Showing NP-Card for Demethyl-balhimycin (NP0023064)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:11:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Demethyl-balhimycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Demethyl-balhimycin is found in Amycolatopsis. Based on a literature review very few articles have been published on (1S,2R,18R,19R,25R,28R,40R)-19-{[(2R)-2-amino-1-hydroxy-4-methylpentylidene]amino}-2-{[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-5,15-dichloro-18,20,23,26,32,35,37,42,44-nonahydroxy-22-[(C-hydroxycarbonimidoyl)methyl]-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023064 (Demethyl-balhimycin)
Mrv1652307042108133D
171180 0 0 0 0 999 V2000
13.5392 -2.9401 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7334 -2.6591 -1.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4222 -3.9677 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4886 -1.8655 -1.5196 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5247 -2.5534 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1929 -2.7617 0.6782 N 0 0 1 0 0 0 0 0 0 0 0 0
9.2558 -1.8223 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6534 -1.5245 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6611 -1.4275 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3796 -0.6819 0.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3523 -1.2674 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -0.9711 2.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 -2.0738 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 -2.4337 0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3425 -3.2155 -0.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8050 -4.4145 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 -5.4027 -0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -4.5875 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 -1.4218 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -0.3683 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -1.3045 -0.9435 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -0.8257 -0.4558 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4761 -1.5293 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1024 -2.6594 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5442 -1.2300 1.6103 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -1.3040 1.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7400 -0.2348 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 0.9021 1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 -0.3873 0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 -0.4396 0.2187 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9012 -1.3847 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5571 -1.2122 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7817 -2.4133 -0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6863 -3.2100 0.7257 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9439 -3.2250 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9663 -2.6258 1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9947 -3.9247 2.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 -4.6336 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4407 -5.3314 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 -6.6646 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3458 -7.3824 -1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0839 -7.2741 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 -6.5638 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 -7.1799 0.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 -5.2263 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 -4.4930 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4942 -3.2566 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5662 -2.6676 1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1740 -3.3542 2.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 -4.5694 3.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -5.1463 2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 -6.4131 2.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9639 0.9210 -0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0324 0.7963 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2465 1.1584 -0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8755 2.2089 -1.3749 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3866 2.3037 -1.1744 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0449 1.3955 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8158 3.6656 -1.3311 N 0 0 1 0 0 0 0 0 0 0 0 0
-10.6690 1.7846 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2683 2.4486 1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1767 0.3964 0.4914 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8673 0.3382 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1033 0.0744 -0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8525 1.8863 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 1.5856 -1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 2.2623 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 3.2203 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 3.5566 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 4.8863 1.0534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 2.8867 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 3.7244 -1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 2.8460 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 1.4679 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 0.6984 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 1.3964 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 2.7543 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 3.4770 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 4.9038 -0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8431 5.6177 -1.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6137 6.5558 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 7.5910 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2931 7.3127 1.