Showing NP-Card for Acarviostatin II03 (NP0007595)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:26:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:58:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007595 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acarviostatin II03 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Acarviostatin II03 is found in Streptomyces coelicoflavus and Streptomyces coelicoflavus ZG0656. Based on a literature review very few articles have been published on (2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007595 (Acarviostatin II03)
Mrv1652307012119523D
192200 0 0 0 0 999 V2000
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53146 1 6 0 0 0
54147 1 0 0 0 0
55148 1 1 0 0 0
56149 1 0 0 0 0
57150 1 6 0 0 0
58151 1 0 0 0 0
59152 1 6 0 0 0
60153 1 0 0 0 0
61154 1 6 0 0 0
62155 1 0 0 0 0
63156 1 1 0 0 0
64157 1 0 0 0 0
65158 1 6 0 0 0
66159 1 0 0 0 0
67160 1 1 0 0 0
68161 1 0 0 0 0
69162 1 6 0 0 0
70163 1 0 0 0 0
72164 1 6 0 0 0
73165 1 0 0 0 0
73166 1 0 0 0 0
73167 1 0 0 0 0
74168 1 6 0 0 0
75169 1 0 0 0 0
76170 1 6 0 0 0
77171 1 0 0 0 0
78172 1 6 0 0 0
79173 1 0 0 0 0
80174 1 6 0 0 0
81175 1 0 0 0 0
82176 1 6 0 0 0
83177 1 0 0 0 0
84178 1 6 0 0 0
85179 1 0 0 0 0
86180 1 1 0 0 0
87181 1 0 0 0 0
88182 1 1 0 0 0
89183 1 0 0 0 0
91184 1 0 0 0 0
91185 1 0 0 0 0
92186 1 0 0 0 0
93187 1 6 0 0 0
94188 1 0 0 0 0
95189 1 6 0 0 0
96190 1 0 0 0 0
97191 1 1 0 0 0
98192 1 0 0 0 0
M END
3D MOL for NP0007595 (Acarviostatin II03)
RDKit 3D
192200 0 0 0 0 0 0 0 0999 V2000
-13.6821 -0.5806 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8888 -0.7972 -0.4059 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6026 -0.6445 -0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9890 -1.8735 -1.0633 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6331 -1.6820 -1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8177 -2.4299 -0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9345 -1.5529 0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3689 -1.6633 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5629 -0.9065 2.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6123 -2.0101 0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -1.6154 -0.8316 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6919 -0.2792 -0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 -0.1092 -0.8347 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8554 0.5983 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7988 0.6861 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9505 1.3611 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 1.1333 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 1.0299 -0.6912 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6872 1.9933 -0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 1.8068 0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0684 0.5196 0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8294 -0.5128 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 0.5634 1.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1332 -0.3828 0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9689 1.8713 1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3045 1.6771 0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 2.0554 1.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0842 3.1111 1.4826 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3821 4.3121 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 4.9720 1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9134 3.5384 2.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6688 2.4483 2.9226 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2250 1.8703 1.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6086 1.7923 1.8339 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1819 2.6014 0.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3249 4.0702 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2160 4.2078 2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4571 2.1773 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4484 0.8473 -0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7285 0.5793 -0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7415 0.1740 -1.9013 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2549 -1.2430 -1.9452 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2349 -2.1620 -2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9713 -1.8339 -3.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4537 -1.3250 -2.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3487 -0.4806 -1.9535 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6538 -0.8989 -2.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1729 -1.3386 -0.9752 C 0 0 2 0 0 0 0 0 0 0 0 0
17.4417 -0.6877 -0.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4470 0.7959 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2910 1.1079 -2.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6034 -1.0285 0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8424 -2.3761 0.9646 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0143 -2.7082 2.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7193 -3.2421 0.4220 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1348 -4.5622 0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4685 -2.8473 -1.0245 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4082 -3.5719 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0747 0.9156 -2.3898 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3014 1.7852 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6082 1.0957 -2.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4722 0.7858 -4.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2682 0.0070 1.1503 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2688 -1.3269 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9651 0.3399 1.7760 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9580 -0.2219 3.