Showing NP-Card for Flesusid B (NP0020789)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:09:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020789 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Flesusid B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Flesusid B is found in Photorhabdus and Photorhabdus laumondii. Based on a literature review very few articles have been published on Flesusid B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020789 (Flesusid B)
Mrv1652307042107533D
181180 0 0 0 0 999 V2000
1.4604 6.0822 -5.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 4.7654 -4.9285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2892 5.1000 -3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.9764 -4.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6238 2.6534 -4.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5325 1.7218 -4.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 0.6452 -4.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 0.4805 -2.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -0.3314 -4.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0009 -0.4300 -6.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6612 -0.8901 -6.7373 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6751 -0.9623 -8.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 -1.4261 -8.8200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 -0.6511 -8.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 -1.6444 -4.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 -2.0190 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -1.2732 -2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -3.3992 -2.3822 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0667 -4.3807 -3.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8344 -3.5097 -1.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 -3.8126 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 -3.9864 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -3.9650 1.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9330 -4.3269 2.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 -5.4945 2.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 -6.2618 2.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 -5.8344 3.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6581 -7.0426 4.3912 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 -7.0969 5.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 -6.0245 6.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 -5.9931 2.6961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4734 -7.0421 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -4.7297 2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 -2.7369 2.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9116 -3.0848 3.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 -2.4463 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 2.0296 -4.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8789 0.8796 -4.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 2.7222 -3.6815 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 2.1129 -3.6182 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0638 2.7816 -4.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2281 4.2273 -4.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0092 4.9760 -5.2811 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 4.8400 -3.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 2.3116 -2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 3.0013 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8290 1.7543 -1.7868 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2870 1.9626 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7534 1.8777 -0.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3065 0.5415 -0.7324 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8165 0.5802 -0.6292 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3944 -0.7620 -1.1129 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8310 -0.6619 -1.0039 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.4827 1.1014 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 0.2329 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 1.1807 1.8763 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6330 0.3103 2.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3525 -0.2090 3.8908 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4164 -1.0901 4.6897 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1057 -1.6061 5.9359 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1386 -2.3935 6.6585 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 -3.3741 7.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 -4.1317 8.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -3.7453 7.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 1.0637 3.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5653 2.1800 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 0.4999 3.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 1.0158 3.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1666 -0.0013 3.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 2.3291 2.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 3.1762 2.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 2.5359 2.5343 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 3.6465 1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4532 3.3766 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 2.2455 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3396 4.3722 0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 4.1019 -0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4953 5.3212 -1.5399 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3882 5.0302 -2.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8525 4.5341 -3.8980 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6482 5.1840 -2.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5639 3.6904 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6795 3.7088 1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5868 3.3091 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 4.9048 1.7274 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1072 5.4804 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 4.7713 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 6.8690 -5.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 6.3871 -5.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 6.0221 -6.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 4.2207 -5.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0724 4.3629 -3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4728 5.1406 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 6.1041 -3.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 3.9386 -5.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 4.5941 -4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 2.6850 -3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 1.8728 -5.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 0.0814 -4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 0.5735 -6.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 -1.1513 -6.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8784 -0.2016 -6.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 -1.9433 -6.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -1.8850 -9.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 -1.3183 -8.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 -2.3318 -4.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 -3.6656 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 -5.3694 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1545 -4.3906 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0539 -3.9424 -4.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 -3.3641 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -4.7966 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -3.6703 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 -5.0034 4.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 -7.9441 3.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 -7.9941 6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 -6.3775 3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -7.0930 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 -8.0350 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -6.7192 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 -4.5058 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 -3.8566 2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 -4.8794 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1349 -1.8509 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 -2.3177 4.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 -3.2487 4.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -4.0352 3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -1.8673 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1047 -1.7336 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7285 -3.3226 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7148 3.6896 -3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 1.0550 -3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 2.2480 -4.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 2.6715 -5.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 5.6279 -4.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 4.8794 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 1.1915 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9438 3.0118 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2892 2.6678 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0300 1.9878 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0623 0.2760 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9344 -0.1962 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2659 1.3446 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1787 0.7982 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9468 -1.5618 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1467 -0.8732 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1682 -1.2387 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2751 -1.0197 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 1.8689 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 -0.4730 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -0.6875 3.