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6145 8.5061 1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 8.2376 -0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4692 9.2721 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 7.3215 -1.8791 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9629 6.8491 -1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 6.2006 -2.3378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9681 6.7761 -3.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 3.6538 0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 3.0235 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 2.9259 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2271 2.2461 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6617 1.6906 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8791 1.8230 2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 2.5079 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 2.5931 3.8840 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8517 0.7208 1.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5922 0.7799 2.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2265 -3.9084 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6315 -3.0732 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5173 -2.1147 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3671 -2.0326 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3123 -4.2346 -3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3039 -4.8004 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5914 -3.8662 -3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9684 -1.7315 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8176 -0.8952 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2827 -3.5840 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3604 -1.8715 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7227 -3.4282 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1511 -1.6790 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1140 -0.6091 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8465 -2.5896 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 -3.2655 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 -2.6857 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7458 -3.6317 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2293 -5.1077 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6375 -6.4050 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 -1.6161 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 -1.2684 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 -0.8284 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 -0.8913 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -0.5189 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6253 -0.7593 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6088 -2.6632 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 -2.8768 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5499 -3.5875 3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4145 -4.8894 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9778 -7.8405 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9841 -8.3443 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 -8.1331 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 -2.8190 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 -2.9132 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 -5.0824 4.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 -6.8264 3.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4692 1.2037 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1191 1.5592 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6968 1.9065 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4205 3.1926 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9526 0.3488 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5732 1.4950 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1095 1.6925 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0036 4.3018 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2193 3.7874 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0021 -0.3024 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2495 1.2234 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3292 -0.5523 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7576 0.3281 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 0.9250 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5255 1.8857 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7099 3.3820 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 0.9382 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 0.8487 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5299 4.8498 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 8.4136 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1439 7.1318 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 6.4765 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 9.0111 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 8.7227 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 10.1257 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 7.8918 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7418 7.3650 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 5.4521 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6266 6.0466 -3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8158 3.3525 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 2.3268 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0141 1.5064 3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5986 0.8952 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5827 -0.0830 2.7349 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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
16 17 1 0 0 0 0
16 18 2 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 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 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
30 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 1 0 0 0
57 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
53 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
82 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
77 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
95 99 1 0 0 0 0
99100 1 0 0 0 0
99 10 1 0 0 0 0
75 22 1 0 0 0 0
89 80 1 0 0 0 0
97 92 1 0 0 0 0
48 26 1 0 0 0 0
