1.801 -1.394 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.593 0.698 -1.594 0.00 0.00 H+0 HETATM 193 H UNK 0 -14.742 -0.542 -0.829 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.661 0.651 1.255 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.435 -0.971 -0.514 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.648 -1.113 -0.248 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.164 -3.549 2.491 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.730 -3.578 -0.508 0.00 0.00 H+0 HETATM 199 H UNK 0 -9.375 -5.806 1.524 0.00 0.00 H+0 HETATM 200 H UNK 0 -9.254 -6.025 -0.221 0.00 0.00 H+0 HETATM 201 H UNK 0 -12.870 -5.901 0.724 0.00 0.00 H+0 HETATM 202 H UNK 0 -11.660 -6.946 -0.058 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.342 -3.987 0.222 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.107 -6.015 -1.079 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.531 -6.724 0.304 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.351 -6.931 1.959 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.507 -7.411 0.596 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.252 -8.517 1.171 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.560 -7.870 -1.756 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.925 -8.989 -0.444 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.596 -7.823 -3.432 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.538 -6.120 -3.004 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.142 -4.206 -0.699 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.799 -4.786 -0.957 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.389 -7.402 -0.897 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.762 -6.907 -0.200 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.214 -6.149 0.460 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.647 -5.140 -3.405 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.620 -6.665 -3.178 0.00 0.00 H+0 HETATM 220 H UNK 0 0.016 -7.734 -1.956 0.00 0.00 H+0 HETATM 221 H UNK 0 0.791 -6.188 -1.505 0.00 0.00 H+0 HETATM 222 H UNK 0 0.997 -6.813 -3.203 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.150 -2.521 -0.341 0.00 0.00 H+0 HETATM 224 H UNK 0 -4.080 -2.011 -0.422 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.923 -2.487 0.951 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.201 -0.803 0.513 0.00 0.00 H+0 CONECT 1 2 116 117 118 CONECT 2 1 3 119 120 CONECT 3 2 4 5 121 CONECT 4 3 122 123 124 CONECT 5 3 6 125 126 CONECT 6 5 7 127 128 CONECT 7 6 8 129 130 CONECT 8 7 9 131 132 CONECT 9 8 10 133 134 CONECT 10 9 11 135 136 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 137 CONECT 14 13 15 25 138 CONECT 15 14 16 139 140 CONECT 16 15 17 24 CONECT 17 16 18 141 CONECT 18 17 19 142 CONECT 19 18 20 24 CONECT 20 19 21 143 CONECT 21 20 22 144 CONECT 22 21 23 145 CONECT 23 22 24 146 CONECT 24 23 16 19 CONECT 25 14 26 27 CONECT 26 25 CONECT 27 25 28 147 CONECT 28 27 29 34 148 CONECT 29 28 30 149 150 CONECT 30 29 31 151 152 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 153 CONECT 34 28 35 36 CONECT 35 34 CONECT 36 34 37 154 CONECT 37 36 38 42 155 CONECT 38 37 39 156 157 CONECT 39 38 40 41 CONECT 40 39 158 159 CONECT 41 39 CONECT 42 37 43 44 CONECT 43 42 CONECT 44 42 45 160 CONECT 45 44 46 114 161 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 CONECT 49 48 162 163 164 CONECT 50 48 51 165 166 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 167 CONECT 54 53 55 56 168 CONECT 55 54 169 170 171 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 59 172 CONECT 59 58 60 64 173 CONECT 60 59 61 174 175 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 176 CONECT 64 59 65 66 CONECT 65 64 CONECT 66 64 67 177 CONECT 67 66 68 73 178 CONECT 68 67 69 179 180 CONECT 69 68 70 181 182 CONECT 70 69 71 183 184 CONECT 71 70 72 185 186 CONECT 72 71 187 188 CONECT 73 67 74 75 CONECT 74 73 CONECT 75 73 76 189 CONECT 76 75 77 81 190 CONECT 77 76 78 191 192 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 193 CONECT 81 76 82 83 CONECT 82 81 CONECT 83 81 84 194 CONECT 84 83 85 195 196 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 197 CONECT 88 87 89 93 198 CONECT 89 88 90 199 200 CONECT 90 89 91 92 CONECT 91 90 201 202 CONECT 92 90 CONECT 93 88 94 95 CONECT 94 93 CONECT 95 93 96 203 CONECT 96 95 97 103 204 CONECT 97 96 98 99 205 CONECT 98 97 206 207 208 CONECT 99 97 100 209 210 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 211 CONECT 103 96 104 105 CONECT 104 103 CONECT 105 103 106 