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7315 1.5304 3.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3414 0.6108 4.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 0.9139 2.6388 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8096 0.1551 3.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 2.7692 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 3.0347 0.5804 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1028 3.5768 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 1.2079 -1.9599 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5610 2.6067 -2.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 0.6332 -2.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9883 -0.2084 -3.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9187 -2.0273 -1.9553 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7587 -0.9651 -2.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8229 -3.1395 -1.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0979 -4.0739 -0.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6738 -2.5053 -2.3030 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6848 -1.5004 -3.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0746 -2.7951 -1.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2476 -4.1628 -1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5209 -2.1097 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.9270 -2.0909 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.7553 -1.7041 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.6957 -0.2600 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1781 0.5523 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1538 2.0175 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6109 2.3214 1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7138 0.0348 -1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.7276 -0.0940 -2.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.5053 -1.2432 -1.3550 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.8888 -0.9930 -1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.2179 -1.9474 -0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.2716 -3.3270 -0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6131 -0.6575 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9790 0.4619 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2102 -1.3466 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4603 0.0646 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1327 -2.5525 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3333 -3.1033 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9478 -0.5169 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3124 -2.7201 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3980 -1.2669 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1571 -1.4731 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0881 -2.2411 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 -1.1413 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 1.2628 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9886 -0.3023 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8326 2.3456 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 1.6624 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2897 0.0013 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 2.9694 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 1.8251 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 0.2565 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1854 -1.2699 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 0.2339 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 -0.2968 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 2.3079 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 2.5054 2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 2.6911 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7712 4.1120 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 5.0527 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8574 5.4496 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4007 2.8036 3.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0547 2.2136 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5200 2.5051 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8111 4.6381 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3531 4.5508 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8116 3.4123 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6583 0.6672 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7291 0.1621 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4989 -1.5735 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5637 -3.2294 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3207 -2.0782 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9936 -2.6642 -4.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0786 -0.5732 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4322 -1.2430 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3441 -1.0916 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4433 1.1619 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6934 1.3027 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5943 2.0272 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7670 -2.6174 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6393 -3.6047 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8025 -3.0431 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5214 -5.1422 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3982 -2.9908 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3948 -3.5901 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7433 1.2711 -3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7514 2.6156 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3441 2.1451 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4880 0.8232 -4.