64 55 1 0 0 0 0
71 65 1 0 0 0 0
78 73 2 0 0 0 0
45 38 1 0 0 0 0
51 46 1 0 0 0 0
1101 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
2104 1 6 0 0 0
3105 1 0 0 0 0
3106 1 0 0 0 0
3107 1 0 0 0 0
4108 1 0 0 0 0
4109 1 0 0 0 0
5110 1 6 0 0 0
6111 1 0 0 0 0
6112 1 0 0 0 0
9113 1 0 0 0 0
10114 1 6 0 0 0
13115 1 0 0 0 0
14116 1 1 0 0 0
15117 1 0 0 0 0
15118 1 0 0 0 0
17119 1 0 0 0 0
17120 1 0 0 0 0
21121 1 0 0 0 0
22122 1 6 0 0 0
25123 1 0 0 0 0
26124 1 1 0 0 0
29125 1 0 0 0 0
30126 1 1 0 0 0
33127 1 0 0 0 0
34128 1 1 0 0 0
37129 1 0 0 0 0
39130 1 0 0 0 0
41131 1 0 0 0 0
42132 1 0 0 0 0
44133 1 0 0 0 0
47134 1 0 0 0 0
49135 1 0 0 0 0
50136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 1 0 0 0
55139 1 1 0 0 0
56140 1 0 0 0 0
56141 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
62147 1 1 0 0 0
63148 1 0 0 0 0
63149 1 0 0 0 0
63150 1 0 0 0 0
66151 1 0 0 0 0
67152 1 0 0 0 0
71153 1 0 0 0 0
74154 1 0 0 0 0
76155 1 0 0 0 0
80156 1 6 0 0 0
82157 1 1 0 0 0
83158 1 0 0 0 0
83159 1 0 0 0 0
84160 1 0 0 0 0
85161 1 1 0 0 0
86162 1 0 0 0 0
87163 1 6 0 0 0
88164 1 0 0 0 0
89165 1 6 0 0 0
90166 1 0 0 0 0
93167 1 0 0 0 0
94168 1 0 0 0 0
96169 1 0 0 0 0
99170 1 6 0 0 0
100171 1 0 0 0 0
M END
3D MOL for NP0023064 (Demethyl-balhimycin)
RDKit 3D
171180 0 0 0 0 0 0 0 0999 V2000
13.5392 -2.9401 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7334 -2.6591 -1.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4222 -3.9677 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4886 -1.8655 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5247 -2.5534 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1929 -2.7617 0.6782 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2558 -1.8223 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6534 -1.5245 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6611 -1.4275 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3796 -0.6819 0.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3523 -1.2674 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -0.9711 2.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 -2.0738 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 -2.4337 0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3425 -3.2155 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -4.4145 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 -5.4027 -0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -4.5875 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 -1.4218 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -0.3683 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -1.3045 -0.9435 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -0.8257 -0.4558 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4761 -1.5293 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1024 -2.6594 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5442 -1.2300 1.6103 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -1.3040 1.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7400 -0.2348 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 0.9021 1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2205 9.0111 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
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45 38 1 0
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1101 1 0
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6112 1 0
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21121 1 0
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30126 1 1
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89165 1 6
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93167 1 0
94168 1 0
96169 1 0
99170 1 6
100171 1 0
M END
3D SDF for NP0023064 (Demethyl-balhimycin)
Mrv1652307042108133D
171180 0 0 0 0 999 V2000
13.5392 -2.9401 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7334 -2.6591 -1.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4222 -3.9677 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4886 -1.8655 -1.5196 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5247 -2.5534 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1929 -2.7617 0.6782 N 0 0 1 0 0 0 0 0 0 0 0 0
9.2558 -1.8223 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6534 -1.5245 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6611 -1.4275 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3796 -0.6819 0.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3523 -1.2674 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -0.9711 2.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 -2.0738 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 -2.4337 0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3425 -3.2155 -0.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8050 -4.4145 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 -5.4027 -0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -4.5875 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 -1.4218 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -0.3683 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -1.3045 -0.9435 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -0.8257 -0.4558 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4761 -1.5293 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1024 -2.6594 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1599 -5.2263 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 -4.4930 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4942 -3.2566 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0753 3.7244 -1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 2.8460 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 1.4679 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 0.6984 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 1.3964 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 2.7543 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 3.4770 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 4.9038 -0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8431 5.6177 -1.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6137 6.5558 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 7.5910 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2931 7.3127 1.