Showing NP-Card for Nosokomycin B (NP0009024)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:29:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:02:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009024 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nosokomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nosokomycin B is found in Streptomyces. Based on a literature review very few articles have been published on (2R)-3-{[hydroxy({[(2R,3R,4R,5S,6S)-5-hydroxy-3-{[(2S,3R,4R,5S,6R)-4-hydroxy-5-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-methyl-5-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(C-hydroxycarbonimidoyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-(C-hydroxycarbonimidoyl)-4-(C-hydroxycarbonimidoyloxy)-5-methyloxan-2-yl]oxy})phosphoryl]oxy}-2-{[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraen-1-yl]oxy}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009024 (Nosokomycin B)
Mrv1652307012120303D
206210 0 0 0 0 999 V2000
-3.2633 0.8716 3.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 1.7823 4.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 3.0660 4.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0976 4.2012 4.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 5.2399 5.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3610 5.3917 6.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 6.3382 5.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4806 6.5593 6.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7253 5.3568 7.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 5.3141 7.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 6.4393 6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 4.0088 7.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 1.4055 6.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0308 1.5061 7.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9348 1.1146 8.5687 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3294 1.3778 9.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -0.4222 8.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 1.7221 9.4800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5254 1.5345 9.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 0.9038 10.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 0.7219 9.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0360 -0.7120 9.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8185 -1.4586 11.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8858 -0.6050 3.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -1.5819 2.3595 P 0 0 1 0 0 5 0 0 0 0 0 0
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4.1113 -0.9626 0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 0.4253 0.7925 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4316 0.7167 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 2.0051 -0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9547 2.5141 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3516 3.8402 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7894 1.7691 0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6197 2.9885 0.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0295 3.4164 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 4.1528 -0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 2.5629 0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5195 2.7981 1.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 3.6043 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 3.8903 2.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 4.1269 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 1.0591 0.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2072 0.6706 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 0.2266 -1.8776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0341 -1.1699 -2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 -1.4226 -2.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.6129 -5.0660 -2.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.8799 -2.3773 -4.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6662 -1.0750 -2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 0.0131 -4.3768 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8362 0.9376 -3.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6450 1.7492 -3.2326 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 3.1527 -3.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 4.0026 -3.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 3.7090 -3.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1737 0.8619 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 1.6011 4.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 1.1345 7.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6293 1.0572 2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4330 3.0060 3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 3.2352 5.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 4.1917 3.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 4.9964 5.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 4.8946 7.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 6.4809 6.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 6.2291 4.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 7.3011 5.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8255 7.4199 6.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 4.4687 7.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 7.1100 6.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7383 6.9680 7.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 3.9654 8.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 3.9606 7.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 3.2086 7.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 0.4041 6.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8784 0.9165 6.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 2.5695 7.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 2.4409 9.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4763 0.6931 10.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 1.1263 8.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -0.8338 7.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7793 -0.9175 8.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3133 -0.6295 9.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 2.8206 9.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 1.2600 10.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 1.8618 8.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 0.5593 11.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 1.2864 8.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 1.1753 10.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 -2.3816 10.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -1.7909 11.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4630 0.2755 7.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 0.1119 5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1463 -2.1740 4.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5601 2.0318 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9707 4.4200 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 4.2738 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 3.0515 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 4.5404 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 3.1208 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9030 4.6944 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
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50160 1 1 0 0 0
52161 1 1 0 0 0
53162 1 0 0 0 0
53163 1 0 0 0 0
55164 1 1 0 0 0
57165 1 1 0 0 0
58166 1 0 0 0 0
58167 1 0 0 0 0