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1360 0.1967 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6908 -1.8601 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1728 -0.2031 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3881 -1.0432 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 2.1733 4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5529 0.9379 5.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4093 0.2598 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 0.4095 4.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 3.8147 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 2.7284 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0283 4.1380 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 4.2860 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 0.8135 -2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0921 3.0780 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6056 1.4513 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9572 -0.3569 -3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3475 -2.4143 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2184 -0.1821 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3214 -3.6097 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6446 -4.4910 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1094 -3.3920 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8606 -1.4454 -3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.4010 -4.4751 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1621 -2.8214 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.6095 2.5581 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1089 3.1634 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4451 0.7972 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
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-20.3972 -1.8054 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9162 -1.6724 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8152 -3.5452 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
46 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
39 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
32 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
25 71 1 0
71 72 1 0
72 73 1 0
18 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
11 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
4 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
90 91 1 0
91 92 1 0
90 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
86 2 1 0
97 88 1 0
80 6 1 0
76 13 1 0
72 20 1 0
69 27 1 0
65 34 1 0
61 41 1 0
57 48 1 0
1 99 1 0
1100 1 0
1101 1 0
2102 1 6
4103 1 1
6104 1 1
7105 1 6
8106 1 0
8107 1 0
9108 1 0
11109 1 6
13110 1 6
15111 1 0
15112 1 0
16113 1 0
17114 1 0
18115 1 6
19116 1 0
20117 1 1
21118 1 6
22119 1 0
23120 1 1
24121 1 0
25122 1 1
27123 1 1
28124 1 6
29125 1 0
29126 1 0
30127 1 0
32128 1 1
34129 1 1
35130 1 6
36131 1 0
36132 1 0
37133 1 0
39134 1 6
41135 1 6
42136 1 1
43137 1 0
43138 1 0
44139 1 0
46140 1 1
48141 1 1
49142 1 6
50143 1 0
50144 1 0
51145 1 0
53146 1 6
54147 1 0
55148 1 1
56149 1 0
57150 1 6
58151 1 0
59152 1 6
60153 1 0
61154 1 6
62155 1 0
63156 1 1
64157 1 0
65158 1 6
66159 1 0
67160 1 1
68161 1 0
69162 1 6
70163 1 0
72164 1 6
73165 1 0
73166 1 0
73167 1 0
74168 1 6
75169 1 0
76170 1 6
77171 1 0
78172 1 6
79173 1 0
80174 1 6
81175 1 0
82176 1 6
83177 1 0
84178 1 6
85179 1 0
86180 1 1
87181 1 0
88182 1 1
89183 1 0
91184 1 0
91185 1 0
92186 1 0
93187 1 6
94188 1 0
95189 1 6
96190 1 0
97191 1 1
98192 1 0
M END
3D SDF for NP0007595 (Acarviostatin II03)
Mrv1652307012119523D
192200 0 0 0 0 999 V2000
-13.6821 -0.5806 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8888 -0.7972 -0.4059 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6026 -0.6445 -0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9890 -1.8735 -1.0633 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6331 -1.6820 -1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8177 -2.4299 -0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9345 -1.5529 0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3689 -1.6633 1.8602 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5629 -0.9065 2.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6123 -2.0101 0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -1.6154 -0.8316 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6919 -0.2792 -0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 -0.1092 -0.8347 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8554 0.5983 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7988 0.6861 1.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9505 1.3611 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 1.1333 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 1.0299 -0.6912 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6872 1.9933 -0.6362 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8036 1.8068 0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0684 0.5196 0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8294 -0.5128 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 0.5634 1.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1332 -0.3828 0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9689 1.8713 1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3045 1.6771 0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 2.0554 1.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0842 3.1111 1.4826 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3821 4.3121 0.9251 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6082 4.9720 1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9134 3.5384 2.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6688 2.4483 2.9226 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2250 1.8703 1.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6086 1.7923 1.8339 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1819 2.6014 0.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3249 4.0702 1.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2160 4.2078 2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4571 2.1773 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4484 0.8473 -0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7285 0.5793 -0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7415 0.1740 -1.9013 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2549 -1.2430 -1.9452 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2349 -2.1620 -2.5363 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9713 -1.8339 -3.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4537 -1.3250 -2.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3487 -0.4806 -1.9535 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6538 -0.8989 -2.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1729 -1.3386 -0.9752 C 0 0 2 0 0 0 0 0 0 0 0 0