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6145 8.5061 1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 8.2376 -0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4692 9.2721 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 7.3215 -1.8791 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9629 6.8491 -1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 6.2006 -2.3378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9681 6.7761 -3.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 3.6538 0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 3.0235 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 2.9259 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2271 2.2461 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6617 1.6906 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8791 1.8230 2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 2.5079 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 2.5931 3.8840 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8517 0.7208 1.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5922 0.7799 2.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2265 -3.9084 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6315 -3.0732 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5173 -2.1147 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3671 -2.0326 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3123 -4.2346 -3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3039 -4.8004 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5914 -3.8662 -3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9684 -1.7315 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8176 -0.8952 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2827 -3.5840 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3604 -1.8715 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7227 -3.4282 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1511 -1.6790 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1140 -0.6091 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8465 -2.5896 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 -3.2655 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 -2.6857 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7458 -3.6317 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2293 -5.1077 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6375 -6.4050 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 -1.6161 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 -1.2684 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 -0.8284 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 -0.8913 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -0.5189 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6253 -0.7593 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6088 -2.6632 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 -2.8768 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5499 -3.5875 3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4145 -4.8894 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9778 -7.8405 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9841 -8.3443 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 -8.1331 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 -2.8190 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 -2.9132 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 -5.0824 4.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 -6.8264 3.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4692 1.2037 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1191 1.5592 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6968 1.9065 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4205 3.1926 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9526 0.3488 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5732 1.4950 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1095 1.6925 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0036 4.3018 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2193 3.7874 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0021 -0.3024 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2495 1.2234 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3292 -0.5523 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7576 0.3281 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 0.9250 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5255 1.8857 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7099 3.3820 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 0.9382 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 0.8487 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5299 4.8498 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 8.4136 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1439 7.1318 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 6.4765 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 9.0111 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 8.7227 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 10.1257 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 7.8918 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7418 7.3650 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 5.4521 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6266 6.0466 -3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8158 3.3525 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 2.3268 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0141 1.5064 3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5986 0.8952 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5827 -0.0830 2.7349 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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
16 17 1 0 0 0 0
16 18 2 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 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 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
30 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 1 0 0 0
57 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
53 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
