Showing NP-Card for Galacardin B (NP0005753)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:54:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005753 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Galacardin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Galacardin B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Galacardin B is found in Saccharothrix and Saccharothrix sp. SANK 64289. Based on a literature review very few articles have been published on Galacardin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005753 (Galacardin B)
Mrv1652307012118043D
258273 0 0 0 0 999 V2000
4.3912 -0.2516 3.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 0.1877 3.1327 N 0 0 1 0 0 0 0 0 0 0 0 0
5.2695 -0.2626 1.7215 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.5257 1.2197 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2472 1.0557 -0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0005753 (Galacardin B)
RDKit 3D
258273 0 0 0 0 0 0 0 0999 V2000
4.3912 -0.2516 3.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3512 7.6904 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6451 8.1420 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 3.9374 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 3.3977 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 3.6067 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3092 2.2244 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3073 3.2238 -2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 6.4266 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 6.7636 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 6.2808 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 4.5099 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1898 5.0289 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6195 4.4482 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5207 2.7797 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4856 2.8839 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 3.0076 -3.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2713 0.9389 -3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5903 -0.2909 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 -0.5436 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5883 -0.4521 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5451 0.3308 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7895 -0.8318 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1351 -1.4632 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4352 -2.4155 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9585 -0.8170 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6403 -1.2965 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9627 -0.4838 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6648 -3.4350 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8453 -2.0578 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6602 -1.7230 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2368 -1.8974 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9311 0.0810 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5985 -3.0673 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9395 -4.8435 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1564 -4.1909 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2300 -2.7078 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8023 -3.2724 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6586 -2.3676 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3543 -2.7043 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9459 -3.8552 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2451 -0.6325 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0594 -0.4095 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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3120 1 0
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30165 1 0
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141252 1 0
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145256 1 0
146257 1 0
147258 1 0
M END
3D SDF for NP0005753 (Galacardin B)
Mrv1652307012118043D
258273 0 0 0 0 999 V2000
4.3912 -0.2516 3.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 0.1877 3.1327 N 0 0 1 0 0 0 0 0 0 0 0 0
5.2695 -0.2626 1.7215 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1204 0.4047 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5257 1.2197 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 0.3836 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 1.0557 -0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3027 0.0940 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 -1.1419 -0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1432 0.1474 -1.7776 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 0.0234 -1.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0306 1.0699 -2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 1.4664 -3.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4165 2.4042 -4.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 2.9759 -3.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 3.9286 -4.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 2.5973 -2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 3.3454 -1.9210 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 1.6396 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 -0.7355 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 -1.2310 -1.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 -1.1018 0.5937 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 -0.6455 1.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1451 -1.7449 2.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -1.5673 3.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7106 -2.9518 2.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7643 -3.2474 1.2819 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0929 -3.0513 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1498 -2.2165 2.