17.4417 -0.6877 -0.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4470 0.7959 -0.6914 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2910 1.1079 -2.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6034 -1.0285 0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8424 -2.3761 0.9646 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0143 -2.7082 2.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7193 -3.2421 0.4220 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1348 -4.5622 0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4685 -2.8473 -1.0245 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4082 -3.5719 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0747 0.9156 -2.3898 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3014 1.7852 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6082 1.0957 -2.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4722 0.7858 -4.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2682 0.0070 1.1503 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2688 -1.3269 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9651 0.3399 1.7760 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9580 -0.2219 3.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7315 1.5304 3.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3414 0.6108 4.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 0.9139 2.6388 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8096 0.1551 3.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 2.7692 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 3.0347 0.5804 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1028 3.5768 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 1.2079 -1.9599 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5610 2.6067 -2.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 0.6332 -2.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9883 -0.2084 -3.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9187 -2.0273 -1.9553 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7587 -0.9651 -2.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8229 -3.1395 -1.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0979 -4.0739 -0.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6738 -2.5053 -2.3030 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6848 -1.5004 -3.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0746 -2.7951 -1.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2476 -4.1628 -1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5209 -2.1097 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.9270 -2.0909 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.7553 -1.7041 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.6957 -0.2600 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1781 0.5523 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1538 2.0175 -0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.6109 2.3214 1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7138 0.0348 -1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.7276 -0.0940 -2.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.5053 -1.2432 -1.3550 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.8888 -0.9930 -1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.2179 -1.9474 -0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.2716 -3.3270 -0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6131 -0.6575 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9790 0.4619 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2102 -1.3466 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4603 0.0646 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1327 -2.5525 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3333 -3.1033 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9478 -0.5169 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3124 -2.7201 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3980 -1.2669 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1571 -1.4731 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0881 -2.2411 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 -1.1413 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 1.2628 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9886 -0.3023 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8326 2.3456 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 1.6624 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2897 0.0013 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 2.9694 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 1.8251 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 0.2565 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1854 -1.2699 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 0.2339 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 -0.2968 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 2.3079 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 2.5054 2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 2.6911 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7712 4.1120 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 5.0527 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8574 5.4496 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4007 2.8036 3.