82 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
77 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
95 99 1 0 0 0 0
99100 1 0 0 0 0
99 10 1 0 0 0 0
75 22 1 0 0 0 0
89 80 1 0 0 0 0
97 92 1 0 0 0 0
48 26 1 0 0 0 0
64 55 1 0 0 0 0
71 65 1 0 0 0 0
78 73 2 0 0 0 0
45 38 1 0 0 0 0
51 46 1 0 0 0 0
1101 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
2104 1 6 0 0 0
3105 1 0 0 0 0
3106 1 0 0 0 0
3107 1 0 0 0 0
4108 1 0 0 0 0
4109 1 0 0 0 0
5110 1 6 0 0 0
6111 1 0 0 0 0
6112 1 0 0 0 0
9113 1 0 0 0 0
10114 1 6 0 0 0
13115 1 0 0 0 0
14116 1 1 0 0 0
15117 1 0 0 0 0
15118 1 0 0 0 0
17119 1 0 0 0 0
17120 1 0 0 0 0
21121 1 0 0 0 0
22122 1 6 0 0 0
25123 1 0 0 0 0
26124 1 1 0 0 0
29125 1 0 0 0 0
30126 1 1 0 0 0
33127 1 0 0 0 0
34128 1 1 0 0 0
37129 1 0 0 0 0
39130 1 0 0 0 0
41131 1 0 0 0 0
42132 1 0 0 0 0
44133 1 0 0 0 0
47134 1 0 0 0 0
49135 1 0 0 0 0
50136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 1 0 0 0
55139 1 1 0 0 0
56140 1 0 0 0 0
56141 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
62147 1 1 0 0 0
63148 1 0 0 0 0
63149 1 0 0 0 0
63150 1 0 0 0 0
66151 1 0 0 0 0
67152 1 0 0 0 0
71153 1 0 0 0 0
74154 1 0 0 0 0
76155 1 0 0 0 0
80156 1 6 0 0 0
82157 1 1 0 0 0
83158 1 0 0 0 0
83159 1 0 0 0 0
84160 1 0 0 0 0
85161 1 1 0 0 0
86162 1 0 0 0 0
87163 1 6 0 0 0
88164 1 0 0 0 0
89165 1 6 0 0 0
90166 1 0 0 0 0
93167 1 0 0 0 0
94168 1 0 0 0 0
96169 1 0 0 0 0
99170 1 6 0 0 0
100171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023064
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@]2([H])O[C@]([H])(C(=O)[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])=C5O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C65H71Cl2N9O24/c1-22(2)11-33(68)57(87)75-48-50(82)25-6-9-37(31(66)13-25)96-39-15-27-16-40(55(39)100-64-53(85)52(84)51(83)41(21-77)98-64)97-38-10-7-26(14-32(38)67)54(99-43-20-65(4,70)56(86)23(3)95-43)49-62(92)74-47(63(93)94)30-17-28(78)18-36(80)44(30)29-12-24(5-8-35(29)79)45(59(89)76-49)73-60(90)46(27)72-58(88)34(19-42(69)81)71-61(48)91/h5-10,12-18,22-23,33-34,41,43,45-54,64,77-80,82-85H,11,19-21,68,70H2,1-4H3,(H2,69,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t23-,33+,34+,41+,43-,45+,46+,47+,48+,49-,50+,51+,52-,53+,54+,64-,65-/m0/s1
> <INCHI_KEY>
KEOVUUXSWGRLCU-UPNLJBPRSA-N
> <FORMULA>
C65H71Cl2N9O24
> <MOLECULAR_WEIGHT>
1433.22
> <EXACT_MASS>
1431.3988996
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
142.36104790346383
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,18R,19R,22R,25R,28R,40R)-2-{[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-19-[(2R)-2-amino-4-methylpentanamido]-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
1.51
> <JCHEM_LOGP>
-3.523976009592878
> <ALOGPS_LOGS>
-3.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.736363972106517
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.987615424760666
> <JCHEM_PKA_STRONGEST_BASIC>
8.257062292311513
> <JCHEM_POLAR_SURFACE_AREA>
541.3200000000002
> <JCHEM_REFRACTIVITY>
341.14229999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18R,19R,22R,25R,28R,40R)-2-{[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-19-[(2R)-2-amino-4-methylpentanamido]-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023064 (Demethyl-balhimycin)
RDKit 3D
171180 0 0 0 0 0 0 0 0999 V2000
13.5392 -2.9401 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7334 -2.6591 -1.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4222 -3.9677 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4886 -1.8655 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5247 -2.5534 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1929 -2.7617 0.6782 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2558 -1.8223 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6534 -1.5245 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6611 -1.4275 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3796 -0.6819 0.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3523 -1.2674 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -0.9711 2.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 -2.0738 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 -2.4337 0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3425 -3.2155 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -4.4145 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 -5.4027 -0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -4.5875 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 -1.4218 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -0.3683 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -1.3045 -0.9435 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -0.8257 -0.4558 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4761 -1.5293 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1024 -2.6594 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5442 -1.2300 1.6103 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -1.3040 1.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7400 -0.2348 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 0.9021 1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 -0.3873 0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 -0.4396 0.2187 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9012 -1.3847 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5571 -1.2122 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7817 -2.4133 -0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6863 -3.2100 0.7257 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9439 -3.2250 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9663 -2.6258 1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9947 -3.9247 2.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 -4.6336 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4407 -5.3314 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 -6.6646 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3458 -7.3824 -1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0839 -7.2741 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 -6.5638 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 -7.1799 0.