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3301 -3.6558 1.5249 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1006 -3.4947 -1.6472 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7910 -10.6420 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3971 -11.8810 -0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4702 -10.5238 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 -9.2913 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5840 -9.2716 0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 -8.1188 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8571 -6.8380 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2682 -5.7600 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5035 -4.6295 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3519 -4.5743 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9417 -5.6303 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 -6.7926 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 -7.7925 -1.6678 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1883 -2.9532 0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3468 -3.3777 0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2774 -3.9315 -0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5995 -3.2575 -0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6801 -4.3021 0.2157 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9636 -3.6910 0.2939 N 0 0 2 0 0 0 0 0 0 0 0 0
-13.5577 -5.3192 -0.8757 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5830 -4.7684 -2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1952 -5.9938 -0.6866 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4412 -7.3470 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4208 -5.2737 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7336 -1.5296 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0378 -0.8244 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3728 0.3985 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3956 0.9328 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0970 0.2655 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4195 0.7583 3.5652 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.7637 -0.9622 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6197 2.1600 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1956 1.9350 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5766 0.7324 1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 0.6863 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 1.8510 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0955 3.0418 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4487 3.0987 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0499 4.3644 1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2932 5.1501 2.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5146 4.8296 2.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5272 5.5998 2.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8914 4.9641 2.6712 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8530 5.7920 2.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4603 6.9740 3.0042 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0980 7.8839 2.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0238 7.4022 3.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5586 7.2009 4.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1244 6.6071 2.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3116 7.0153 0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 7.6205 0.3466 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6124 8.9722 -0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5049 9.0509 -1.7061 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9115 10.3589 -2.1394 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.0997 8.7013 -2.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2419 9.7847 -2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 7.5432 -1.2976 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6078 8.0420 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 6.8728 -0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3534 4.3410 1.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1014 4.0569 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 3.8387 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 3.4459 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 3.3074 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 3.5665 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 3.9572 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4426 2.3934 -0.9989 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6282 3.0556 -0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 3.4890 -2.1934 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1941 4.8522 -2.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2730 5.4291 -1.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0316 5.8894 -0.1852 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6733 4.8495 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5865 4.7478 -1.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2536 5.2170 -2.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 3.2354 -1.7877 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6729 2.7844 -2.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3343 2.7916 -2.6184 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1842 1.4367 -2.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5770 -0.3133 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7239 -0.3668 1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9940 -0.5108 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2201 -0.6115 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4601 -0.7628 -0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7034 -0.8430 0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6350 -0.2025 -0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9051 -0.6183 -0.6157 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0852 -1.3964 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4557 -1.4548 0.5179 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4240 -2.3598 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6607 -2.1305 0.6138 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5439 -1.9199 -0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8084 -1.5447 -0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0