59168 1 0 0 0 0
60169 1 6 0 0 0
61170 1 0 0 0 0
62171 1 6 0 0 0
63172 1 0 0 0 0
64173 1 6 0 0 0
65174 1 0 0 0 0
66175 1 6 0 0 0
68176 1 6 0 0 0
70177 1 1 0 0 0
71178 1 0 0 0 0
71179 1 0 0 0 0
71180 1 0 0 0 0
72181 1 1 0 0 0
74182 1 1 0 0 0
76183 1 6 0 0 0
78184 1 0 0 0 0
78185 1 0 0 0 0
80186 1 1 0 0 0
81187 1 0 0 0 0
82188 1 6 0 0 0
83189 1 0 0 0 0
84190 1 1 0 0 0
85191 1 0 0 0 0
86192 1 6 0 0 0
87193 1 0 0 0 0
88194 1 1 0 0 0
89195 1 0 0 0 0
91196 1 0 0 0 0
91197 1 0 0 0 0
91198 1 0 0 0 0
93199 1 6 0 0 0
94200 1 0 0 0 0
95201 1 6 0 0 0
96202 1 0 0 0 0
98203 1 0 0 0 0
98204 1 0 0 0 0
98205 1 0 0 0 0
102206 1 0 0 0 0
M END
3D MOL for NP0009024 (Nosokomycin B)
RDKit 3D
206210 0 0 0 0 0 0 0 0999 V2000
-3.2633 0.8716 3.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 1.7823 4.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 3.0660 4.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 4.2012 4.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 5.2399 5.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3610 5.3917 6.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 6.3382 5.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 6.5593 6.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 5.3568 7.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 5.3141 7.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 6.4393 6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 4.0088 7.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 1.4055 6.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 1.5061 7.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 1.1146 8.5687 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3294 1.3778 9.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -0.4222 8.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 1.7221 9.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 1.5345 9.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 0.9038 10.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 0.7219 9.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 -0.7120 9.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8185 -1.4586 11.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4786 -1.3844 8.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -0.7836 7.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 -0.9201 7.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -0.3018 5.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7776 -1.2871 4.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 -0.6050 3.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -1.5819 2.3595 P 0 0 1 0 0 5 0 0 0 0 0 0
6.0088 -1.6296 2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 -3.1550 2.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1113 -0.9626 0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 0.4253 0.7925 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4316 0.7167 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 2.0051 -0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9547 2.5141 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3516 3.8402 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7894 1.7691 0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6197 2.9885 0.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0295 3.4164 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 4.1528 -0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 2.5629 0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5195 2.7981 1.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 3.6043 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 3.8903 2.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 4.1269 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 1.0591 0.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2072 0.6706 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 0.2266 -1.8776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0341 -1.1699 -2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 -1.4226 -2.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3665 -2.8178 -2.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 -3.7943 -3.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 -5.0660 -2.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3823 -5.7660 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -6.8268 -2.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1772 -6.4529 -3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0648 -5.5757 -2.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 -7.8387 -2.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1502 -8.0732 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4771 -7.2185 -4.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2661 -7.5269 -5.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 -5.7797 -3.9449 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2294 -5.5920 -4.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 -1.0914 -4.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3992 -0.5532 -4.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -1.1679 -5.5267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8454 -0.4396 -6.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 -1.0227 -7.7784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9617 -0.6829 -9.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 -0.4984 -7.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6860 -0.7357 -8.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 0.3796 -9.3454 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5718 0.3591 -9.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3383 0.1518 -10.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7004 -0.2428 -9.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6866 -0.4802 -10.7309 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9636 -0.3595 -8.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8058 -0.9756 -11.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7254 -1.2488 -12.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -0.5271 -11.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6609 -1.5870 -11.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 0.5045 -10.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3292 1.7669 -11.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4753 -1.3002 -6.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7333 -0.9348 -5.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 -1.2565 -5.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8799 -2.3773 -4.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 -2.2249 -3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7945 -3.3920 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6662 -1.0750 -2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 0.0131 -4.3768 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1017 -0.5051 -4.5058 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8362 0.9376 -3.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6450 1.7492 -3.2326 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 3.1527 -3.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 4.0026 -3.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 3.7090 -3.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1737 0.8619 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 1.6011 4.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 1.1345 7.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6293 1.0572 2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -0.0805 4.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 3.0060 3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 3.2352 5.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 4.1917 3.