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 -5.2263 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 -4.4930 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4942 -3.2566 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5662 -2.6676 1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1740 -3.3542 2.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 -4.5694 3.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -5.1463 2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 -6.4131 2.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9639 0.9210 -0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0324 0.7963 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2465 1.1584 -0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8755 2.2089 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3866 2.3037 -1.1744 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0449 1.3955 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8158 3.6656 -1.3311 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6690 1.7846 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2683 2.4486 1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1767 0.3964 0.4914 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8673 0.3382 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1033 0.0744 -0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8525 1.8863 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 1.5856 -1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 2.2623 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 3.2203 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 3.5566 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 4.8863 1.0534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 2.8867 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 3.7244 -1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 2.8460 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 1.4679 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 0.6984 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 1.3964 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 2.7543 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 3.4770 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 4.9038 -0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8431 5.6177 -1.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6137 6.5558 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 7.5910 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2931 7.3127 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6145 8.5061 1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 8.2376 -0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4692 9.2721 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 7.3215 -1.8791 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9629 6.8491 -1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023064 (Demethyl-balhimycin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 13.539 -2.940 -0.548 0.00 0.00 C+0 HETATM 2 C UNK 0 12.733 -2.659 -1.786 0.00 0.00 C+0 HETATM 3 C UNK 0 12.422 -3.968 -2.501 0.00 0.00 C+0 HETATM 4 C UNK 0 11.489 -1.865 -1.520 0.00 0.00 C+0 HETATM 5 C UNK 0 10.525 -2.553 -0.569 0.00 0.00 C+0 HETATM 6 N UNK 0 11.193 -2.762 0.678 0.00 0.00 N+0 HETATM 7 C UNK 0 9.256 -1.822 -0.461 0.00 0.00 C+0 HETATM 8 O UNK 0 8.653 -1.525 -1.522 0.00 0.00 O+0 HETATM 9 N UNK 0 8.661 -1.428 0.766 0.00 0.00 N+0 HETATM 10 C UNK 0 7.380 -0.682 0.753 0.00 0.00 C+0 HETATM 11 C UNK 0 6.352 -1.267 1.568 0.00 0.00 C+0 HETATM 12 O UNK 0 6.491 -0.971 2.853 0.00 0.00 O+0 HETATM 13 N UNK 0 5.236 -2.074 1.347 0.00 0.00 N+0 HETATM 14 C UNK 0 4.454 -2.434 0.210 0.00 0.00 C+0 HETATM 15 C UNK 0 5.343 -3.216 -0.735 0.00 0.00 C+0 HETATM 16 C UNK 0 5.805 -4.415 -0.002 0.00 0.00 C+0 HETATM 17 N UNK 0 6.621 -5.403 -0.644 0.00 0.00 N+0 HETATM 18 O UNK 0 5.492 -4.588 1.190 0.00 0.00 O+0 HETATM 19 C UNK 0 3.632 -1.422 -0.460 0.00 0.00 C+0 HETATM 20 O UNK 0 4.440 -0.368 -0.600 0.00 0.00 O+0 HETATM 21 N UNK 0 2.352 -1.305 -0.944 0.00 0.00 N+0 HETATM 22 C UNK 0 1.081 -0.826 -0.456 0.00 0.00 C+0 HETATM 23 C UNK 0 0.476 -1.529 0.720 0.00 0.00 C+0 HETATM 24 O UNK 0 1.102 -2.659 0.873 0.00 0.00 O+0 HETATM 25 N UNK 0 -0.544 -1.230 1.610 0.00 0.00 N+0 HETATM 26 C UNK 0 -1.961 -1.304 1.679 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.740 -0.235 0.927 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.201 0.902 1.200 0.00 0.00 O+0 HETATM 29 N UNK 0 -3.836 -0.387 0.086 0.00 0.00 N+0 HETATM 30 C UNK 0 -5.300 -0.440 0.219 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.901 -1.385 -0.749 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.557 -1.212 -1.979 0.00 0.00 O+0 HETATM 33 N UNK 0 -6.782 -2.413 -0.440 0.00 0.00 N+0 HETATM 34 C UNK 0 -6.686 -3.210 0.726 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.944 -3.225 1.530 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.966 -2.626 1.155 0.00 0.00 O+0 HETATM 37 O UNK 0 -7.995 -3.925 2.738 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.423 -4.634 0.315 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.441 -5.331 -0.245 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.282 -6.665 -0.559 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.346 -7.382 -1.142 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.084 -7.274 -0.296 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.078 -6.564 0.262 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.864 -7.180 0.526 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.160 -5.226 0.602 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.030 -4.493 1.202 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.494 -3.257 0.855 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.566 -2.668 1.685 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.174 -3.354 2.858 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.662 -4.569 3.228 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.600 -5.146 2.395 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.125 -6.413 2.766 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.964 0.921 -0.192 0.00 0.00 C+0 HETATM 54 O UNK 0 -7.032 0.796 -1.032 0.00 0.00 O+0 HETATM 55 C UNK 0 -8.246 1.158 -0.494 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.876 2.209 -1.375 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.387 