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0547 2.2136 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5200 2.5051 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8111 4.6381 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3531 4.5508 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8116 3.4123 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6583 0.6672 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7291 0.1621 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4989 -1.5735 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5637 -3.2294 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3207 -2.0782 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9936 -2.6642 -4.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0786 -0.5732 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4322 -1.2430 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3441 -1.0916 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4433 1.1619 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6934 1.3027 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5943 2.0272 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7670 -2.6174 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6393 -3.6047 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8025 -3.0431 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5214 -5.1422 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3982 -2.9908 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3948 -3.5901 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7433 1.2711 -3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7514 2.6156 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3441 2.1451 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4880 0.8232 -4.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1360 0.1967 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6908 -1.8601 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1728 -0.2031 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3881 -1.0432 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 2.1733 4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5529 0.9379 5.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4093 0.2598 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 0.4095 4.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 3.8147 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 2.7284 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0283 4.1380 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 4.2860 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 0.8135 -2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0921 3.0780 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6056 1.4513 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9572 -0.3569 -3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3475 -2.4143 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2184 -0.1821 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3214 -3.6097 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6446 -4.4910 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1094 -3.3920 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8606 -1.4454 -3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8084 -2.5038 -2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4010 -4.4751 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1621 -2.8214 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3492 -2.6046 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6364 -2.3175 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3351 0.1659 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1952 2.4238 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6095 2.5581 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1089 3.1634 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4451 0.7972 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1060 -0.6839 -3.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2684 -1.8940 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.3972 -1.8054 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9162 -1.6724 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8152 -3.5452 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
46 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
39 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
32 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
25 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
18 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
11 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
4 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
90 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
86 2 1 0 0 0 0
97 88 1 0 0 0 0
80 6 1 0 0 0 0
76 13 1 0 0 0 0
72 20 1 0 0 0 0
69 27 1 0 0 0 0
65 34 1 0 0 0 0
61 41 1 0 0 0 0
57 48 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
2102 1 6 0 0 0
4103 1 1 0 0 0
6104 1 1 0 0 0
7105 1 6 0 0 0
8106 1 0 0 0 0
8107 1 0 0 0 0
9108 1 0 0 0 0
11109 1 6 0 0 0
13110 1 6 0 0 0
15111 1 0 0 0 0
15112 1 0 0 0 0
16113 1 0 0 0 0
17114 1 0 0 0 0
18115 1 6 0 0 0
19116 1 0 0 0 0
20117 1 1 0 0 0
21118 1 6 0 0 0
22119 1 0 0 0 0
23120 1 1 0 0 0
24121 1 0 0 0 0
25122 1 1 0 0 0
27123 1 1 0 0 0
28124 1 6 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
30127 1 0 0 0 0
32128 1 1 0 0 0
34129 1 1 0 0 0
35130 1 6 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
37133 1 0 0 0 0
39134 1 6 0 0 0
41135 1 6 0 0 0
42136 1 1 0 0 0
43137 1 0 0 0 0
43138 1 0 0 0 0
44139 1 0 0 0 0
46140 1 1 0 0 0
48141 1 1 0 0 0
49142 1 6 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
51145 1 0 0 0 0
53146 1 6 0 0 0
54147 1 0 0 0 0
55148 1 1 0 0 0
56149 1 0 0 0 0
57150 1 6 0 0 0
58151 1 0 0 0 0
59152 1 6 0 0 0
60153 1 0 0 0 0
61154 1 6 0 0 0