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 4.9964 5.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 4.8946 7.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 6.4809 6.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 6.2291 4.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 7.3011 5.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2269 6.8545 7.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 7.4199 6.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 4.4687 7.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 7.1100 6.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 5.9817 6.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 6.9680 7.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 3.9654 8.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 3.9606 7.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 3.2086 7.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 0.4041 6.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0767 2.1855 6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8784 0.9165 6.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 2.5695 7.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 2.4409 9.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4763 0.6931 10.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 1.1263 8.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -0.8338 7.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7793 -0.9175 8.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3133 -0.6295 9.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 2.8206 9.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 1.2600 10.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 1.8618 8.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 0.5593 11.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 1.2864 8.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 1.1753 10.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 -2.3816 10.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -1.7909 11.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 -0.8816 11.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 -2.4724 8.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0901 -1.2975 6.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 0.2755 7.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 0.1119 5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 -1.5340 5.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 -2.1740 4.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 -3.8521 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 0.8360 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5601 2.0318 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9707 4.4200 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 4.2738 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 3.0515 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 4.5404 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 3.1208 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9030 4.6944 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 3.1109 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 4.8624 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 3.1109 3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 0.7214 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 0.4264 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 -0.7703 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -3.0257 -2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2918 -3.0878 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -4.8296 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 -7.2922 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 -7.3747 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 -6.0475 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 -5.0266 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -8.7812 -3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 -8.9717 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4724 -7.8054 -4.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 -8.4860 -5.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 -5.2490 -4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 -5.9780 -3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 -1.9786 -4.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 -2.1398 -5.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -2.1176 -7.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 -1.3076 -9.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -0.9720 -9.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 0.3994 -9.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 0.5464 -7.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8691 1.3419 -8.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4934 1.0358 -10.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8879 -1.4123 -11.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2377 0.3603 -11.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7082 -1.8986 -10.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 -1.7655 -12.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7766 -0.0595 -12.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 -1.4011 -12.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7777 0.5527 -10.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9931 2.4059 -10.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 -2.3553 -6.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9934 -0.0465 -6.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 -0.3326 -4.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7039 -3.3449 -4.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9066 -3.5956 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5426 -3.1591 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 -4.3322 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 0.6202 -5.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 -1.4167 -4.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 1.6738 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 1.3152 -3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 4.6959 -4.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 3.3614 -3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 4.5805 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3644 0.4361 7.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 3
10 11 1 0
10 12 1 0
2 13 1 0
13 14 1 0
15 14 1 6
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
30 29 1 1
30 31 2 0
30 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
36 40 1 0
40 41 1 0
40 42 1 6
40 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 2 0
43 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
52 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 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
77 79 2 0
76 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
72 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
66 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
97 99 2 0
27100 1 0
100101 2 0
100102 1 0
48 34 1 0
95 50 1 0
64 55 1 0
88 68 1 0
84 74 1 0
1103 1 0
1104 1 0
3105 1 0
3106 1 0
4107 1 0
6108 1 0
6109 1 0
6110 1 0
7111 1 0
7112 1 0
8113 1 0
8114 1 0
9115 1 0
11116 1 0
11117 1 0
11118 1 0
12119 1 0
12120 1 0
12121 1 0
13122 1 0
13123 1 0
14124 1 0
14125 1 0
16126 1 0
16127 1 0
16128 1 0
17129 1 0
17130 1 0
17131 1 0
18132 1 0
18133 1 0
19134 1 0
20135 1 0
21136 1 0
21137 1 0
23138 1 0
23139 1 0
23140 1 0
24141 1 0
25142 1 0
25143 1 0
27144 1 6
28145 1 0
28146 1 0
32147 1 0
34148 1 1
36149 1 6
38150 1 0
38151 1 0
41152 1 0
41153 1 0
41154 1 0
42155 1 0
43156 1 6
46157 1 0
46158 1 0
48159 1 1
50160 1 1