19.7921 -2.3527 -0.9062 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5931 -2.0783 -2.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1190 -1.8183 1.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7555 -0.7194 2.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5601 -3.1131 1.8757 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3977 -4.1444 1.5092 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1475 -3.3457 1.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3504 -3.5789 2.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4038 -2.2694 1.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1558 -1.6718 2.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1210 -2.3148 0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1412 -3.0773 0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1496 -0.5637 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8650 -0.4175 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7433 -0.9691 4.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6142 -0.6963 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 0.6360 4.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 1.1991 3.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 -1.3898 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 -0.2201 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 1.2016 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 0.3271 -2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3626 -0.8061 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 1.0313 -4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 2.7195 -5.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 4.2120 -5.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4951 1.4287 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 -2.0060 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3058 -3.8789 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5751 -2.4767 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8349 -3.9719 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 -4.9100 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2225 -5.8072 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9059 -12.2815 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 -11.4356 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 -10.0532 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1479 -5.8422 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 -3.6535 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 -5.5810 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -8.6657 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3793 -3.2006 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0288 -3.9144 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5618 -2.6423 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8619 -2.5613 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4010 -4.7925 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3870 -3.9153 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5993 -4.2352 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3506 -6.0753 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7843 -3.8134 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7173 -6.1643 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5245 -7.4887 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1288 -8.1862 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9696 -7.4342 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8567 -0.9768 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8932 0.8453 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2508 -1.3014 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 -0.2354 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 1.8706 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 4.7333 3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4519 5.6774 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9681 4.9977 3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8698 3.9468 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6350 5.2182 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9917 6.9242 3.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7176 7.8935 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9563 8.4686 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 6.7361 4.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0832 6.8894 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 7.6904 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 9.8083 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6930 9.1997 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1769 8.2397 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4208 10.9259 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3430 10.3205 -3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 8.3567 -3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8117 10.5891 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 6.7948 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 7.3345 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 9.0479 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 8.1420 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 3.9374 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 3.3977 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 3.6067 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 4.1568 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 2.2244 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3073 3.2238 -2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 6.4266 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 6.7636 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 6.2808 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 4.5099 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1898 5.0289 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6195 4.4482 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5207 2.7797 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4856 2.8839 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 3.0076 -3.