62155 1 0 0 0 0
63156 1 1 0 0 0
64157 1 0 0 0 0
65158 1 6 0 0 0
66159 1 0 0 0 0
67160 1 1 0 0 0
68161 1 0 0 0 0
69162 1 6 0 0 0
70163 1 0 0 0 0
72164 1 6 0 0 0
73165 1 0 0 0 0
73166 1 0 0 0 0
73167 1 0 0 0 0
74168 1 6 0 0 0
75169 1 0 0 0 0
76170 1 6 0 0 0
77171 1 0 0 0 0
78172 1 6 0 0 0
79173 1 0 0 0 0
80174 1 6 0 0 0
81175 1 0 0 0 0
82176 1 6 0 0 0
83177 1 0 0 0 0
84178 1 6 0 0 0
85179 1 0 0 0 0
86180 1 1 0 0 0
87181 1 0 0 0 0
88182 1 1 0 0 0
89183 1 0 0 0 0
91184 1 0 0 0 0
91185 1 0 0 0 0
92186 1 0 0 0 0
93187 1 6 0 0 0
94188 1 0 0 0 0
95189 1 6 0 0 0
96190 1 0 0 0 0
97191 1 1 0 0 0
98192 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007595
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])O[C@]9([H])C([H])([H])O[H])O[C@]8([H])C([H])([H])O[H])O[C@]7([H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)30(71)26(16)67)28(69)38(79)51(86-12)94-46-19(8-62)89-53(40(81)33(46)74)93-44-15(6-60)4-17(27(68)31(44)72)58-24-13(2)87-52(39(80)29(24)70)95-47-20(9-63)90-55(41(82)34(47)75)97-49-22(11-65)92-56(43(84)36(49)77)98-48-21(10-64)91-54(42(83)35(48)76)96-45-18(7-61)88-50(85)37(78)32(45)73/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+/m1/s1
> <INCHI_KEY>
CEVDATOXBXMRCL-XJDNPOKKSA-N
> <FORMULA>
C56H94N2O40
> <MOLECULAR_WEIGHT>
1435.342
> <EXACT_MASS>
1434.538285835
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
137.60265434834787
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
> <ALOGPS_LOGP>
-2.57
> <JCHEM_LOGP>
-15.838249786666667
> <ALOGPS_LOGS>
-1.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.835600307902546
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.184610831450556
> <JCHEM_PKA_STRONGEST_BASIC>
7.507977861993216
> <JCHEM_POLAR_SURFACE_AREA>
690.2600000000003
> <JCHEM_REFRACTIVITY>
304.108
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.44e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007595 (Acarviostatin II03)
RDKit 3D
192200 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0007595 (Acarviostatin II03)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 -13.682 -0.581 1.108 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.889 -0.797 -0.406 0.00 0.00 C+0 HETATM 3 O UNK 0 -12.603 -0.645 -0.940 0.00 0.00 O+0 HETATM 4 C UNK 0 -11.989 -1.874 -1.063 0.00 0.00 C+0 HETATM 5 O UNK 0 -10.633 -1.682 -1.289 0.00 0.00 O+0 HETATM 6 C UNK 0 -9.818 -2.430 -0.479 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.934 -1.553 0.416 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.369 -1.663 1.860 0.00 0.00 C+0 HETATM 9 O UNK 0 -8.563 -0.907 2.702 0.00 0.00 O+0 HETATM 10 O UNK 0 -7.612 -2.010 0.379 0.00 0.00 O+0 HETATM 11 C UNK 0 -7.000 -1.615 -0.832 0.00 0.00 C+0 HETATM 12 O UNK 0 -6.692 -0.279 -0.812 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.298 -0.109 -0.835 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.855 0.598 0.389 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.799 0.686 1.556 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.950 1.361 1.162 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.662 1.133 0.464 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.740 1.030 -0.691 0.00 0.00 C+0 HETATM 19 N UNK 0 -1.687 1.993 -0.636 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.804 1.807 0.480 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.068 0.520 0.428 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.829 -0.513 1.013 0.00 0.00 O+0 HETATM 23 C UNK 0 1.228 0.563 1.144 0.00 0.00 C+0 HETATM 24 O UNK 0 2.133 -0.383 0.575 0.00 0.00 O+0 HETATM 25 C UNK 0 1.969 1.871 1.110 0.00 0.00 C+0 HETATM 26 O UNK 0 3.305 1.677 0.889 0.00 0.00 O+0 HETATM 27 C UNK 0 4.126 2.055 1.910 0.00 0.00 C+0 HETATM 28 C UNK 0 5.084 3.111 1.483 0.00 0.00 C+0 HETATM 29 C UNK 0 4.382 4.312 0.925 0.00 0.00 C+0 HETATM 30 O UNK 0 3.608 4.972 1.894 0.00 0.00 O+0 HETATM 31 O UNK 0 5.913 3.538 2.515 0.00 0.00 O+0 HETATM 32 C UNK 0 6.669 2.448 2.923 0.00 0.00 C+0 HETATM 33 O UNK 0 7.225 1.870 1.819 0.00 0.00 O+0 HETATM 34 C UNK 0 8.609 1.792 1.834 0.00 0.00 C+0 HETATM 35 C UNK 0 9.182 2.601 0.713 0.00 0.00 C+0 HETATM 36 C UNK 0 9.325 4.070 1.089 0.00 0.00 C+0 HETATM 37 O UNK 0 10.216 4.208 2.152 0.00 0.00 O+0 HETATM 38 O UNK 0 10.457 2.177 0.343 0.00 0.00 O+0 HETATM 39 C UNK 0 10.448 0.847 -0.088 0.00 0.00 C+0 HETATM 40 O UNK 0 11.729 0.579 -0.569 0.00 0.00 O+0 HETATM 41 C UNK 0 11.742 0.174 -1.901 0.00 0.00 C+0 HETATM 42 C UNK 0 12.255 -1.243 -1.945 0.00 0.00 C+0 HETATM 43 C UNK 0 11.235 -2.162 -2.536 0.00 0.00 C+0 HETATM 44 O UNK 0 10.971 -1.834 -3.862 0.00 0.00 O+0 HETATM 45 O UNK 0 13.454 -1.325 -2.666 0.00 0.00 O+0 HETATM 46 C UNK 0 14.349 -0.481 -1.954 0.00 0.00 C+0 HETATM 47 O UNK 0 15.654 -0.899 -2.168 0.00 0.00 O+0 HETATM 48 C UNK 0 16.173 -1.339 -0.975 0.00 0.00 C+0 HETATM 49 C UNK 0 17.442 -0.688 -0.532 0.00 0.00 C+0 HETATM 50 C UNK 0 17.447 0.796 -0.691 0.00 0.00 C+0 HETATM 51 O UNK 0 17.291 1.108 -2.035 0.00 0.00 O+0 HETATM 52 O UNK 0 17.603 -1.028 0.831 0.00 0.00 O+0 HETATM 53 C UNK 0 17.842 -2.376 0.965 0.00 0.00 C+0 HETATM 54 O UNK 0 18.014 -2.708 2.292 0.00 0.00 O+0 HETATM 55 C UNK 0 16.719 -3.242 0.422 0.00 0.00 C+0 HETATM 56 O UNK 0 17.135 -4.562 0.527 0.00 0.00 O+0 HETATM 57 C UNK 0 16.468 -2.847 -1.024 0.00 0.00 C+0 HETATM 58 O UNK 0 15.408 -3.572 -1.517 0.00 0.00 O+0 HETATM 59 C UNK 0 14.075 0.916 -2.390 0.00 0.00 C+0 HETATM 60 O UNK 0 14.301 1.785 -1.298 0.00 0.00 O+0 HETATM 61 C UNK 0 12.608 1.096 -2.740 0.00 0.00 C+0 HETATM 62 O UNK 0 12.472 0.786 -4.092 0.00 0.00 O+0 HETATM 63 C UNK 0 10.268 0.007 1.150 0.00 0.00 C+0 HETATM 64 O UNK 0 10.269 -1.327 0.741 0.00 0.00 O+0 HETATM 65 C UNK 0 8.965 0.340 1.776 0.00 0.00 C+0 HETATM 66 O UNK 0 8.958 -0.222 3.061 0.00 0.00 O+0 HETATM 67 C UNK 0 5.731 1.530 3.678 0.00 0.00 C+0 HETATM 68 O UNK 0 6.341 0.611 4.480 0.00 0.00 O+0 HETATM 69 C UNK 0 4.807 0.914 2.639 0.00 0.00 C+0 HETATM 70 O UNK 0 3.810 0.155 3.247 0.00 0.00 O+0 HETATM 71 O UNK 0 1.385 2.769 0.203 0.00 0.00 O+0 HETATM 72 C UNK 0 0.072 3.035 