52161 1 1
53162 1 0
53163 1 0
55164 1 1
57165 1 1
58166 1 0
58167 1 0
59168 1 0
60169 1 6
61170 1 0
62171 1 6
63172 1 0
64173 1 6
65174 1 0
66175 1 6
68176 1 6
70177 1 1
71178 1 0
71179 1 0
71180 1 0
72181 1 1
74182 1 1
76183 1 6
78184 1 0
78185 1 0
80186 1 1
81187 1 0
82188 1 6
83189 1 0
84190 1 1
85191 1 0
86192 1 6
87193 1 0
88194 1 1
89195 1 0
91196 1 0
91197 1 0
91198 1 0
93199 1 6
94200 1 0
95201 1 6
96202 1 0
98203 1 0
98204 1 0
98205 1 0
102206 1 0
M END
3D SDF for NP0009024 (Nosokomycin B)
Mrv1652307012120303D
206210 0 0 0 0 999 V2000
-3.2633 0.8716 3.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 1.7823 4.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 3.0660 4.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0976 4.2012 4.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 5.2399 5.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3610 5.3917 6.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 6.3382 5.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4806 6.5593 6.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7253 5.3568 7.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 5.3141 7.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 6.4393 6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 4.0088 7.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 1.4055 6.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0308 1.5061 7.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9348 1.1146 8.5687 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3294 1.3778 9.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -0.4222 8.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 1.7221 9.4800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5254 1.5345 9.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 0.9038 10.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2531 0.1119 5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3644 0.4361 7.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 9 1 0 0 0 0
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11118 1 0 0 0 0
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13123 1 0 0 0 0
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21137 1 0 0 0 0
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42155 1 0 0 0 0
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48159 1 1 0 0 0
50160 1 1 0 0 0
52161 1 1 0 0 0
53162 1 0 0 0 0
53163 1 0 0 0 0
55164 1 1 0 0 0
57165 1 1 0 0 0
58166 1 0 0 0 0
58167 1 0 0 0 0
59168 1 0 0 0 0
60169 1 6 0 0 0
61170 1 0 0 0 0
62171 1 6 0 0 0
63172 1 0 0 0 0
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65174 1 0 0 0 0
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68176 1 6 0 0 0
70177 1 1 0 0 0
71178 1 0 0 0 0
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72181 1 1 0 0 0
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76183 1 6 0 0 0
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96202 1 0 0 0 0
98203 1 0 0 0 0
98204 1 0 0 0 0
98205 1 0 0 0 0
102206 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009024
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[P@@](=O)(O[H])O[C@@]1([H])O[C@]([H])(C(=O)N([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(OC(=O)N([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)N([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H104N5O32P/c1-28(2)15-14-17-29(3)18-19-31(5)20-23-63(9,10)22-13-12-16-30(4)21-24-89-37(56(83)84)27-91-102(87,88)101-61-51(52(100-62(67)85)64(11,86)53(99-61)55(66)82)98-58-39(69-34(8)72)42(75)49(36(94-58)26-90-59-46(79)43(76)40(73)35(25-70)93-59)96-57-38(68-33(7)71)41(74)48(32(6)92-57)95-60-47(80)44(77)45(78)50(97-60)54(65)81/h12-13,15,18,21,32,35-53,57-61,70,73-80,86H,5,14,16-17,19-20,22-27H2,1-4,6-11H3,(H2,65,81)(H2,66,82)(H2,67,85)(H,68,71)(H,69,72)(H,83,84)(H,87,88)/b13-12+,29-18+,30-21-/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,57+,58+,59-,60-,61-,64+/m1/s1
> <INCHI_KEY>
TYUZCHWUMDBFJO-OQDLKAIYSA-N
> <FORMULA>
C64H104N5O32P
> <MOLECULAR_WEIGHT>
1486.513
> <EXACT_MASS>
1485.640203207
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
206
> <JCHEM_AVERAGE_POLARIZABILITY>
149.41539563830003
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-[({[(2R,3R,4R,5S,6S)-6-carbamoyl-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-methyloxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4-(carbamoyloxy)-5-hydroxy-5-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraen-1-yl]oxy}propanoic acid
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
-2.275689909000001
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.528921813901116
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5814547780981392
> <JCHEM_PKA_STRONGEST_BASIC>
-3.781331628016912
> <JCHEM_POLAR_SURFACE_AREA>
584.3600000000001
> <JCHEM_REFRACTIVITY>
347.70650000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.66e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({[(2R,3R,4R,5S,6S)-6-carbamoyl-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-methyloxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4-(carbamoyloxy)-5-hydroxy-5-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraen-1-yl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009024 (Nosokomycin B)
RDKit 3D
206210 0 0 0 0 0 0 0 0999 V2000
-3.2633 0.8716 3.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 1.7823 4.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 3.0660 4.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 4.2012 4.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 5.2399 5.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3610 5.3917 6.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 6.3382 5.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 6.5593 6.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 5.3568 7.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 5.3141 7.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 6.4393 6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 4.0088 7.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 1.4055 6.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 1.5061 7.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 1.1146 8.5687 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3294 1.3778 9.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -0.4222 8.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 1.7221 9.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 1.5345 9.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 0.9038 10.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 0.7219 9.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 -0.7120 9.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8185 -1.4586 11.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4786 -1.3844 8.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -0.7836 7.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 -0.9201 7.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -0.3018 5.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7776 -1.2871 4.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 -0.6050 3.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -1.5819 2.3595 P 0 0 1 0 0 5 0 0 0 0 0 0