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2713 0.9389 -3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5903 -0.2909 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 -0.5436 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5883 -0.4521 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5451 0.3308 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7895 -0.8318 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1351 -1.4632 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4352 -2.4155 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9585 -0.8170 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6403 -1.2965 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9627 -0.4838 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6648 -3.4350 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8453 -2.0578 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6602 -1.7230 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2368 -1.8974 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9311 0.0810 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5985 -3.0673 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9395 -4.8435 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1564 -4.1909 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2300 -2.7078 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8023 -3.2724 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6586 -2.3676 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3543 -2.7043 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9459 -3.8552 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2451 -0.6325 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0594 -0.4095 -0.9340 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 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
11 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 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
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 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
54 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 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 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
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
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
97 99 1 0 0 0 0
77100 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
104107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
3120 1 0 0 0 0
120121 2 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
127129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
133136 1 0 0 0 0
136137 1 0 0 0 0
136138 1 0 0 0 0
138139 1 0 0 0 0
138140 1 0 0 0 0
140141 1 0 0 0 0
129142 1 0 0 0 0
142143 1 0 0 0 0
142144 1 0 0 0 0
144145 1 0 0 0 0
123146 1 0 0 0 0
146147 2 0 0 0 0
107 7 1 0 0 0 0
118109 1 0 0 0 0
147120 1 0 0 0 0
19 12 1 0 0 0 0
75 23 1 0 0 0 0
89 80 1 0 0 0 0
99 91 1 0 0 0 0
106101 1 0 0 0 0
144125 1 0 0 0 0
49 27 1 0 0 0 0
64 56 1 0 0 0 0
71 65 1 0 0 0 0
78 73 1 0 0 0 0
140131 1 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1148 1 0 0 0 0
1149 1 0 0 0 0
1150 1 0 0 0 0
2151 1 0 0 0 0
3152 1 1 0 0 0
6153 1 0 0 0 0
7154 1 1 0 0 0
10155 1 0 0 0 0
11156 1 6 0 0 0
13157 1 0 0 0 0
14158 1 0 0 0 0
16159 1 0 0 0 0
19160 1 0 0 0 0
22161 1 0 0 0 0
23162 1 1 0 0 0
26163 1 0 0 0 0
27164 1 6 0 0 0
30165 1 0 0 0 0
31166 1 1 0 0 0
34167 1 0 0 0 0
35168 1 1 0 0 0
38169 1 0 0 0 0
40170 1 0 0 0 0
42171 1 0 0 0 0
43172 1 0 0 0 0
45173 1 0 0 0 0
48174 1 0 0 0 0
50175 1 0 0 0 0
51176 1 0 0 0 0
53177 1 0 0 0 0
54178 1 6 0 0 0
56179 1 6 0 0 0
57180 1 0 0 0 0
57181 1 0 0 0 0
58182 1 1 0 0 0
59183 1 0 0 0 0
59184 1 0 0 0 0
60185 1 6 0 0 0
61186 1 0 0 0 0
62187 1 6 0 0 0
63188 1 0 0 0 0
63189 1 0 0 0 0
63190 1 0 0 0 0
66191 1 0 0 0 0
67192 1 0 0 0 0
71193 1 0 0 0 0
74194 1 0 0 0 0
76195 1 0 0 0 0
80196 1 1 0 0 0
82197 1 6 0 0 0
83198 1 0 0 0 0
83199 1 0 0 0 0
84200 1 0 0 0 0
85201 1 1 0 0 0
86202 1 0 0 0 0
87203 1 6 0 0 0
88204 1 0 0 0 0
89205 1 1 0 0 0
91206 1 1 0 0 0
92207 1 0 0 0 0
92208 1 0 0 0 0
93209 1 6 0 0 0
94210 1 0 0 0 0
94211 1 0 0 0 0
95212 1 6 0 0 0
96213 1 0 0 0 0
97214 1 6 0 0 0
98215 1 0 0 0 0
98216 1 0 0 0 0
98217 1 0 0 0 0
102218 1 0 0 0 0
103219 1 0 0 0 0
105220 1 0 0 0 0
106221 1 0 0 0 0
107222 1 6 0 0 0
109223 1 6 0 0 0
111224 1 6 0 0 0
112225 1 0 0 0 0
112226 1 0 0 0 0
113227 1 0 0 0 0
114228 1 1 0 0 0
115229 1 0 0 0 0
116230 1 1 0 0 0
117231 1 0 0 0 0
118232 1 6 0 0 0
119233 1 0 0 0 0
121234 1 0 0 0 0
122235 1 0 0 0 0
125236 1 1 0 0 0
127237 1 6 0 0 0
128238 1 0 0 0 0
128239 1 0 0 0 0
128240 1 0 0 0 0
129241 1 1 0 0 0
131242 1 1 0 0 0
133243 1 1 0 0 0
134244 1 0 0 0 0
134245 1 0 0 0 0
135246 1 0 0 0 0
136247 1 6 0 0 0
137248 1 0 0 0 0
138249 1 1 0 0 0
139250 1 0 0 0 0
140251 1 6 0 0 0
141252 1 0 0 0 0
142253 1 1 0 0 0
143254 1 0 0 0 0
144255 1 6 0 0 0
145256 1 0 0 0 0
146257 1 0 0 0 0
147258 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005753
> <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])C([H])([H])[H])C4=C([H])C([H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])=C4[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C6([H])[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])=C([H])C3=C5[H])C([H])=C4[H])C2=C([H])C([H])=C(O[H])C(Cl)=C2[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/C95H111Cl2N9O41/c1-31-68(114)47(98)26-58(134-31)143-82-38-11-18-52(46(97)21-38)139-54-23-39-22-53(83(54)147-95-84(75(121)72(118)57(30-109)142-95)144-59-27-48(99)69(115)32(2)135-59)137-41-14-7-35(8-15-41)81(146-94-78(124)74(120)71(117)56(29-108)141-94)66(105-85(126)61(100-4)34-5-12-42(13-6-34)138-92-79(125)76(122)80(33(3)136-92)145-93-77(123)73(119)70(116)55(28-107)140-93)89(130)102-63(37-10-17-50(112)45(96)20-37)86(127)103-64(39)88(129)101-62-36-9-16-49(111)43(19-36)60-44(24-40(110)25-51(60)113)65(91(132)133)104-90(131)67(82)106-87(62)128/h5-25,31-33,47-48,55-59,61-82,84,92-95,100,107-125H,26-30,98-99H2,1-4H3,(H,101,129)(H,102,130)(H,103,127)(H,104,131)(H,105,126)(H,106,128)(H,132,133)/t31-,32+,33+,47+,48+,55+,56-,57-,58+,59+,61+,62-,63+,64-,65+,66-,67-,68-,69-,70+,71-,72-,73-,74-,75+,76-,77+,78+,79+,80-,81+,82-,84-,92-,93-,94+,95-/m0/s1
> <INCHI_KEY>
WXUXPZOUSUWROU-UHFFFAOYSA-N
> <FORMULA>
C95H111Cl2N9O41
> <MOLECULAR_WEIGHT>
2105.86
> <EXACT_MASS>
2103.6254494
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
258
> <JCHEM_AVERAGE_POLARIZABILITY>
209.07930696449944
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,18R,19S,25S,28S,40R)-2-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3S,4R,5R,6S)-3-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[(2R)-2-(4-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2S,3R,4S,5R,6S)-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-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_LOGP>
-8.0288640747315
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
16
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
7.960156464022087
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.977713546901543
> <JCHEM_PKA_STRONGEST_BASIC>