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 0.6514 4.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -1.9229 4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -0.4518 4.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 -2.1809 5.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 -0.7151 6.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -5.1492 8.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8693 -3.5937 8.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 -3.8254 6.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 -3.9548 8.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 -0.4436 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 1.3675 4.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 -0.1427 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 0.1802 4.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 -0.9694 3.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4974 1.6518 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1426 4.0508 2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4053 5.3329 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 3.2185 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 5.7466 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9934 6.0590 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 5.0466 -4.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1839 3.6523 -4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5082 2.5725 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 5.6673 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 6.4544 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 5.7980 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 4.8427 3.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 5.1028 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 3.7357 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9861 5.4594 -0.2595 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
6 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 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
23 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
5 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
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42 43 1 0 0 0 0
42 44 2 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
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47 48 1 0 0 0 0
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57 65 1 0 0 0 0
65 66 2 0 0 0 0
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67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
70 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
74 76 1 0 0 0 0
76 77 1 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
79 81 2 0 0 0 0
77 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
73 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 6 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 1 0 0 0
6 98 1 0 0 0 0
9 99 1 6 0 0 0
10100 1 0 0 0 0
10101 1 0 0 0 0
11102 1 0 0 0 0
11103 1 0 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
15106 1 0 0 0 0
18107 1 1 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
20111 1 0 0 0 0
23112 1 6 0 0 0
24113 1 0 0 0 0
27114 1 1 0 0 0
28115 1 0 0 0 0
29116 1 0 0 0 0
31117 1 1 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
34124 1 1 0 0 0
35125 1 0 0 0 0
35126 1 0 0 0 0
35127 1 0 0 0 0
36128 1 0 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 6 0 0 0
41133 1 0 0 0 0
41134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
47137 1 0 0 0 0
48138 1 1 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
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51143 1 0 0 0 0
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63157 1 0 0 0 0
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78171 1 0 0 0 0
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87180 1 0 0 0 0
87181 1 0 0 0 0
M END
3D MOL for NP0020789 (Flesusid B)
RDKit 3D
181180 0 0 0 0 0 0 0 0999 V2000
1.4604 6.0822 -5.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 4.7654 -4.9285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2892 5.1000 -3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.9764 -4.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 2.6534 -4.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5325 1.7218 -4.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 0.6452 -4.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 0.4805 -2.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -0.3314 -4.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0009 -0.4300 -6.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 -0.8901 -6.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 -0.9623 -8.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 -1.4261 -8.8200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 -0.6511 -8.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 -1.6444 -4.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 -2.0190 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -1.2732 -2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -3.3992 -2.3822 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0667 -4.3807 -3.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8344 -3.5097 -1.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 -3.8126 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 -3.9864 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -3.9650 1.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9330 -4.3269 2.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 -5.4945 2.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 -6.2618 2.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 -5.8344 3.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6581 -7.0426 4.3912 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 -7.0969 5.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
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10100 1 0
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87179 1 0
87180 1 0
87181 1 0
M END
3D SDF for NP0020789 (Flesusid B)
Mrv1652307042107533D
181180 0 0 0 0 999 V2000
1.4604 6.0822 -5.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 4.7654 -4.9285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2892 5.1000 -3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.9764 -4.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6238 2.6534 -4.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5325 1.7218 -4.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 0.6452 -4.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 0.4805 -2.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -0.3314 -4.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0009 -0.4300 -6.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6612 -0.8901 -6.7373 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6751 -0.9623 -8.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 -1.4261 -8.8200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 -0.6511 -8.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 -1.6444 -4.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 -2.0190 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -1.2732 -2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -3.3992 -2.3822 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0667 -4.3807 -3.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8344 -3.5097 -1.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 -3.8126 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 -3.9864 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -3.9650 1.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9330 -4.3269 2.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 -5.4945 2.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5482 -5.8344 3.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6581 -7.0426 4.3912 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 -7.0969 5.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7620 -2.7369 2.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9116 -3.0848 3.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 -2.4463 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9608 3.0013 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2870 1.9626 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.1344 0.4999 3.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 1.0158 3.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1666 -0.0013 3.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 2.3291 2.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 3.1762 2.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 2.5359 2.5343 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 3.6465 1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4532 3.3766 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 2.2455 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3396 4.3722 0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 4.1019 -0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4953 5.3212 -1.5399 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3882 5.0302 -2.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8525 4.5341 -3.8980 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6482 5.1840 -2.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5639 3.6904 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6795 3.7088 1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5868 3.3091 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 4.9048 1.7274 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1072 5.4804 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 4.7713 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 6.8690 -5.