6.0088 -1.6296 2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 -3.1550 2.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1113 -0.9626 0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 0.4253 0.7925 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4316 0.7167 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 2.0051 -0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9547 2.5141 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3516 3.8402 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7894 1.7691 0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6197 2.9885 0.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0295 3.4164 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 4.1528 -0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 2.5629 0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5195 2.7981 1.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 3.6043 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 3.8903 2.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 4.1269 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 1.0591 0.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2072 0.6706 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 0.2266 -1.8776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0341 -1.1699 -2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 -1.4226 -2.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3665 -2.8178 -2.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 -3.7943 -3.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 -5.0660 -2.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3823 -5.7660 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -6.8268 -2.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1772 -6.4529 -3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0648 -5.5757 -2.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 -7.8387 -2.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1502 -8.0732 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4771 -7.2185 -4.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2661 -7.5269 -5.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 -5.7797 -3.9449 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2294 -5.5920 -4.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 -1.0914 -4.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3992 -0.5532 -4.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -1.1679 -5.5267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8454 -0.4396 -6.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 -1.0227 -7.7784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9617 -0.6829 -9.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 -0.4984 -7.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6860 -0.7357 -8.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 0.3796 -9.3454 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5718 0.3591 -9.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3383 0.1518 -10.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7004 -0.2428 -9.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6866 -0.4802 -10.7309 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9636 -0.3595 -8.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8058 -0.9756 -11.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7254 -1.2488 -12.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -0.5271 -11.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6609 -1.5870 -11.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 0.5045 -10.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3292 1.7669 -11.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4753 -1.3002 -6.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7333 -0.9348 -5.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 -1.2565 -5.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8799 -2.3773 -4.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 -2.2249 -3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7945 -3.3920 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6662 -1.0750 -2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 0.0131 -4.3768 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1017 -0.5051 -4.5058 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8362 0.9376 -3.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6450 1.7492 -3.2326 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 3.1527 -3.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 4.0026 -3.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 3.7090 -3.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1737 0.8619 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 1.6011 4.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 1.1345 7.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6293 1.0572 2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -0.0805 4.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 3.0060 3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 3.2352 5.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 4.1917 3.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 4.9964 5.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 4.8946 7.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 6.4809 6.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 6.2291 4.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 7.3011 5.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2269 6.8545 7.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 7.4199 6.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 4.4687 7.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 7.1100 6.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 5.9817 6.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 6.9680 7.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 3.9654 8.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 3.9606 7.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 3.2086 7.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 0.4041 6.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0767 2.1855 6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8784 0.9165 6.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 2.5695 7.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 2.4409 9.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4763 0.6931 10.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 1.1263 8.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -0.8338 7.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7793 -0.9175 8.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3133 -0.6295 9.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 2.8206 9.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 1.2600 10.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 1.8618 8.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 0.5593 11.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 1.2864 8.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 1.1753 10.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 -2.3816 10.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -1.7909 11.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 -0.8816 11.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 -2.4724 8.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0901 -1.2975 6.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 0.2755 7.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 0.1119 5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 -1.5340 5.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 -2.1740 4.