9.935831956822701
> <JCHEM_POLAR_SURFACE_AREA>
789.5600000000005
> <JCHEM_REFRACTIVITY>
490.57259999999957
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,18R,19S,25S,28S,40R)-2-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3S,4R,5R,6S)-3-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[(2R)-2-(4-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2S,3R,4S,5R,6S)-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-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005753 (Galacardin B)
RDKit 3D
258273 0 0 0 0 0 0 0 0999 V2000
4.3912 -0.2516 3.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 0.1877 3.1327 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2695 -0.2626 1.7215 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1204 0.4047 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5257 1.2197 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 0.3836 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 1.0557 -0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3027 0.0940 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 -1.1419 -0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1432 0.1474 -1.7776 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 0.0234 -1.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0306 1.0699 -2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 1.4664 -3.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4165 2.4042 -4.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 2.9759 -3.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 3.9286 -4.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
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146257 1 0
147258 1 0
M END
PDB for NP0005753 (Galacardin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 4.391 -0.252 3.956 0.00 0.00 C+0 HETATM 2 N UNK 0 5.497 0.188 3.133 0.00 0.00 N+0 HETATM 3 C UNK 0 5.269 -0.263 1.722 0.00 0.00 C+0 HETATM 4 C UNK 0 4.120 0.405 1.206 0.00 0.00 C+0 HETATM 5 O UNK 0 3.526 1.220 2.049 0.00 0.00 O+0 HETATM 6 N UNK 0 3.452 0.384 -0.026 0.00 0.00 N+0 HETATM 7 C UNK 0 2.247 1.056 -0.410 0.00 0.00 C+0 HETATM 8 C UNK 0 1.303 0.094 -1.056 0.00 0.00 C+0 HETATM 9 O UNK 0 1.795 -1.142 -0.822 0.00 0.00 O+0 HETATM 10 N UNK 0 0.143 0.147 -1.778 0.00 0.00 N+0 HETATM 11 C UNK 0 -1.254 0.023 -1.716 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.031 1.070 -2.452 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.697 1.466 -3.725 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.417 2.404 -4.432 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.507 2.976 -3.871 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.263 3.929 -4.559 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.876 2.597 -2.578 0.00 0.00 C+0 HETATM 18 Cl UNK 0 -5.298 3.345 -1.921 0.00 0.00 Cl+0 HETATM 19 C UNK 0 -3.122 1.640 -1.882 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.018 -0.736 -0.722 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.146 -1.231 -1.304 0.00 0.00 O+0 HETATM 22 N UNK 0 -1.949 -1.102 0.594 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.476 -0.646 1.871 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.145 -1.745 2.639 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.226 -1.567 3.935 0.00 0.00 O+0 HETATM 26 N UNK 0 -3.711 -2.952 2.213 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.764 -3.247 1.282 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.093 -3.051 1.869 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.150 -2.216 2.842 0.00 0.00 O+0 HETATM 30 N UNK 0 -7.330 -3.656 1.525 0.00 0.00 N+0 HETATM 31 C UNK 0 -8.096 -3.970 0.399 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.449 -4.469 -0.828 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.101 -3.495 -1.647 0.00 0.00 O+0 HETATM 34 N UNK 0 -7.163 -5.784 -1.228 0.00 0.00 N+0 HETATM 35 C UNK 0 -7.762 -7.050 -1.124 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.399 -7.249 -2.484 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.553 -6.286 -3.306 0.00 0.00 O+0 HETATM 38 O UNK 0 -8.861 -8.463 -2.945 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.912 -8.207 -0.743 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.463 -9.461 -0.883 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.791 -10.642 -0.610 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.397 -11.881 -0.768 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.470 -10.524 -0.164 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.891 -9.291 -0.011 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.584 -9.272 0.442 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.579 -8.119 -0.288 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.857 -6.838 -0.036 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.268 -5.760 0.764 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.503 -4.630 0.699 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.352 -4.574 -0.121 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.942 -5.630 -0.893 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.717 -6.793 -0.853 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.248 -7.793 -1.668 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.188 -2.953 0.001 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.347 -3.378 0.629 0.00 0.00 O+0 HETATM 56 C UNK 0 -11.277 -3.932 -0.198 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.600 -3.257 -0.014 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.680 -4.302 0.216 0.00 0.00 C+0 HETATM 59 N UNK 0 -14.964 -3.691 0.294 0.00 0.00 N+0 HETATM 60 C UNK 0 -13.558 -5.319 -0.876 0.00 0.00 C+0 HETATM 61 O UNK 0 -13.583 -4.768 -2.142 0.00 0.00 O+0 HETATM 62 C UNK 0 -12.195 -5.994 -0.687 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.441 -7.347 -0.067 0.00 0.00 C+0 HETATM 64 O UNK 0 -11.421 -5.274 0.219 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.734 -1.530 0.285 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.038 -0.824 -0.667 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.373 0.399 -0.373 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.396 0.933 0.890 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.097 0.266 1.836 0.00 0.00 C+0 HETATM 70 Cl UNK 0 -8.419 0.758 3.565 0.00 0.00 Cl+0 HETATM 71 C UNK 0 -8.764 -0.962 1.542 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.620 2.160 1.163 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.196 