2.304 -1.174 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.045 1.395 -2.193 0.00 0.00 C+0 HETATM 59 N UNK 0 -10.816 3.666 -1.331 0.00 0.00 N+0 HETATM 60 C UNK 0 -10.669 1.785 0.196 0.00 0.00 C+0 HETATM 61 O UNK 0 -11.268 2.449 1.031 0.00 0.00 O+0 HETATM 62 C UNK 0 -10.177 0.396 0.491 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.867 0.338 1.950 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.103 0.074 -0.339 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.853 1.886 -0.647 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.125 1.586 -1.781 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.899 2.262 -2.070 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.422 3.220 -1.234 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.106 3.557 -0.160 0.00 0.00 C+0 HETATM 70 Cl UNK 0 -2.804 4.886 1.053 0.00 0.00 Cl+0 HETATM 71 C UNK 0 -4.348 2.887 0.161 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.075 3.724 -1.662 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.059 2.846 -1.053 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.024 1.468 -1.067 0.00 0.00 C+0 HETATM 75 C UNK 0 0.949 0.698 -0.407 0.00 0.00 C+0 HETATM 76 C UNK 0 1.933 1.396 0.297 0.00 0.00 C+0 HETATM 77 C UNK 0 1.911 2.754 0.288 0.00 0.00 C+0 HETATM 78 C UNK 0 0.938 3.477 -0.370 0.00 0.00 C+0 HETATM 79 O UNK 0 0.976 4.904 -0.347 0.00 0.00 O+0 HETATM 80 C UNK 0 1.843 5.618 -1.170 0.00 0.00 C+0 HETATM 81 O UNK 0 2.614 6.556 -0.560 0.00 0.00 O+0 HETATM 82 C UNK 0 1.890 7.591 -0.036 0.00 0.00 C+0 HETATM 83 C UNK 0 1.293 7.313 1.334 0.00 0.00 C+0 HETATM 84 O UNK 0 0.615 8.506 1.679 0.00 0.00 O+0 HETATM 85 C UNK 0 0.903 8.238 -0.946 0.00 0.00 C+0 HETATM 86 O UNK 0 1.469 9.272 -1.699 0.00 0.00 O+0 HETATM 87 C UNK 0 0.172 7.322 -1.879 0.00 0.00 C+0 HETATM 88 O UNK 0 -0.963 6.849 -1.248 0.00 0.00 O+0 HETATM 89 C UNK 0 1.069 6.201 -2.338 0.00 0.00 C+0 HETATM 90 O UNK 0 1.968 6.776 -3.269 0.00 0.00 O+0 HETATM 91 O UNK 0 2.895 3.654 0.928 0.00 0.00 O+0 HETATM 92 C UNK 0 4.199 3.023 1.062 0.00 0.00 C+0 HETATM 93 C UNK 0 4.959 2.926 -0.043 0.00 0.00 C+0 HETATM 94 C UNK 0 6.227 2.246 -0.029 0.00 0.00 C+0 HETATM 95 C UNK 0 6.662 1.691 1.150 0.00 0.00 C+0 HETATM 96 C UNK 0 5.879 1.823 2.277 0.00 0.00 C+0 HETATM 97 C UNK 0 4.619 2.508 2.228 0.00 0.00 C+0 HETATM 98 Cl UNK 0 3.866 2.593 3.884 0.00 0.00 Cl+0 HETATM 99 C UNK 0 7.852 0.721 1.134 0.00 0.00 C+0 HETATM 100 O UNK 0 8.592 0.780 2.269 0.00 0.00 O+0 HETATM 101 H UNK 0 13.226 -3.908 -0.078 0.00 0.00 H+0 HETATM 102 H UNK 0 14.632 -3.073 -0.793 0.00 0.00 H+0 HETATM 103 H UNK 0 13.517 -2.115 0.197 0.00 0.00 H+0 HETATM 104 H UNK 0 13.367 -2.033 -2.456 0.00 0.00 H+0 HETATM 105 H UNK 0 13.312 -4.235 -3.135 0.00 0.00 H+0 HETATM 106 H UNK 0 12.304 -4.800 -1.779 0.00 0.00 H+0 HETATM 107 H UNK 0 11.591 -3.866 -3.218 0.00 0.00 H+0 HETATM 108 H UNK 0 10.968 -1.732 -2.487 0.00 0.00 H+0 HETATM 109 H UNK 0 11.818 -0.895 -1.077 0.00 0.00 H+0 HETATM 110 H UNK 0 10.283 -3.584 -0.966 0.00 0.00 H+0 HETATM 111 H UNK 0 11.360 -1.871 1.210 0.00 0.00 H+0 HETATM 112 H UNK 0 10.723 -3.428 1.327 0.00 0.00 H+0 HETATM 113 H UNK 0 9.151 -1.679 1.648 0.00 0.00 H+0 HETATM 114 H UNK 0 7.114 -0.609 -0.337 0.00 0.00 H+0 HETATM 115 H UNK 0 4.846 -2.590 2.262 0.00 0.00 H+0 HETATM 116 H UNK 0 3.717 -3.265 0.515 0.00 0.00 H+0 HETATM 117 H UNK 0 6.233 -2.686 -1.051 0.00 0.00 H+0 HETATM 118 H UNK 0 4.746 -3.632 -1.602 0.00 0.00 H+0 HETATM 119 H UNK 0 7.229 -5.108 -1.441 0.00 0.00 H+0 HETATM 120 H UNK 0 6.638 -6.405 -0.357 0.00 0.00 H+0 HETATM 121 H UNK 0 2.277 -1.616 -2.001 0.00 0.00 H+0 HETATM 122 H UNK 0 0.505 -1.268 -1.364 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.142 -0.828 2.583 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.139 -0.891 2.788 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.603 -0.519 -0.970 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.625 -0.759 1.211 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.609 -2.663 -1.087 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.884 -2.877 1.423 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.550 -3.587 3.516 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.415 -4.889 -0.471 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.978 -7.840 -0.504 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.984 -8.344 -0.557 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.623 -8.133 0.356 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.726 -2.819 -0.162 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.419 -2.913 3.545 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.338 -5.082 4.146 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.801 -6.826 3.596 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.469 1.204 0.740 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.119 1.559 0.560 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.697 1.907 -2.427 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.421 3.193 -1.128 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.953 0.349 -1.864 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.573 1.495 -3.174 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.110 1.692 -2.268 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.004 4.302 -1.230 0.00 0.00 H+0 HETATM 146 H UNK 0 -11.219 3.787 -2.287 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.002 -0.302 0.260 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.249 1.223 2.505 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.329 -0.552 2.467 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.758 0.328 2.088 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.264 0.925 -2.667 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.526 1.886 -3.062 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.710 3.382 1.087 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.820 0.938 -1.717 0.00 0.00 H+0 HETATM 155 H UNK 0 2.677 0.849 1.006 0.00 0.00 H+0 HETATM 156 H UNK 0 2.530 4.850 -1.652 0.00 0.00 H+0 HETATM 157 H UNK 0 2.682 8.414 0.144 0.00 0.00 H+0 HETATM 158 H UNK 0 2.144 7.132 2.017 0.00 0.00 H+0 HETATM 159 H UNK 0 0.600 6.476 1.248 0.00 0.00 H+0 HETATM 160 H UNK 0 1.220 9.011 2.270 0.00 0.00 H+0 HETATM 161 H UNK 0 