0.580 0.00 0.00 C+0 HETATM 73 C UNK 0 0.103 3.577 1.994 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.514 1.208 -1.960 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.561 2.607 -2.195 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.859 0.633 -2.046 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.988 -0.208 -3.192 0.00 0.00 O+0 HETATM 78 C UNK 0 -7.919 -2.027 -1.955 0.00 0.00 C+0 HETATM 79 O UNK 0 -8.759 -0.965 -2.284 0.00 0.00 O+0 HETATM 80 C UNK 0 -8.823 -3.139 -1.406 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.098 -4.074 -0.699 0.00 0.00 O+0 HETATM 82 C UNK 0 -12.674 -2.505 -2.303 0.00 0.00 C+0 HETATM 83 O UNK 0 -12.685 -1.500 -3.273 0.00 0.00 O+0 HETATM 84 C UNK 0 -14.075 -2.795 -1.910 0.00 0.00 C+0 HETATM 85 O UNK 0 -14.248 -4.163 -1.724 0.00 0.00 O+0 HETATM 86 C UNK 0 -14.521 -2.110 -0.614 0.00 0.00 C+0 HETATM 87 N UNK 0 -15.927 -2.091 -0.657 0.00 0.00 N+0 HETATM 88 C UNK 0 -16.755 -1.704 0.373 0.00 0.00 C+0 HETATM 89 C UNK 0 -16.696 -0.260 0.698 0.00 0.00 C+0 HETATM 90 C UNK 0 -17.178 0.552 -0.276 0.00 0.00 C+0 HETATM 91 C UNK 0 -17.154 2.018 -0.027 0.00 0.00 C+0 HETATM 92 O UNK 0 -16.611 2.321 1.230 0.00 0.00 O+0 HETATM 93 C UNK 0 -17.714 0.035 -1.545 0.00 0.00 C+0 HETATM 94 O UNK 0 -16.728 -0.094 -2.536 0.00 0.00 O+0 HETATM 95 C UNK 0 -18.505 -1.243 -1.355 0.00 0.00 C+0 HETATM 96 O UNK 0 -19.889 -0.993 -1.393 0.00 0.00 O+0 HETATM 97 C UNK 0 -18.218 -1.947 -0.071 0.00 0.00 C+0 HETATM 98 O UNK 0 -18.272 -3.327 -0.340 0.00 0.00 O+0 HETATM 99 H UNK 0 -12.613 -0.658 1.393 0.00 0.00 H+0 HETATM 100 H UNK 0 -13.979 0.462 1.387 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.210 -1.347 1.707 0.00 0.00 H+0 HETATM 102 H UNK 0 -14.460 0.065 -0.802 0.00 0.00 H+0 HETATM 103 H UNK 0 -12.133 -2.553 -0.210 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.333 -3.103 0.207 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.948 -0.517 0.080 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.312 -2.720 2.200 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.398 -1.267 1.985 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.157 -1.473 3.434 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.088 -2.241 -0.889 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.859 -1.141 -0.884 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.281 1.263 2.378 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.989 -0.302 1.990 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.833 2.346 1.194 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.365 1.662 1.396 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.290 0.001 -0.743 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.992 2.969 -0.791 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.423 1.825 1.418 0.00 0.00 H+0 HETATM 118 H UNK 0 0.160 0.257 -0.645 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.185 -1.270 1.134 0.00 0.00 H+0 HETATM 120 H UNK 0 1.158 0.234 2.208 0.00 0.00 H+0 HETATM 121 H UNK 0 1.954 -0.297 -0.405 0.00 0.00 H+0 HETATM 122 H UNK 0 1.889 2.308 2.155 0.00 0.00 H+0 HETATM 123 H UNK 0 3.450 2.505 2.702 0.00 0.00 H+0 HETATM 124 H UNK 0 5.694 2.691 0.634 0.00 0.00 H+0 HETATM 125 H UNK 0 3.771 4.112 0.020 0.00 0.00 H+0 HETATM 126 H UNK 0 5.148 5.053 0.616 0.00 0.00 H+0 HETATM 127 H UNK 0 2.857 5.450 1.441 0.00 0.00 H+0 HETATM 128 H UNK 0 7.401 2.804 3.675 0.00 0.00 H+0 HETATM 129 H UNK 0 9.055 2.214 2.773 0.00 0.00 H+0 HETATM 130 H UNK 0 8.520 2.505 -0.161 0.00 0.00 H+0 HETATM 131 H UNK 0 9.811 4.638 0.244 0.00 0.00 H+0 HETATM 132 H UNK 0 8.353 4.551 1.259 0.00 0.00 H+0 HETATM 133 H UNK 0 10.812 3.412 2.127 0.00 0.00 H+0 HETATM 134 H UNK 0 9.658 0.667 -0.825 0.00 0.00 H+0 HETATM 135 H UNK 0 10.729 0.162 -2.346 0.00 0.00 H+0 HETATM 136 H UNK 0 12.499 -1.573 -0.921 0.00 0.00 H+0 HETATM 137 H UNK 0 11.564 -3.229 -2.449 0.00 0.00 H+0 HETATM 138 H UNK 0 10.321 -2.078 -1.910 0.00 0.00 H+0 HETATM 139 H UNK 0 10.994 -2.664 -4.384 0.00 0.00 H+0 HETATM 140 H UNK 0 14.079 -0.573 -0.867 0.00 0.00 H+0 HETATM 141 H UNK 0 15.432 -1.243 -0.140 0.00 0.00 H+0 HETATM 142 H UNK 0 18.344 -1.092 -1.070 0.00 0.00 H+0 HETATM 143 H UNK 0 18.443 1.162 -0.356 0.00 0.00 H+0 HETATM 144 H UNK 0 16.693 1.303 -0.047 0.00 0.00 H+0 HETATM 145 H UNK 0 17.594 2.027 -2.233 0.00 0.00 H+0 HETATM 146 H UNK 0 18.767 -2.617 0.402 0.00 0.00 H+0 HETATM 147 H UNK 0 17.639 -3.605 2.492 0.00 0.00 H+0 HETATM 148 H UNK 0 15.803 -3.043 1.009 0.00 0.00 H+0 HETATM 149 H UNK 0 16.521 -5.142 0.002 0.00 0.00 H+0 HETATM 150 H UNK 0 17.398 -2.991 -1.609 0.00 0.00 H+0 HETATM 151 H UNK 0 15.395 -3.590 -2.506 0.00 0.00 H+0 HETATM 152 H UNK 0 14.743 1.271 -3.200 0.00 0.00 H+0 HETATM 153 H UNK 0 13.751 2.616 -1.407 0.00 0.00 H+0 HETATM 154 H UNK 0 12.344 2.145 -2.577 0.00 0.00 H+0 HETATM 155 H UNK 0 11.488 0.823 -4.315 0.00 0.00 H+0 HETATM 156 H UNK 0 11.136 0.197 1.820 0.00 0.00 H+0 HETATM 157 H UNK 0 9.691 -1.860 1.364 0.00 0.00 H+0 HETATM 158 H UNK 0 8.173 -0.203 1.200 0.00 0.00 H+0 HETATM 159 H UNK 0 8.388 -1.043 3.105 0.00 0.00 H+0 HETATM 160 H UNK 0 5.096 2.173 4.328 0.00 0.00 H+0 HETATM 161 H UNK 0 6.553 0.938 5.377 0.00 0.00 H+0 HETATM 162 H UNK 0 5.409 0.260 2.016 0.00 0.00 H+0 HETATM 163 H UNK 0 3.680 0.410 4.201 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.331 3.815 -0.078 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.033 2.728 2.700 0.00 0.00 H+0 HETATM 166 H UNK 0 1.028 4.138 2.219 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.744 4.286 2.194 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.854 0.814 -2.779 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.092 3.078 -1.510 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.606 1.451 -2.240 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.957 -0.357 -3.294 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.348 -2.414 -2.824 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.218 -0.182 -2.528 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.321 -3.610 -2.266 