1.935 1.407 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.577 0.732 1.610 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.191 0.686 1.829 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.458 1.851 1.843 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.095 3.042 1.619 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.449 3.099 1.413 0.00 0.00 C+0 HETATM 79 O UNK 0 -5.050 4.364 1.222 0.00 0.00 O+0 HETATM 80 C UNK 0 -5.293 5.150 2.382 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.515 4.830 2.897 0.00 0.00 O+0 HETATM 82 C UNK 0 -7.527 5.600 2.373 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.891 4.964 2.671 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.853 5.792 2.123 0.00 0.00 O+0 HETATM 85 C UNK 0 -7.460 6.974 3.004 0.00 0.00 C+0 HETATM 86 O UNK 0 -8.098 7.884 2.163 0.00 0.00 O+0 HETATM 87 C UNK 0 -6.024 7.402 3.150 0.00 0.00 C+0 HETATM 88 O UNK 0 -5.559 7.201 4.448 0.00 0.00 O+0 HETATM 89 C UNK 0 -5.124 6.607 2.211 0.00 0.00 C+0 HETATM 90 O UNK 0 -5.312 7.015 0.887 0.00 0.00 O+0 HETATM 91 C UNK 0 -4.202 7.620 0.347 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.612 8.972 -0.183 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.505 9.051 -1.706 0.00 0.00 C+0 HETATM 94 N UNK 0 -4.912 10.359 -2.139 0.00 0.00 N+0 HETATM 95 C UNK 0 -3.100 8.701 -2.155 0.00 0.00 C+0 HETATM 96 O UNK 0 -2.242 9.785 -2.085 0.00 0.00 O+0 HETATM 97 C UNK 0 -2.631 7.543 -1.298 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.608 8.042 -0.338 0.00 0.00 C+0 HETATM 99 O UNK 0 -3.693 6.873 -0.746 0.00 0.00 O+0 HETATM 100 O UNK 0 -2.353 4.341 1.542 0.00 0.00 O+0 HETATM 101 C UNK 0 -1.101 4.057 0.758 0.00 0.00 C+0 HETATM 102 C UNK 0 -0.050 3.839 1.585 0.00 0.00 C+0 HETATM 103 C UNK 0 1.170 3.446 0.920 0.00 0.00 C+0 HETATM 104 C UNK 0 1.250 3.307 -0.439 0.00 0.00 C+0 HETATM 105 C UNK 0 0.184 3.567 -1.247 0.00 0.00 C+0 HETATM 106 C UNK 0 -1.031 3.957 -0.558 0.00 0.00 C+0 HETATM 107 C UNK 0 2.443 2.393 -0.999 0.00 0.00 C+0 HETATM 108 O UNK 0 3.628 3.056 -0.968 0.00 0.00 O+0 HETATM 109 C UNK 0 4.085 3.489 -2.193 0.00 0.00 C+0 HETATM 110 O UNK 0 4.194 4.852 -2.194 0.00 0.00 O+0 HETATM 111 C UNK 0 5.273 5.429 -1.615 0.00 0.00 C+0 HETATM 112 C UNK 0 5.032 5.889 -0.185 0.00 0.00 C+0 HETATM 113 O UNK 0 4.673 4.849 0.662 0.00 0.00 O+0 HETATM 114 C UNK 0 6.587 4.748 -1.740 0.00 0.00 C+0 HETATM 115 O UNK 0 7.254 5.217 -2.880 0.00 0.00 O+0 HETATM 116 C UNK 0 6.523 3.235 -1.788 0.00 0.00 C+0 HETATM 117 O UNK 0 7.673 2.784 -2.426 0.00 0.00 O+0 HETATM 118 C UNK 0 5.334 2.792 -2.618 0.00 0.00 C+0 HETATM 119 O UNK 0 5.184 1.437 -2.521 0.00 0.00 O+0 HETATM 120 C UNK 0 6.577 -0.313 1.095 0.00 0.00 C+0 HETATM 121 C UNK 0 7.724 -0.367 1.924 0.00 0.00 C+0 HETATM 122 C UNK 0 8.994 -0.511 1.438 0.00 0.00 C+0 HETATM 123 C UNK 0 9.220 -0.612 0.101 0.00 0.00 C+0 HETATM 124 O UNK 0 10.460 -0.763 -0.416 0.00 0.00 O+0 HETATM 125 C UNK 0 11.703 -0.843 0.206 0.00 0.00 C+0 HETATM 126 O UNK 0 12.635 -0.203 -0.530 0.00 0.00 O+0 HETATM 127 C UNK 0 13.905 -0.618 -0.616 0.00 0.00 C+0 HETATM 128 C UNK 0 14.085 -1.396 -1.929 0.00 0.00 C+0 HETATM 129 C UNK 0 14.456 -1.455 0.518 0.00 0.00 C+0 HETATM 130 O UNK 0 15.424 -2.360 0.027 0.00 0.00 O+0 HETATM 131 C UNK 0 16.661 -2.131 0.614 0.00 0.00 C+0 HETATM 132 O UNK 0 17.544 -1.920 -0.454 0.00 0.00 O+0 HETATM 133 C UNK 0 18.808 -1.545 -0.053 0.00 0.00 C+0 HETATM 134 C UNK 0 19.792 -2.353 -0.906 0.00 0.00 C+0 HETATM 135 O UNK 0 19.593 -2.078 -2.269 0.00 0.00 O+0 HETATM 136 C UNK 0 19.119 -1.818 1.383 0.00 0.00 C+0 HETATM 137 O UNK 0 18.756 -0.719 2.156 0.00 0.00 O+0 HETATM 138 C UNK 0 18.560 -3.113 1.876 0.00 0.00 C+0 HETATM 139 O UNK 0 19.398 -4.144 1.509 0.00 0.00 O+0 HETATM 140 C UNK 0 17.148 -3.346 1.377 0.00 0.00 C+0 HETATM 141 O UNK 0 16.350 -3.579 2.494 0.00 0.00 O+0 HETATM 142 C UNK 0 13.404 -2.269 1.208 0.00 0.00 C+0 HETATM 143 O UNK 0 13.156 -1.672 2.464 0.00 0.00 O+0 HETATM 144 C UNK 0 12.121 -2.315 0.394 0.00 0.00 C+0 HETATM 145 O UNK 0 11.141 -3.077 0.967 0.00 0.00 O+0 HETATM 146 C UNK 0 8.150 -0.564 -0.757 0.00 0.00 C+0 HETATM 147 C UNK 0 6.865 -0.418 -0.245 0.00 0.00 C+0 HETATM 148 H UNK 0 4.743 -0.969 4.726 0.00 0.00 H+0 HETATM 149 H UNK 0 3.614 -0.696 3.310 0.00 0.00 H+0 HETATM 150 H UNK 0 3.955 0.636 4.449 0.00 0.00 H+0 HETATM 151 H UNK 0 5.685 1.199 3.176 0.00 0.00 H+0 HETATM 152 H UNK 0 5.016 -1.390 1.917 0.00 0.00 H+0 HETATM 153 H UNK 0 3.866 -0.220 -0.797 0.00 0.00 H+0 HETATM 154 H UNK 0 1.736 1.202 0.638 0.00 0.00 H+0 HETATM 155 H UNK 0 0.419 0.327 -2.871 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.363 -0.806 -2.667 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.841 1.031 -4.221 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.151 2.720 -5.442 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.002 4.212 -5.496 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.495 1.429 -0.898 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.333 -2.006 0.787 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.525 -0.629 2.519 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.306 -3.879 2.658 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.575 -2.477 0.481 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.835 -3.972 2.469 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.705 -4.910 0.684 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.223 -5.807 -1.811 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.638 -7.084 -0.421 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.356 -8.970 -3.675 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.504 -9.611 -1.194 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.906 -12.281 0.040 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.920 -11.436 0.060 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.037 -10.053 0.651 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.148 -5.842 1.476 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.740 -3.654 -0.155 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.057 -5.581 -1.514 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.552 -8.666 -1.935 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.379 -3.201 -1.052 0.00 0.00 H+0 HETATM 179 H UNK 0 -11.029 -3.914 -1.286 0.00 0.00 H+0 HETATM 180 H UNK 0 -12.562 -2.642 0.925 0.00 0.00 H+0 HETATM 181 H UNK 0 -12.862 -2.561 -0.823 0.00 0.00 H+0 HETATM 182 H UNK 0 -13.401 -4.793 1.183 0.00 0.00 H+0 HETATM 183 