0.120 8.723 -0.303 0.00 0.00 H+0 HETATM 162 H UNK 0 1.440 10.126 -1.157 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.128 7.892 -2.786 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.742 7.365 -1.576 0.00 0.00 H+0 HETATM 165 H UNK 0 0.515 5.452 -2.923 0.00 0.00 H+0 HETATM 166 H UNK 0 2.627 6.047 -3.490 0.00 0.00 H+0 HETATM 167 H UNK 0 4.816 3.353 -1.084 0.00 0.00 H+0 HETATM 168 H UNK 0 6.651 2.327 -1.063 0.00 0.00 H+0 HETATM 169 H UNK 0 6.014 1.506 3.337 0.00 0.00 H+0 HETATM 170 H UNK 0 8.599 0.895 0.329 0.00 0.00 H+0 HETATM 171 H UNK 0 8.583 -0.083 2.735 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 1 3 4 104 CONECT 3 2 105 106 107 CONECT 4 2 5 108 109 CONECT 5 4 6 7 110 CONECT 6 5 111 112 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 113 CONECT 10 9 11 99 114 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 115 CONECT 14 13 15 19 116 CONECT 15 14 16 117 118 CONECT 16 15 17 18 CONECT 17 16 119 120 CONECT 18 16 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 121 CONECT 22 21 23 75 122 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 123 CONECT 26 25 27 48 124 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 125 CONECT 30 29 31 53 126 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 127 CONECT 34 33 35 38 128 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 129 CONECT 38 34 39 45 CONECT 39 38 40 130 CONECT 40 39 41 42 CONECT 41 40 131 CONECT 42 40 43 132 CONECT 43 42 44 45 CONECT 44 43 133 CONECT 45 43 46 38 CONECT 46 45 47 51 CONECT 47 46 48 134 CONECT 48 47 49 26 CONECT 49 48 50 135 CONECT 50 49 51 136 CONECT 51 50 52 46 CONECT 52 51 137 CONECT 53 30 54 65 138 CONECT 54 53 55 CONECT 55 54 56 64 139 CONECT 56 55 57 140 141 CONECT 57 56 58 59 60 CONECT 58 57 142 143 144 CONECT 59 57 145 146 CONECT 60 57 61 62 CONECT 61 60 CONECT 62 60 63 64 147 CONECT 63 62 148 149 150 CONECT 64 62 55 CONECT 65 53 66 71 CONECT 66 65 67 151 CONECT 67 66 68 152 CONECT 68 67 69 72 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 65 153 CONECT 72 68 73 CONECT 73 72 74 78 CONECT 74 73 75 154 CONECT 75 74 76 22 CONECT 76 75 77 155 CONECT 77 76 78 91 CONECT 78 77 79 73 CONECT 79 78 80 CONECT 80 79 81 89 156 CONECT 81 80 82 CONECT 82 81 83 85 157 CONECT 83 82 84 158 159 CONECT 84 83 160 CONECT 85 82 86 87 161 CONECT 86 85 162 CONECT 87 85 88 89 163 CONECT 88 87 164 CONECT 89 87 90 80 165 CONECT 90 89 166 CONECT 91 77 92 CONECT 92 91 93 97 CONECT 93 92 94 167 CONECT 94 93 95 168 CONECT 95 94 96 99 CONECT 96 95 97 169 CONECT 97 96 98 92 CONECT 98 97 CONECT 99 95 100 10 170 CONECT 100 99 171 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 3 CONECT 106 3 CONECT 107 3 CONECT 108 4 CONECT 109 4 CONECT 110 5 CONECT 111 6 CONECT 112 6 CONECT 113 9 CONECT 114 10 CONECT 115 13 CONECT 116 14 CONECT 117 15 CONECT 118 15 CONECT 119 17 CONECT 120 17 CONECT 121 21 CONECT 122 22 CONECT 123 25 CONECT 124 26 CONECT 125 29 CONECT 126 30 CONECT 127 33 CONECT 128 34 CONECT 129 37 CONECT 130 39 CONECT 131 41 CONECT 132 42 CONECT 133 44 CONECT 134 47 CONECT 135 49 CONECT 136 50 CONECT 137 52 CONECT 138 53 CONECT 139 55 CONECT 140 56 CONECT 141 56 CONECT 142 58 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 59 CONECT 147 62 CONECT 148 63 CONECT 149 63 CONECT 150 63 CONECT 151 66 CONECT 152 67 CONECT 153 71 CONECT 154 74 CONECT 155 76 CONECT 156 80 CONECT 157 82 CONECT 158 83 CONECT 159 83 CONECT 160 84 CONECT 161 85 CONECT 162 86 CONECT 163 87 CONECT 164 88 CONECT 165 89 CONECT 166 90 CONECT 167 93 CONECT 168 94 CONECT 169 96 CONECT 170 99 CONECT 171 100 MASTER 0 0 0 0 0 0 0 0 171 0 360 0 END SMILES for NP0023064 (Demethyl-balhimycin)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@]2([H])O[C@]([H])(C(=O)[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])=C5O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0023064 (Demethyl-balhimycin)InChI=1S/C65H71Cl2N9O24/c1-22(2)11-33(68)57(87)75-48-50(82)25-6-9-37(31(66)13-25)96-39-15-27-16-40(55(39)100-64-53(85)52(84)51(83)41(21-77)98-64)97-38-10-7-26(14-32(38)67)54(99-43-20-65(4,70)56(86)23(3)95-43)49-62(92)74-47(63(93)94)30-17-28(78)18-36(80)44(30)29-12-24(5-8-35(29)79)45(59(89)76-49)73-60(90)46(27)72-58(88)34(19-42(69)81)71-61(48)91/h5-10,12-18,22-23,33-34,41,43,45-54,64,77-80,82-85H,11,19-21,68,70H2,1-4H3,(H2,69,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t23-,33+,34+,41+,43-,45+,46+,47+,48+,49-,50+,51+,52-,53+,54+,64-,65-/m0/s1 3D Structure for NP0023064 (Demethyl-balhimycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H71Cl2N9O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1433.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1431.39890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,18R,19R,22R,25R,28R,40R)-2-{[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-19-[(2R)-2-amino-4-methylpentanamido]-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,18R,19R,22R,25R,28R,40R)-2-{[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-19-[(2R)-2-amino-4-methylpentanamido]-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H](N)C(=O)N[C@@H]1[C@H](O)C2=CC(Cl)=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@@H](O[C@H]5C[C@](C)(N)C(=O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)C(CC(N)=O)NC1=O)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1[C@@H](NC5=O)C(O)=O)=C3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H71Cl2N9O24/c1-22(2)11-33(68)57(87)75-48-50(82)25-6-9-37(31(66)13-25)96-39-15-27-16-40(55(39)100-64-53(85)52(84)51(83)41(21-77)98-64)97-38-10-7-26(14-32(38)67)54(99-43-20-65(4,70)56(86)23(3)95-43)49-62(92)74-47(63(93)94)30-17-28(78)18-36(80)44(30)29-12-24(5-8-35(29)79)45(59(89)76-49)73-60(90)46(27)72-58(88)34(19-42(69)81)71-61(48)91/h5-10,12-18,22-23,33-34,41,43,45-54,64,77-80,82-85H,11,19-21,68,70H2,1-4H3,(H2,69,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t23-,33+,34?,41+,43-,45+,46+,47+,48+,49-,50+,51+,52-,53+,54+,64-,65-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KEOVUUXSWGRLCU-UPNLJBPRSA-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 | NPA012650 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437776 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16157223 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