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.645 -4.491 0.031 0.00 0.00 H+0 HETATM 176 H UNK 0 -12.109 -3.392 -2.649 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.861 -1.445 -3.792 0.00 0.00 H+0 HETATM 178 H UNK 0 -14.808 -2.504 -2.718 0.00 0.00 H+0 HETATM 179 H UNK 0 -13.401 -4.475 -1.278 0.00 0.00 H+0 HETATM 180 H UNK 0 -14.162 -2.821 0.189 0.00 0.00 H+0 HETATM 181 H UNK 0 -16.349 -2.605 -1.465 0.00 0.00 H+0 HETATM 182 H UNK 0 -16.636 -2.317 1.323 0.00 0.00 H+0 HETATM 183 H UNK 0 -16.335 0.166 1.608 0.00 0.00 H+0 HETATM 184 H UNK 0 -18.195 2.424 -0.056 0.00 0.00 H+0 HETATM 185 H UNK 0 -16.610 2.558 -0.820 0.00 0.00 H+0 HETATM 186 H UNK 0 -16.109 3.163 1.109 0.00 0.00 H+0 HETATM 187 H UNK 0 -18.445 0.797 -1.940 0.00 0.00 H+0 HETATM 188 H UNK 0 -17.106 -0.684 -3.223 0.00 0.00 H+0 HETATM 189 H UNK 0 -18.268 -1.894 -2.225 0.00 0.00 H+0 HETATM 190 H UNK 0 -20.397 -1.805 -1.602 0.00 0.00 H+0 HETATM 191 H UNK 0 -18.916 -1.672 0.727 0.00 0.00 H+0 HETATM 192 H UNK 0 -18.815 -3.545 -1.131 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 86 102 CONECT 3 2 4 CONECT 4 3 5 82 103 CONECT 5 4 6 CONECT 6 5 7 80 104 CONECT 7 6 8 10 105 CONECT 8 7 9 106 107 CONECT 9 8 108 CONECT 10 7 11 CONECT 11 10 12 78 109 CONECT 12 11 13 CONECT 13 12 14 76 110 CONECT 14 13 15 17 CONECT 15 14 16 111 112 CONECT 16 15 113 CONECT 17 14 18 114 CONECT 18 17 19 74 115 CONECT 19 18 20 116 CONECT 20 19 21 72 117 CONECT 21 20 22 23 118 CONECT 22 21 119 CONECT 23 21 24 25 120 CONECT 24 23 121 CONECT 25 23 26 71 122 CONECT 26 25 27 CONECT 27 26 28 69 123 CONECT 28 27 29 31 124 CONECT 29 28 30 125 126 CONECT 30 29 127 CONECT 31 28 32 CONECT 32 31 33 67 128 CONECT 33 32 34 CONECT 34 33 35 65 129 CONECT 35 34 36 38 130 CONECT 36 35 37 131 132 CONECT 37 36 133 CONECT 38 35 39 CONECT 39 38 40 63 134 CONECT 40 39 41 CONECT 41 40 42 61 135 CONECT 42 41 43 45 136 CONECT 43 42 44 137 138 CONECT 44 43 139 CONECT 45 42 46 CONECT 46 45 47 59 140 CONECT 47 46 48 CONECT 48 47 49 57 141 CONECT 49 48 50 52 142 CONECT 50 49 51 143 144 CONECT 51 50 145 CONECT 52 49 53 CONECT 53 52 54 55 146 CONECT 54 53 147 CONECT 55 53 56 57 148 CONECT 56 55 149 CONECT 57 55 58 48 150 CONECT 58 57 151 CONECT 59 46 60 61 152 CONECT 60 59 153 CONECT 61 59 62 41 154 CONECT 62 61 155 CONECT 63 39 64 65 156 CONECT 64 63 157 CONECT 65 63 66 34 158 CONECT 66 65 159 CONECT 67 32 68 69 160 CONECT 68 67 161 CONECT 69 67 70 27 162 CONECT 70 69 163 CONECT 71 25 72 CONECT 72 71 73 20 164 CONECT 73 72 165 166 167 CONECT 74 18 75 76 168 CONECT 75 74 169 CONECT 76 74 77 13 170 CONECT 77 76 171 CONECT 78 11 79 80 172 CONECT 79 78 173 CONECT 80 78 81 6 174 CONECT 81 80 175 CONECT 82 4 83 84 176 CONECT 83 82 177 CONECT 84 82 85 86 178 CONECT 85 84 179 CONECT 86 84 87 2 180 CONECT 87 86 88 181 CONECT 88 87 89 97 182 CONECT 89 88 90 183 CONECT 90 89 91 93 CONECT 91 90 92 184 185 CONECT 92 91 186 CONECT 93 90 94 95 187 CONECT 94 93 188 CONECT 95 93 96 97 189 CONECT 96 95 190 CONECT 97 95 98 88 191 CONECT 98 97 192 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 4 CONECT 104 6 CONECT 105 7 CONECT 106 8 CONECT 107 8 CONECT 108 9 CONECT 109 11 CONECT 110 13 CONECT 111 15 CONECT 112 15 CONECT 113 16 CONECT 114 17 CONECT 115 18 CONECT 116 19 CONECT 117 20 CONECT 118 21 CONECT 119 22 CONECT 120 23 CONECT 121 24 CONECT 122 25 CONECT 123 27 CONECT 124 28 CONECT 125 29 CONECT 126 29 CONECT 127 30 CONECT 128 32 CONECT 129 34 CONECT 130 35 CONECT 131 36 CONECT 132 36 CONECT 133 37 CONECT 134 39 CONECT 135 41 CONECT 136 42 CONECT 137 43 CONECT 138 43 CONECT 139 44 CONECT 140 46 CONECT 141 48 CONECT 142 49 CONECT 143 50 CONECT 144 50 CONECT 145 51 CONECT 146 53 CONECT 147 54 CONECT 148 55 CONECT 149 56 CONECT 150 57 CONECT 151 58 CONECT 152 59 CONECT 153 60 CONECT 154 61 CONECT 155 62 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 66 CONECT 160 67 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 72 CONECT 165 73 CONECT 166 73 CONECT 167 73 CONECT 168 74 CONECT 169 75 CONECT 170 76 CONECT 171 77 CONECT 172 78 CONECT 173 79 CONECT 174 80 CONECT 175 81 CONECT 176 82 CONECT 177 83 CONECT 178 84 CONECT 179 85 CONECT 180 86 CONECT 181 87 CONECT 182 88 CONECT 183 89 CONECT 184 91 CONECT 185 91 CONECT 186 92 CONECT 187 93 CONECT 188 94 CONECT 189 95 CONECT 190 96 CONECT 191 97 CONECT 192 98 MASTER 0 0 0 0 0 0 0 0 192 0 400 0 END SMILES for NP0007595 (Acarviostatin II03)[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])O[C@]9([H])C([H])([H])O[H])O[C@]8([H])C([H])([H])O[H])O[C@]7([H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0007595 (Acarviostatin II03)InChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)30(71)26(16)67)28(69)38(79)51(86-12)94-46-19(8-62)89-53(40(81)33(46)74)93-44-15(6-60)4-17(27(68)31(44)72)58-24-13(2)87-52(39(80)29(24)70)95-47-20(9-63)90-55(41(82)34(47)75)97-49-22(11-65)92-56(43(84)36(49)77)98-48-21(10-64)91-54(42(83)35(48)76)96-45-18(7-61)88-50(85)37(78)32(45)73/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+/m1/s1 3D Structure for NP0007595 (Acarviostatin II03) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H94N2O40 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1435.3420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1434.53829 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@@H](O[C@@H]7[C@@H](CO)O[C@@H](O[C@@H]8[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)30(71)26(16)67)28(69)38(79)51(86-12)94-46-19(8-62)89-53(40(81)33(46)74)93-44-15(6-60)4-17(27(68)31(44)72)58-24-13(2)87-52(39(80)29(24)70)95-47-20(9-63)90-55(41(82)34(47)75)97-49-22(11-65)92-56(43(84)36(49)77)98-48-21(10-64)91-54(42(83)35(48)76)96-45-18(7-61)88-50(85)37(78)32(45)73/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CEVDATOXBXMRCL-XJDNPOKKSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Aminocyclitol glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024629 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 102453871 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