H UNK 0 -15.387 -3.915 1.245 0.00 0.00 H+0 HETATM 184 H UNK 0 -15.599 -4.235 -0.369 0.00 0.00 H+0 HETATM 185 H UNK 0 -14.351 -6.075 -0.810 0.00 0.00 H+0 HETATM 186 H UNK 0 -13.784 -3.813 -2.145 0.00 0.00 H+0 HETATM 187 H UNK 0 -11.717 -6.164 -1.655 0.00 0.00 H+0 HETATM 188 H UNK 0 -13.524 -7.489 0.090 0.00 0.00 H+0 HETATM 189 H UNK 0 -12.129 -8.186 -0.735 0.00 0.00 H+0 HETATM 190 H UNK 0 -11.970 -7.434 0.941 0.00 0.00 H+0 HETATM 191 H UNK 0 -7.857 -0.977 -1.773 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.893 0.845 -1.301 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.251 -1.301 2.491 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.163 -0.235 1.587 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.340 1.871 2.190 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.557 4.733 3.163 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.452 5.677 1.277 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.968 4.998 3.783 0.00 0.00 H+0 HETATM 199 H UNK 0 -8.870 3.947 2.263 0.00 0.00 H+0 HETATM 200 H UNK 0 -10.635 5.218 1.891 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.992 6.924 3.971 0.00 0.00 H+0 HETATM 202 H UNK 0 -7.718 7.894 1.264 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.956 8.469 2.932 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.702 6.736 4.520 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.083 6.889 2.480 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.351 7.690 1.056 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.064 9.808 0.285 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.693 9.200 0.035 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.177 8.240 -2.088 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.421 10.926 -1.439 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.343 10.320 -3.085 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.144 8.357 -3.204 0.00 0.00 H+0 HETATM 213 H UNK 0 -2.812 10.589 -1.894 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.102 6.795 -1.961 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.366 7.335 0.488 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.811 9.048 0.072 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.645 8.142 -0.914 0.00 0.00 H+0 HETATM 218 H UNK 0 0.066 3.937 2.697 0.00 0.00 H+0 HETATM 219 H UNK 0 1.912 3.398 1.759 0.00 0.00 H+0 HETATM 220 H UNK 0 0.009 3.607 -2.352 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.787 4.157 -1.366 0.00 0.00 H+0 HETATM 222 H UNK 0 2.309 2.224 -2.078 0.00 0.00 H+0 HETATM 223 H UNK 0 3.307 3.224 -2.960 0.00 0.00 H+0 HETATM 224 H UNK 0 5.406 6.427 -2.179 0.00 0.00 H+0 HETATM 225 H UNK 0 4.359 6.764 -0.125 0.00 0.00 H+0 HETATM 226 H UNK 0 6.022 6.281 0.206 0.00 0.00 H+0 HETATM 227 H UNK 0 5.430 4.510 1.194 0.00 0.00 H+0 HETATM 228 H UNK 0 7.190 5.029 -0.829 0.00 0.00 H+0 HETATM 229 H UNK 0 7.620 4.448 -3.371 0.00 0.00 H+0 HETATM 230 H UNK 0 6.521 2.780 -0.780 0.00 0.00 H+0 HETATM 231 H UNK 0 8.486 2.884 -1.867 0.00 0.00 H+0 HETATM 232 H UNK 0 5.589 3.008 -3.699 0.00 0.00 H+0 HETATM 233 H UNK 0 5.271 0.939 -3.363 0.00 0.00 H+0 HETATM 234 H UNK 0 7.590 -0.291 2.983 0.00 0.00 H+0 HETATM 235 H UNK 0 9.807 -0.544 2.134 0.00 0.00 H+0 HETATM 236 H UNK 0 11.588 -0.452 1.264 0.00 0.00 H+0 HETATM 237 H UNK 0 14.545 0.331 -0.685 0.00 0.00 H+0 HETATM 238 H UNK 0 14.790 -0.832 -2.573 0.00 0.00 H+0 HETATM 239 H UNK 0 13.135 -1.463 -2.494 0.00 0.00 H+0 HETATM 240 H UNK 0 14.435 -2.416 -1.723 0.00 0.00 H+0 HETATM 241 H UNK 0 14.959 -0.817 1.268 0.00 0.00 H+0 HETATM 242 H UNK 0 16.640 -1.297 1.336 0.00 0.00 H+0 HETATM 243 H UNK 0 18.963 -0.484 -0.311 0.00 0.00 H+0 HETATM 244 H UNK 0 19.665 -3.435 -0.787 0.00 0.00 H+0 HETATM 245 H UNK 0 20.845 -2.058 -0.699 0.00 0.00 H+0 HETATM 246 H UNK 0 18.660 -1.723 -2.394 0.00 0.00 H+0 HETATM 247 H UNK 0 20.237 -1.897 1.490 0.00 0.00 H+0 HETATM 248 H UNK 0 18.931 0.081 1.594 0.00 0.00 H+0 HETATM 249 H UNK 0 18.599 -3.067 3.005 0.00 0.00 H+0 HETATM 250 H UNK 0 18.939 -4.843 1.024 0.00 0.00 H+0 HETATM 251 H UNK 0 17.156 -4.191 0.669 0.00 0.00 H+0 HETATM 252 H UNK 0 16.230 -2.708 2.958 0.00 0.00 H+0 HETATM 253 H UNK 0 13.802 -3.272 1.432 0.00 0.00 H+0 HETATM 254 H UNK 0 12.659 -2.368 2.982 0.00 0.00 H+0 HETATM 255 H UNK 0 12.354 -2.704 -0.607 0.00 0.00 H+0 HETATM 256 H UNK 0 10.946 -3.855 0.386 0.00 0.00 H+0 HETATM 257 H UNK 0 8.245 -0.633 -1.830 0.00 0.00 H+0 HETATM 258 H UNK 0 6.059 -0.410 -0.934 0.00 0.00 H+0 CONECT 1 2 148 149 150 CONECT 2 1 3 151 CONECT 3 2 4 120 152 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 153 CONECT 7 6 8 107 154 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 155 CONECT 11 10 12 20 156 CONECT 12 11 13 19 CONECT 13 12 14 157 CONECT 14 13 15 158 CONECT 15 14 16 17 CONECT 16 15 159 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 12 160 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 161 CONECT 23 22 24 75 162 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 163 CONECT 27 26 28 49 164 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 165 CONECT 31 30 32 54 166 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 167 CONECT 35 34 36 39 168 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 169 CONECT 39 35 40 46 CONECT 40 39 41 170 CONECT 41 40 42 43 CONECT 42 41 171 CONECT 43 41 44 172 CONECT 44 43 45 46 CONECT 45 44 173 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 174 CONECT 49 48 50 27 CONECT 50 49 51 175 CONECT 51 50 52 176 CONECT 52 51 53 47 CONECT 53 52 177 CONECT 54 31 55 65 178 CONECT 55 54 56 CONECT 56 55 57 64 179 CONECT 57 56 58 180 181 CONECT 58 57 59 60 182 CONECT 59 58 183 184 CONECT 60 58 61 62 185 CONECT 61 60 186 CONECT 62 60 63 64 187 CONECT 63 62 188 189 190 CONECT 64 62 56 CONECT 65 54 66 71 CONECT 66 65 67 191 CONECT 67 66 68 192 CONECT 68 67 69 72 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 65 193 CONECT 72 68 73 CONECT 73 72 74 78 CONECT 74 73 75 194 CONECT 75 74 76 23 CONECT 76 75 77 195 CONECT 77 76 78 100 CONECT 78 77 79 73 CONECT 79 78 80 CONECT 80 79 81 89 196 CONECT 81 80 82 CONECT 82 81 83 85 197 CONECT 83 82 84 198 199 CONECT 84 83 200 CONECT 85 82 86 87 201 CONECT 86 85 202 CONECT 87 85 88 89 203 CONECT 88 87 204 CONECT 89 87 90 80 205 CONECT 90 89 91 CONECT 91 90 92 99 206 CONECT 92 91 93 207 208 CONECT 93 92 94 95 209 CONECT 94 93 210 211 CONECT 95 93 96 97 212 CONECT 96 95 213 CONECT 97 95 98 99 214 CONECT 98 97 215 216 217 CONECT 