212 CONECT 106 105 107 111 213 CONECT 107 106 108 109 214 CONECT 108 107 215 216 217 CONECT 109 107 110 218 219 CONECT 110 109 220 221 222 CONECT 111 106 112 113 CONECT 112 111 CONECT 113 111 114 CONECT 114 113 115 45 223 CONECT 115 114 224 225 226 CONECT 116 1 CONECT 117 1 CONECT 118 1 CONECT 119 2 CONECT 120 2 CONECT 121 3 CONECT 122 4 CONECT 123 4 CONECT 124 4 CONECT 125 5 CONECT 126 5 CONECT 127 6 CONECT 128 6 CONECT 129 7 CONECT 130 7 CONECT 131 8 CONECT 132 8 CONECT 133 9 CONECT 134 9 CONECT 135 10 CONECT 136 10 CONECT 137 13 CONECT 138 14 CONECT 139 15 CONECT 140 15 CONECT 141 17 CONECT 142 18 CONECT 143 20 CONECT 144 21 CONECT 145 22 CONECT 146 23 CONECT 147 27 CONECT 148 28 CONECT 149 29 CONECT 150 29 CONECT 151 30 CONECT 152 30 CONECT 153 33 CONECT 154 36 CONECT 155 37 CONECT 156 38 CONECT 157 38 CONECT 158 40 CONECT 159 40 CONECT 160 44 CONECT 161 45 CONECT 162 49 CONECT 163 49 CONECT 164 49 CONECT 165 50 CONECT 166 50 CONECT 167 53 CONECT 168 54 CONECT 169 55 CONECT 170 55 CONECT 171 55 CONECT 172 58 CONECT 173 59 CONECT 174 60 CONECT 175 60 CONECT 176 63 CONECT 177 66 CONECT 178 67 CONECT 179 68 CONECT 180 68 CONECT 181 69 CONECT 182 69 CONECT 183 70 CONECT 184 70 CONECT 185 71 CONECT 186 71 CONECT 187 72 CONECT 188 72 CONECT 189 75 CONECT 190 76 CONECT 191 77 CONECT 192 77 CONECT 193 80 CONECT 194 83 CONECT 195 84 CONECT 196 84 CONECT 197 87 CONECT 198 88 CONECT 199 89 CONECT 200 89 CONECT 201 91 CONECT 202 91 CONECT 203 95 CONECT 204 96 CONECT 205 97 CONECT 206 98 CONECT 207 98 CONECT 208 98 CONECT 209 99 CONECT 210 99 CONECT 211 102 CONECT 212 105 CONECT 213 106 CONECT 214 107 CONECT 215 108 CONECT 216 108 CONECT 217 108 CONECT 218 109 CONECT 219 109 CONECT 220 110 CONECT 221 110 CONECT 222 110 CONECT 223 114 CONECT 224 115 CONECT 225 115 CONECT 226 115 MASTER 0 0 0 0 0 0 0 0 226 0 456 0 END SMILES for NP0009590 (CB-182390)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0009590 (CB-182390)InChI=1S/C73H111N17O25/c1-9-36(3)19-13-11-12-14-23-53(93)80-46(28-41-33-77-43-21-16-15-20-42(41)43)67(108)83-45(24-25-56(96)97)66(107)85-48(30-52(76)92)70(111)89-62-40(7)115-73(114)61(37(4)10-2)88-71(112)60(38(5)27-57(98)99)87-69(110)47(29-51(75)91)81-54(94)34-78-64(105)49(31-58(100)101)86-65(106)44(22-17-18-26-74)82-68(109)50(32-59(102)103)84-63(104)39(6)79-55(95)35-90(8)72(62)113/h15-16,20-21,33,36-40,44-50,60-62,77H,9-14,17-19,22-32,34-35,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,105)(H,79,95)(H,80,93)(H,81,94)(H,82,109)(H,83,108)(H,84,104)(H,85,107)(H,86,106)(H,87,110)(H,88,112)(H,89,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t36-,37-,38-,39-,40+,44+,45+,46-,47+,48-,49-,50-,60+,61-,62-/m0/s1 3D Structure for NP0009590 (CB-182390) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H111N17O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1626.7850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1625.79370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1S)-1-{[(3S,6R,9R,15S,18R,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15,21-bis(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-[(8S)-8-methyldecanamido]propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1S)-1-{[(3S,6R,9R,15S,18R,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15,21-bis(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-[(8S)-8-methyldecanamido]propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)CN(C)C1=O)C(C)CC(O)=O)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H111N17O25/c1-9-36(3)19-13-11-12-14-23-53(93)80-46(28-41-33-77-43-21-16-15-20-42(41)43)67(108)83-45(24-25-56(96)97)66(107)85-48(30-52(76)92)70(111)89-62-40(7)115-73(114)61(37(4)10-2)88-71(112)60(38(5)27-57(98)99)87-69(110)47(29-51(75)91)81-54(94)34-78-64(105)49(31-58(100)101)86-65(106)44(22-17-18-26-74)82-68(109)50(32-59(102)103)84-63(104)39(6)79-55(95)35-90(8)72(62)113/h15-16,20-21,33,36-40,44-50,60-62,77H,9-14,17-19,22-32,34-35,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,105)(H,79,95)(H,80,93)(H,81,94)(H,82,109)(H,83,108)(H,84,104)(H,85,107)(H,86,106)(H,87,110)(H,88,112)(H,89,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t36?,37?,38?,39-,40+,44+,45+,46-,47+,48-,49-,50-,60?,61-,62-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZOVQEJYKGXDSGO-AUINUNASSA-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 | NPA013266 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445425 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586773 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