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 -3.8521 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 0.8360 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5601 2.0318 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9707 4.4200 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 4.2738 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 3.0515 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 4.5404 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 3.1208 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9030 4.6944 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 3.1109 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 4.8624 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 3.1109 3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 0.7214 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 0.4264 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 -0.7703 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -3.0257 -2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2918 -3.0878 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -4.8296 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 -7.2922 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 -7.3747 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 -6.0475 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 -5.0266 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -8.7812 -3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 -8.9717 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4724 -7.8054 -4.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 -8.4860 -5.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 -5.2490 -4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 -5.9780 -3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 -1.9786 -4.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 -2.1398 -5.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -2.1176 -7.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 -1.3076 -9.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -0.9720 -9.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 0.3994 -9.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 0.5464 -7.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8691 1.3419 -8.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4934 1.0358 -10.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8879 -1.4123 -11.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2377 0.3603 -11.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7082 -1.8986 -10.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 -1.7655 -12.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7766 -0.0595 -12.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 -1.4011 -12.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7777 0.5527 -10.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9931 2.4059 -10.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 -2.3553 -6.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6012 0.6202 -5.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 -1.4167 -4.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 1.6738 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5667 4.5805 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3644 0.4361 7.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 3
10 11 1 0
10 12 1 0
2 13 1 0
13 14 1 0
15 14 1 6
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
30 29 1 1
30 31 2 0
30 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
36 40 1 0
40 41 1 0
40 42 1 6
40 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 2 0
43 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
52 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
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70 71 1 0
70 72 1 0
72 73 1 0
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74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 2 0
76 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
72 86 1 0
86 87 1 0
86 88 1 0
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90 91 1 0
90 92 2 0
66 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
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27100 1 0
100101 2 0
100102 1 0
48 34 1 0
95 50 1 0
64 55 1 0
88 68 1 0
84 74 1 0
1103 1 0
1104 1 0
3105 1 0
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6108 1 0
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6110 1 0
7111 1 0
7112 1 0
8113 1 0
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11116 1 0
11117 1 0
11118 1 0
12119 1 0
12120 1 0
12121 1 0
13122 1 0
13123 1 0
14124 1 0
14125 1 0
16126 1 0
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16128 1 0
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20135 1 0
21136 1 0
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48159 1 1
50160 1 1
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60169 1 6
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98203 1 0
98204 1 0
98205 1 0
102206 1 0
M END
PDB for NP0009024 (Nosokomycin B)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 -3.263 0.872 3.918 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.380 1.782 4.875 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.018 3.066 4.560 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.098 4.201 4.632 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.229 5.240 5.425 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.361 5.392 6.377 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.232 6.338 5.351 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.481 6.559 6.650 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.725 5.357 7.047 0.00 0.00 C+0 HETATM 10 C UNK 0 0.586 5.314 7.145 0.00 0.00 C+0 HETATM 11 C UNK 0 1.519 6.439 6.881 0.00 0.00 C+0 HETATM 12 C UNK 0 1.200 4.009 7.565 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.869 1.406 6.254 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.031 1.506 7.160 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.935 1.115 8.569 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.329 1.378 9.193 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.797 -0.422 8.700 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.953 1.722 9.480 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.525 1.535 9.207 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.726 0.904 10.115 0.00 0.00 C+0 HETATM 21 C UNK 0 0.741 0.722 9.811 0.00 0.00 C+0 HETATM 22 C UNK 0 1.036 -0.712 9.811 0.00 0.00 C+0 HETATM 23 C UNK 0 0.819 -1.459 11.098 0.00 0.00 C+0 HETATM 24 C UNK 0 1.479 -1.384 8.779 0.00 0.00 C+0 HETATM 25 C UNK 0 1.735 -0.784 7.476 0.00 0.00 C+0 HETATM 26 O UNK 0 3.086 -0.920 7.071 0.00 0.00 O+0 HETATM 27 C UNK 0 3.239 -0.302 5.812 0.00 0.00 C+0 HETATM 28 C UNK 0 3.778 -1.287 4.789 0.00 0.00 C+0 HETATM 29 O UNK 0 3.886 -0.605 3.574 0.00 0.00 O+0 HETATM 30 P UNK 0 4.484 -1.582 2.360 0.00 0.00 P+0 HETATM 31 O UNK 0 6.009 -1.630 2.521 0.00 0.00 O+0 HETATM 32 O UNK 0 3.858 -3.155 2.442 0.00 0.00 O+0 HETATM 33 O UNK 0 4.111 -0.963 0.853 0.00 0.00 O+0 HETATM 34 C UNK 0 4.217 0.425 0.793 0.00 0.00 C+0 HETATM 35 O UNK 0 5.432 0.717 0.144 0.00 0.00 O+0 HETATM 36 C UNK 0 5.588 2.005 -0.247 0.00 0.00 C+0 HETATM 37 C UNK 0 6.955 2.514 0.088 0.00 0.00 C+0 HETATM 38 N UNK 0 7.352 3.840 -0.223 0.00 0.00 N+0 HETATM 39 O UNK 0 7.789 1.769 0.657 0.00 0.00 O+0 HETATM 40 C UNK 0 4.620 2.989 0.333 0.00 0.00 C+0 HETATM 41 C UNK 0 5.029 3.416 1.721 0.00 0.00 C+0 HETATM 42 O UNK 0 4.734 4.153 -0.470 0.00 0.00 O+0 HETATM 43 C UNK 0 3.193 2.563 0.234 0.00 0.00 C+0 HETATM 44 O UNK 0 2.519 2.798 1.454 0.00 0.00 O+0 HETATM 45 C UNK 0 1.396 3.604 1.454 0.00 0.00 C+0 HETATM 46 N UNK 0 0.653 3.890 2.634 0.00 0.00 N+0 HETATM 47 O UNK 0 0.988 4.127 0.359 0.00 0.00 O+0 HETATM 48 C UNK 0 3.117 1.059 0.015 0.00 0.00 C+0 HETATM 49 O UNK 0 3.207 0.671 -1.302 0.00 0.00 O+0 HETATM 50 C UNK 0 2.034 0.227 -1.878 0.00 0.00 C+0 HETATM 51 O UNK 0 2.034 -1.170 -2.139 0.00 0.00 O+0 HETATM 52 C UNK 0 0.761 -1.423 -2.681 0.00 0.00 C+0 HETATM 53 C UNK 0 0.367 -2.818 -2.465 0.00 0.00 C+0 HETATM 54 O UNK 0 1.173 -3.794 -3.005 0.00 0.00 O+0 HETATM 55 C UNK 0 0.613 -5.066 -2.724 0.00 0.00 C+0 HETATM 56 O UNK 0 1.382 -5.766 -1.839 0.00 0.00 O+0 HETATM 57 C UNK 0 2.093 -6.827 -2.301 0.00 0.00 C+0 HETATM 58 C UNK 0 3.177 -6.453 -3.287 0.00 0.00 C+0 HETATM 59 O UNK 0 4.065 -5.576 -2.639 0.00 