99 97 91 CONECT 100 77 101 CONECT 101 100 102 106 CONECT 102 101 103 218 CONECT 103 102 104 219 CONECT 104 103 105 107 CONECT 105 104 106 220 CONECT 106 105 101 221 CONECT 107 104 108 7 222 CONECT 108 107 109 CONECT 109 108 110 118 223 CONECT 110 109 111 CONECT 111 110 112 114 224 CONECT 112 111 113 225 226 CONECT 113 112 227 CONECT 114 111 115 116 228 CONECT 115 114 229 CONECT 116 114 117 118 230 CONECT 117 116 231 CONECT 118 116 119 109 232 CONECT 119 118 233 CONECT 120 3 121 147 CONECT 121 120 122 234 CONECT 122 121 123 235 CONECT 123 122 124 146 CONECT 124 123 125 CONECT 125 124 126 144 236 CONECT 126 125 127 CONECT 127 126 128 129 237 CONECT 128 127 238 239 240 CONECT 129 127 130 142 241 CONECT 130 129 131 CONECT 131 130 132 140 242 CONECT 132 131 133 CONECT 133 132 134 136 243 CONECT 134 133 135 244 245 CONECT 135 134 246 CONECT 136 133 137 138 247 CONECT 137 136 248 CONECT 138 136 139 140 249 CONECT 139 138 250 CONECT 140 138 141 131 251 CONECT 141 140 252 CONECT 142 129 143 144 253 CONECT 143 142 254 CONECT 144 142 145 125 255 CONECT 145 144 256 CONECT 146 123 147 257 CONECT 147 146 120 258 CONECT 148 1 CONECT 149 1 CONECT 150 1 CONECT 151 2 CONECT 152 3 CONECT 153 6 CONECT 154 7 CONECT 155 10 CONECT 156 11 CONECT 157 13 CONECT 158 14 CONECT 159 16 CONECT 160 19 CONECT 161 22 CONECT 162 23 CONECT 163 26 CONECT 164 27 CONECT 165 30 CONECT 166 31 CONECT 167 34 CONECT 168 35 CONECT 169 38 CONECT 170 40 CONECT 171 42 CONECT 172 43 CONECT 173 45 CONECT 174 48 CONECT 175 50 CONECT 176 51 CONECT 177 53 CONECT 178 54 CONECT 179 56 CONECT 180 57 CONECT 181 57 CONECT 182 58 CONECT 183 59 CONECT 184 59 CONECT 185 60 CONECT 186 61 CONECT 187 62 CONECT 188 63 CONECT 189 63 CONECT 190 63 CONECT 191 66 CONECT 192 67 CONECT 193 71 CONECT 194 74 CONECT 195 76 CONECT 196 80 CONECT 197 82 CONECT 198 83 CONECT 199 83 CONECT 200 84 CONECT 201 85 CONECT 202 86 CONECT 203 87 CONECT 204 88 CONECT 205 89 CONECT 206 91 CONECT 207 92 CONECT 208 92 CONECT 209 93 CONECT 210 94 CONECT 211 94 CONECT 212 95 CONECT 213 96 CONECT 214 97 CONECT 215 98 CONECT 216 98 CONECT 217 98 CONECT 218 102 CONECT 219 103 CONECT 220 105 CONECT 221 106 CONECT 222 107 CONECT 223 109 CONECT 224 111 CONECT 225 112 CONECT 226 112 CONECT 227 113 CONECT 228 114 CONECT 229 115 CONECT 230 116 CONECT 231 117 CONECT 232 118 CONECT 233 119 CONECT 234 121 CONECT 235 122 CONECT 236 125 CONECT 237 127 CONECT 238 128 CONECT 239 128 CONECT 240 128 CONECT 241 129 CONECT 242 131 CONECT 243 133 CONECT 244 134 CONECT 245 134 CONECT 246 135 CONECT 247 136 CONECT 248 137 CONECT 249 138 CONECT 250 139 CONECT 251 140 CONECT 252 141 CONECT 253 142 CONECT 254 143 CONECT 255 144 CONECT 256 145 CONECT 257 146 CONECT 258 147 MASTER 0 0 0 0 0 0 0 0 258 0 546 0 END SMILES for NP0005753 (Galacardin B)[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])C([H])([H])[H])C4=C([H])C([H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])=C4[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C6([H])[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])=C([H])C3=C5[H])C([H])=C4[H])C2=C([H])C([H])=C(O[H])C(Cl)=C2[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 NP0005753 (Galacardin B)InChI=1S/C95H111Cl2N9O41/c1-31-68(114)47(98)26-58(134-31)143-82-38-11-18-52(46(97)21-38)139-54-23-39-22-53(83(54)147-95-84(75(121)72(118)57(30-109)142-95)144-59-27-48(99)69(115)32(2)135-59)137-41-14-7-35(8-15-41)81(146-94-78(124)74(120)71(117)56(29-108)141-94)66(105-85(126)61(100-4)34-5-12-42(13-6-34)138-92-79(125)76(122)80(33(3)136-92)145-93-77(123)73(119)70(116)55(28-107)140-93)89(130)102-63(37-10-17-50(112)45(96)20-37)86(127)103-64(39)88(129)101-62-36-9-16-49(111)43(19-36)60-44(24-40(110)25-51(60)113)65(91(132)133)104-90(131)67(82)106-87(62)128/h5-25,31-33,47-48,55-59,61-82,84,92-95,100,107-125H,26-30,98-99H2,1-4H3,(H,101,129)(H,102,130)(H,103,127)(H,104,131)(H,105,126)(H,106,128)(H,132,133)/t31-,32+,33+,47+,48+,55+,56-,57-,58+,59+,61+,62-,63+,64-,65+,66-,67-,68-,69-,70+,71-,72-,73-,74-,75+,76-,77+,78+,79+,80-,81+,82-,84-,92-,93-,94+,95-/m0/s1 3D Structure for NP0005753 (Galacardin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C95H111Cl2N9O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2105.8600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2103.62545 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,18R,19S,25S,28S,40R)-2-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3S,4R,5R,6S)-3-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[(2R)-2-(4-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2S,3R,4S,5R,6S)-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-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,18R,19S,25S,28S,40R)-2-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3S,4R,5R,6S)-3-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[(2R)-2-(4-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2S,3R,4S,5R,6S)-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-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC(C(=O)NC1C(OC2OC(CO)C(O)C(O)C2O)C2=CC=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)C(OC5CC(N)C(O)C(C)O5)C5NC(=O)C(NC(=O)C4NC(=O)C(NC1=O)C1=CC(Cl)=C(O)C=C1)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1C(NC5=O)C(O)=O)=C3OC1OC(CO)C(O)C(O)C1OC1CC(N)C(O)C(C)O1)C=C2)C1=CC=C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C95H111Cl2N9O41/c1-31-68(114)47(98)26-58(134-31)143-82-38-11-18-52(46(97)21-38)139-54-23-39-22-53(83(54)147-95-84(75(121)72(118)57(30-109)142-95)144-59-27-48(99)69(115)32(2)135-59)137-41-14-7-35(8-15-41)81(146-94-78(124)74(120)71(117)56(29-108)141-94)66(105-85(126)61(100-4)34-5-12-42(13-6-34)138-92-79(125)76(122)80(33(3)136-92)145-93-77(123)73(119)70(116)55(28-107)140-93)89(130)102-63(37-10-17-50(112)45(96)20-37)86(127)103-64(39)88(129)101-62-36-9-16-49(111)43(19-36)60-44(24-40(110)25-51(60)113)65(91(132)133)104-90(131)67(82)106-87(62)128/h5-25,31-33,47-48,55-59,61-82,84,92-95,100,107-125H,26-30,98-99H2,1-4H3,(H,101,129)(H,102,130)(H,103,127)(H,104,131)(H,105,126)(H,106,128)(H,132,133) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WXUXPZOUSUWROU-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | NPA011285 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017245 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17288099 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16131392 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