0.00 O+0 HETATM 60 C UNK 0 1.135 -7.839 -2.872 0.00 0.00 C+0 HETATM 61 O UNK 0 0.150 -8.073 -1.893 0.00 0.00 O+0 HETATM 62 C UNK 0 0.477 -7.218 -4.058 0.00 0.00 C+0 HETATM 63 O UNK 0 1.266 -7.527 -5.174 0.00 0.00 O+0 HETATM 64 C UNK 0 0.153 -5.780 -3.945 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.229 -5.592 -4.176 0.00 0.00 O+0 HETATM 66 C UNK 0 0.786 -1.091 -4.161 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.399 -0.553 -4.530 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.109 -1.168 -5.527 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.845 -0.440 -6.724 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.549 -1.023 -7.778 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.962 -0.683 -9.095 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.972 -0.498 -7.580 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.686 -0.736 -8.709 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.179 0.380 -9.345 0.00 0.00 C+0 HETATM 75 O UNK 0 -5.572 0.359 -9.095 0.00 0.00 O+0 HETATM 76 C UNK 0 -6.338 0.152 -10.202 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.700 -0.243 -9.739 0.00 0.00 C+0 HETATM 78 N UNK 0 -8.687 -0.480 -10.731 0.00 0.00 N+0 HETATM 79 O UNK 0 -7.964 -0.360 -8.527 0.00 0.00 O+0 HETATM 80 C UNK 0 -5.806 -0.976 -11.069 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.725 -1.249 -12.064 0.00 0.00 O+0 HETATM 82 C UNK 0 -4.520 -0.527 -11.678 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.661 -1.587 -11.963 0.00 0.00 O+0 HETATM 84 C UNK 0 -3.877 0.504 -10.794 0.00 0.00 C+0 HETATM 85 O UNK 0 -4.329 1.767 -11.225 0.00 0.00 O+0 HETATM 86 C UNK 0 -3.475 -1.300 -6.384 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.733 -0.935 -5.979 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.530 -1.256 -5.217 0.00 0.00 C+0 HETATM 89 N UNK 0 -2.880 -2.377 -4.370 0.00 0.00 N+0 HETATM 90 C UNK 0 -3.449 -2.225 -3.087 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.795 -3.392 -2.247 0.00 0.00 C+0 HETATM 92 O UNK 0 -3.666 -1.075 -2.651 0.00 0.00 O+0 HETATM 93 C UNK 0 1.831 0.013 -4.377 0.00 0.00 C+0 HETATM 94 O UNK 0 3.102 -0.505 -4.506 0.00 0.00 O+0 HETATM 95 C UNK 0 1.836 0.938 -3.166 0.00 0.00 C+0 HETATM 96 N UNK 0 0.645 1.749 -3.233 0.00 0.00 N+0 HETATM 97 C UNK 0 0.721 3.153 -3.403 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.520 4.003 -3.475 0.00 0.00 C+0 HETATM 99 O UNK 0 1.825 3.709 -3.500 0.00 0.00 O+0 HETATM 100 C UNK 0 4.174 0.862 5.948 0.00 0.00 C+0 HETATM 101 O UNK 0 4.471 1.601 4.984 0.00 0.00 O+0 HETATM 102 O UNK 0 4.735 1.135 7.184 0.00 0.00 O+0 HETATM 103 H UNK 0 -3.629 1.057 2.918 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.796 -0.081 4.136 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.433 3.006 3.505 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.930 3.235 5.176 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.213 4.192 3.965 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.316 4.996 5.984 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.125 4.895 7.343 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.528 6.481 6.601 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.499 6.229 4.547 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.809 7.301 5.179 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.227 6.854 7.451 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.826 7.420 6.545 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.301 4.469 7.264 0.00 0.00 H+0 HETATM 116 H UNK 0 1.049 7.110 6.135 0.00 0.00 H+0 HETATM 117 H UNK 0 2.454 5.982 6.447 0.00 0.00 H+0 HETATM 118 H UNK 0 1.738 6.968 7.817 0.00 0.00 H+0 HETATM 119 H UNK 0 1.189 3.965 8.673 0.00 0.00 H+0 HETATM 120 H UNK 0 2.251 3.961 7.188 0.00 0.00 H+0 HETATM 121 H UNK 0 0.581 3.209 7.129 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.430 0.404 6.173 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.077 2.186 6.467 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.878 0.917 6.660 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.441 2.570 7.070 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.454 2.441 9.439 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.476 0.693 10.052 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.103 1.126 8.443 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.225 -0.834 7.843 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.779 -0.918 8.715 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.313 -0.630 9.655 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.180 2.821 9.674 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.145 1.260 10.505 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.983 1.862 8.332 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.186 0.559 11.018 0.00 0.00 H+0 HETATM 136 H UNK 0 1.042 1.286 8.939 0.00 0.00 H+0 HETATM 137 H UNK 0 1.333 1.175 10.677 0.00 0.00 H+0 HETATM 138 H UNK 0 0.259 -2.382 10.835 0.00 0.00 H+0 HETATM 139 H UNK 0 1.780 -1.791 11.548 0.00 0.00 H+0 HETATM 140 H UNK 0 0.237 -0.882 11.825 0.00 0.00 H+0 HETATM 141 H UNK 0 1.674 -2.472 8.890 0.00 0.00 H+0 HETATM 142 H UNK 0 1.090 -1.298 6.697 0.00 0.00 H+0 HETATM 143 H UNK 0 1.463 0.276 7.382 0.00 0.00 H+0 HETATM 144 H UNK 0 2.253 0.112 5.530 0.00 0.00 H+0 HETATM 145 H UNK 0 4.811 -1.534 5.119 0.00 0.00 H+0 HETATM 146 H UNK 0 3.146 -2.174 4.745 0.00 0.00 H+0 HETATM 147 H UNK 0 4.536 -3.852 2.235 0.00 0.00 H+0 HETATM 148 H UNK 0 4.316 0.836 1.792 0.00 0.00 H+0 HETATM 149 H UNK 0 5.560 2.032 -1.376 0.00 0.00 H+0 HETATM 150 H UNK 0 7.971 4.420 0.379 0.00 0.00 H+0 HETATM 151 H UNK 0 7.006 4.274 -1.104 0.00 0.00 H+0 HETATM 152 H UNK 0 6.051 3.051 1.984 0.00 0.00 H+0 HETATM 153 H UNK 0 5.100 4.540 1.823 0.00 0.00 H+0 HETATM 154 H UNK 0 4.315 3.121 2.514 0.00 0.00 H+0 HETATM 155 H UNK 0 3.903 4.694 -0.447 0.00 0.00 H+0 HETATM 156 H UNK 0 2.633 3.111 -0.555 0.00 0.00 H+0 HETATM 157 H UNK 0 0.417 4.862 2.894 0.00 0.00 H+0 HETATM 158 H UNK 0 0.350 3.111 3.233 0.00 0.00 H+0 HETATM 159 H UNK 0 2.106 0.721 0.366 0.00 0.00 H+0 HETATM 160 H UNK 0 1.145 0.426 -1.203 0.00 0.00 H+0 HETATM 161 H UNK 0 0.048 -0.770 -2.146 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.676 -3.026 -2.829 0.00 0.00 H+0 HETATM 163 H UNK 0 0.292 -3.088 -1.359 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.339 -4.830 -2.146 0.00 0.00 H+0 HETATM 165 H UNK 0 2.598 -7.292 -1.429 0.00 0.00 H+0 HETATM 166 H UNK 0 3.753 -7.375 -3.511 0.00 0.00 H+0 HETATM 167 H UNK 0 2.797 -6.048 -4.222 0.00 0.00 H+0 HETATM 168 H UNK 0 3.479 -5.027 -2.032 0.00 0.00 H+0 HETATM 169 H UNK 0 1.628 -8.781 -3.173 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.270 -8.972 -2.000 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.472 -7.805 -4.227 0.00 0.00 H+0 HETATM 172 H UNK 0 1.338 -8.486 -5.317 0.00 0.00 H+0 HETATM 173 H UNK 0 0.639 -5.249 -4.819 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.676 -5.978 -3.393 0.00 0.00 H+0 HETATM 175 H UNK 0 1.148 -1.979 -4.688 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.638 -2.140 -5.751 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.489 -2.118 -7.644 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.487 -1.308 -9.865 0.00 0.00 H+0 HETATM 179 H UNK 0 0.091 -0.972 -9.116 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.995 0.399 -9.338 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.879 0.546 -7.285 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.869 1.342 -8.841 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.493 1.036 -10.849 0.00 0.00 H+0 HETATM 184 H UNK 0 -8.888 -1.412 -11.139 0.00 0.00 H+0 HETATM 185 H UNK 0 -9.238 0.360 -11.061 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.708 -1.899 -10.456 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.252 -1.766 -12.781 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.777 -0.060 -12.672 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.219 -1.401 -12.819 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.778 0.553 -10.938 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.993 2.406 -10.526 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.529 -2.355 -6.754 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.993 -0.047 -6.381 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.855 -0.333 -4.628 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.704 -3.345 -4.730 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.907 -3.596 -2.246 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.543 -3.159 -1.189 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.320 -4.332 -2.578 0.00 0.00 H+0 HETATM 199 H UNK 0 1.601 0.620 -5.257 0.00 0.00 H+0 HETATM 200 H UNK 0 3.143 -1.417 -4.881 0.00 0.00 H+0 HETATM 201 H UNK 0 2.692 1.674 -3.274 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.285 1.315 -3.155 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.449 4.696 -4.314 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.431 3.361 -3.486 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.567 4.580 -2.531 0.00 0.00 H+0 HETATM 206 H UNK 0 5.364 0.436 7.606 0.00 0.00 H+0 CONECT 1 2 103 104 CONECT 2 1 3 13 CONECT 3 2 4 105 106 CONECT 4 3 5 107 CONECT 5 4 6 7 CONECT 6 5 108 109 110 CONECT 7 5 8 111 112 CONECT 8 7 9 113 114 CONECT 9 8 10 115 CONECT 10 9 11 12 CONECT 11 10 116 117 118 CONECT 12 10 119 120 121 CONECT 13 2 14 122 123 CONECT 14 13 15 124 125 CONECT 15 14 16 17 18 CONECT 16 15 126 127 128 CONECT 17 15 129 130 131 CONECT 18 15 19 132 133 CONECT 19 18 20 134 CONECT 20 19 21 135 CONECT 21 20 22 136 137 CONECT 22 21 23 24 CONECT 23 22 138 139 140 CONECT 24 22 25 141 CONECT 25 24 26 142 143 CONECT 26 25 27 CONECT 27 26 28 100 144 CONECT 28 27 29 145 146 CONECT 29 28 30 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 147 CONECT 33 30 34 CONECT 34 33 35 48 148 CONECT 35 34 36 CONECT 36 35 37 40 149 CONECT 37 36 38 39 CONECT 38 37 150 151 CONECT 39 37 CONECT 40 36 41 42 43 CONECT 41 40 152 153 154 CONECT 42 40 155 CONECT 43 40 44 48 156 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 157 158 CONECT 47 45 CONECT 48 43 49 34 159 CONECT 49 48 50 CONECT 50 49 51 95 160 CONECT 51 50 52 CONECT 52 51 53 66 161 CONECT 53 52 54 162 163 CONECT 54 53 55 CONECT 55 54 56 64 164 CONECT 56 55 57 CONECT 57 56 58 60 165 CONECT 58 57 59 166 167 CONECT 59 58 168 CONECT 60 57 61 62 169 CONECT 61 60 170 CONECT 62 60 63 64 171 CONECT 63 62 172 CONECT 64 62 65 55 173 CONECT 65 64 174 CONECT 66 52 67 93 175 CONECT 67 66 68 CONECT 68 67 69 88 176 CONECT 69 68 70 CONECT 70 69 71 72 177 CONECT 71 70 178 179 180 CONECT 72 70 73 86 181 CONECT 73 72 74 CONECT 74 73 75 84 182 CONECT 75 74 76 CONECT 76 75 77 80 183 CONECT 77 76 78 79 CONECT 78 77 184 185 CONECT 79 77 CONECT 80 76 81 82 186 CONECT 81 80 187 CONECT 82 80 83 84 188 CONECT 83 82 189 CONECT 84 82 85 74 190 CONECT 85 84 191 CONECT 86 72 87 88 192 CONECT 87 86 193 CONECT 88 86 89 68 194 CONECT 89 88 90 195 CONECT 90 89 91 92 CONECT 91 90 196 197 198 CONECT 92 90 CONECT 93 66 94 95 199 CONECT 94 93 200 CONECT 95 93 96 50 201 CONECT 96 95 97 202 CONECT 97 96 98 99 CONECT 98 97 203 204 205 CONECT 99 97 CONECT 100 27 101 102 CONECT 101 100 CONECT 102 100 206 CONECT 103 1 CONECT 104 1 CONECT 105 3 CONECT 106 3 CONECT 107 4 CONECT 108 6 CONECT 109 6 CONECT 110 6 CONECT 111 7 CONECT 112 7 CONECT 113 8 CONECT 114 8 CONECT 115 9 CONECT 116 11 CONECT 117 11 CONECT 118 11 CONECT 119 12 CONECT 120 12 CONECT 121 12 CONECT 122 13 CONECT 123 13 CONECT 124 14 CONECT 125 14 CONECT 126 16 CONECT 127 16 CONECT 128 16 CONECT 129 17 CONECT 130 17 CONECT 131 17 CONECT 132 18 CONECT 133 18 CONECT 134 19 CONECT 135 20 CONECT 136 21 CONECT 137 21 CONECT 138 23 CONECT 139 23 CONECT 140 23 CONECT 141 24 CONECT 142 25 CONECT 143 25 CONECT 144 27 CONECT 145 28 CONECT 146 28 CONECT 147 32 CONECT 148 34 CONECT 149 36 CONECT 150 38 CONECT 151 38 CONECT 152 41 CONECT 153 41 CONECT 154 41 CONECT 155 42 CONECT 156 43 CONECT 157 46 CONECT 158 46 CONECT 159 48 CONECT 160 50 CONECT 161 52 CONECT 162 53 CONECT 163 53 CONECT 164 55 CONECT 165 57 CONECT 166 58 CONECT 167 58 CONECT 168 59 CONECT 169 60 CONECT 170 61 CONECT 171 62 CONECT 172 63 CONECT 173 64 CONECT 174 65 CONECT 175 66 CONECT 176 68 CONECT 177 70 CONECT 178 71 CONECT 179 71 CONECT 180 71 CONECT 181 72 CONECT 182 74 CONECT 183 76 CONECT 184 78 CONECT 185 78 CONECT 186 80 CONECT 187 81 CONECT 188 82 CONECT 189 83 CONECT 190 84 CONECT 191 85 CONECT 192 86 CONECT 193 87 CONECT 194 88 CONECT 195 89 CONECT 196 91 CONECT 197 91 CONECT 198 91 CONECT 199 93 CONECT 200 94 CONECT 201 95 CONECT 202 96 CONECT 203 98 CONECT 204 98 CONECT 205 98 CONECT 206 102 MASTER 0 0 0 0 0 0 0 0 206 0 420 0 END SMILES for NP0009024 (Nosokomycin B)[H]OC(=O)[C@]([H])(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[P@@](=O)(O[H])O[C@@]1([H])O[C@]([H])(C(=O)N([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(OC(=O)N([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)N([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])[H] INCHI for NP0009024 (Nosokomycin B)InChI=1S/C64H104N5O32P/c1-28(2)15-14-17-29(3)18-19-31(5)20-23-63(9,10)22-13-12-16-30(4)21-24-89-37(56(83)84)27-91-102(87,88)101-61-51(52(100-62(67)85)64(11,86)53(99-61)55(66)82)98-58-39(69-34(8)72)42(75)49(36(94-58)26-90-59-46(79)43(76)40(73)35(25-70)93-59)96-57-38(68-33(7)71)41(74)48(32(6)92-57)95-60-47(80)44(77)45(78)50(97-60)54(65)81/h12-13,15,18,21,32,35-53,57-61,70,73-80,86H,5,14,16-17,19-20,22-27H2,1-4,6-11H3,(H2,65,81)(H2,66,82)(H2,67,85)(H,68,71)(H,69,72)(H,83,84)(H,87,88)/b13-12+,29-18+,30-21-/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,57+,58+,59-,60-,61-,64+/m1/s1 3D Structure for NP0009024 (Nosokomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H104N5O32P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1486.5130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1485.64020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-3-[({[(2R,3R,4R,5S,6S)-6-carbamoyl-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-methyloxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4-(carbamoyloxy)-5-hydroxy-5-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraen-1-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-({[(2R,3R,4R,5S,6S)-6-carbamoyl-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-methyloxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4-(carbamoyloxy)-5-hydroxy-5-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraen-1-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](OP(O)(=O)OC[C@@H](OC\C=C(\C)C\C=C\CC(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C(O)=O)O[C@H](C(N)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H104N5O32P/c1-28(2)15-14-17-29(3)18-19-31(5)20-23-63(9,10)22-13-12-16-30(4)21-24-89-37(56(83)84)27-91-102(87,88)101-61-51(52(100-62(67)85)64(11,86)53(99-61)55(66)82)98-58-39(69-34(8)72)42(75)49(36(94-58)26-90-59-46(79)43(76)40(73)35(25-70)93-59)96-57-38(68-33(7)71)41(74)48(32(6)92-57)95-60-47(80)44(77)45(78)50(97-60)54(65)81/h12-13,15,18,21,32,35-53,57-61,70,73-80,86H,5,14,16-17,19-20,22-27H2,1-4,6-11H3,(H2,65,81)(H2,66,82)(H2,67,85)(H,68,71)(H,69,72)(H,83,84)(H,87,88)/b13-12+,29-18+,30-21-/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,57+,58+,59-,60-,61-,64+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TYUZCHWUMDBFJO-OQDLKAIYSA-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 | NPA006746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102041021 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