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 6.3871 -5.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 6.0221 -6.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 4.2207 -5.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0724 4.3629 -3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4728 5.1406 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 6.1041 -3.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 3.9386 -5.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 4.5941 -4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 2.6850 -3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 1.8728 -5.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 0.0814 -4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 0.5735 -6.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 -1.1513 -6.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8784 -0.2016 -6.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 -1.9433 -6.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -1.8850 -9.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 -1.3183 -8.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 -2.3318 -4.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 -3.6656 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 -5.3694 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1545 -4.3906 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0539 -3.9424 -4.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 -3.3641 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -4.7966 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -3.6703 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 -5.0034 4.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 -7.9441 3.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 -7.9941 6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 -6.3775 3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -7.0930 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 -8.0350 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -6.7192 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 -4.5058 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 -3.8566 2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 -4.8794 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1349 -1.8509 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 -2.3177 4.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 -3.2487 4.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -4.0352 3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -1.8673 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1047 -1.7336 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7285 -3.3226 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7148 3.6896 -3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 1.0550 -3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 2.2480 -4.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 2.6715 -5.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 5.6279 -4.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 4.8794 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 1.1915 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9438 3.0118 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2892 2.6678 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0300 1.9878 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0623 0.2760 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9344 -0.1962 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2659 1.3446 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1787 0.7982 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9468 -1.5618 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1467 -0.8732 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1682 -1.2387 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2751 -1.0197 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 1.8689 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 -0.4730 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -0.6875 3.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 0.6514 4.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -1.9229 4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -0.4518 4.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 -2.1809 5.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 -0.7151 6.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -5.1492 8.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8693 -3.5937 8.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 -3.8254 6.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 -3.9548 8.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 -0.4436 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 1.3675 4.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 -0.1427 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 0.1802 4.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 -0.9694 3.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4974 1.6518 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1426 4.0508 2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4053 5.3329 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 3.2185 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 5.7466 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9934 6.0590 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 5.0466 -4.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1839 3.6523 -4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5082 2.5725 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 5.6673 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 6.4544 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 5.7980 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 4.8427 3.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 5.1028 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 3.7357 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9861 5.4594 -0.2595 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
6 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 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
23 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
5 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
48 54 1 0 0 0 0
54 55 2 0 0 0 0
54 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
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 3 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
57 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
70 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
74 76 1 0 0 0 0
76 77 1 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
79 81 2 0 0 0 0
77 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
73 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 6 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 1 0 0 0
6 98 1 0 0 0 0
9 99 1 6 0 0 0
10100 1 0 0 0 0
10101 1 0 0 0 0
11102 1 0 0 0 0
11103 1 0 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
15106 1 0 0 0 0
18107 1 1 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
20111 1 0 0 0 0
23112 1 6 0 0 0
24113 1 0 0 0 0
27114 1 1 0 0 0
28115 1 0 0 0 0
29116 1 0 0 0 0
31117 1 1 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
34124 1 1 0 0 0
35125 1 0 0 0 0
35126 1 0 0 0 0
35127 1 0 0 0 0
36128 1 0 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 6 0 0 0
41133 1 0 0 0 0
41134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
47137 1 0 0 0 0
48138 1 1 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
50141 1 0 0 0 0
50142 1 0 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
52145 1 0 0 0 0
52146 1 0 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
56149 1 0 0 0 0
57150 1 6 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
60155 1 0 0 0 0
60156 1 0 0 0 0
63157 1 0 0 0 0
63158 1 0 0 0 0
64159 1 0 0 0 0
64160 1 0 0 0 0
67161 1 0 0 0 0
68162 1 1 0 0 0
69163 1 0 0 0 0
69164 1 0 0 0 0
69165 1 0 0 0 0
72166 1 0 0 0 0
73167 1 1 0 0 0
76168 1 0 0 0 0
77169 1 6 0 0 0
78170 1 0 0 0 0
78171 1 0 0 0 0
80172 1 0 0 0 0
80173 1 0 0 0 0
84174 1 0 0 0 0
85175 1 6 0 0 0
86176 1 0 0 0 0
86177 1 0 0 0 0
86178 1 0 0 0 0
87179 1 0 0 0 0
87180 1 0 0 0 0
87181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020789
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H94N18O16/c1-24(2)20-33(67-46(80)32(16-17-36(55)73)64-42(76)28(9)63-50(84)40(26(5)6)71-49(83)39(25(3)4)61-23-72)47(81)68-34(21-37(56)74)48(82)66-30(14-11-12-18-54)45(79)65-31(15-13-19-60-53(58)59)44(78)62-29(10)43(77)70-41(27(7)8)51(85)69-35(52(86)87)22-38(57)75/h23-35,39-41H,11-22,54H2,1-10H3,(H2,55,73)(H2,56,74)(H2,57,75)(H,61,72)(H,62,78)(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,80)(H,68,81)(H,69,85)(H,70,77)(H,71,83)(H,86,87)(H4,58,59,60)/t28-,29+,30+,31-,32+,33+,34-,35+,39-,40-,41-/m1/s1
> <INCHI_KEY>
QFGDXNUCNQQQKX-CGOOOKLZSA-N
> <FORMULA>
C53H94N18O16
> <MOLECULAR_WEIGHT>
1239.445
> <EXACT_MASS>
1238.709519019
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
129.81130143461434
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2R)-3-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2R)-2-formamido-3-methylbutanamido]-3-methylbutanamido]propanamido]butanamido]-4-methylpentanamido]propanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]propanamido]-3-methylbutanamido]-3-carbamoylpropanoic acid
> <ALOGPS_LOGP>
-2.20
> <JCHEM_LOGP>
-9.513400401672083
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.686873608193173
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4479802346394104
> <JCHEM_PKA_STRONGEST_BASIC>
10.873771716637853
> <JCHEM_POLAR_SURFACE_AREA>
577.0899999999999
> <JCHEM_REFRACTIVITY>
307.8580000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2R)-3-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2R)-2-formamido-3-methylbutanamido]-3-methylbutanamido]propanamido]butanamido]-4-methylpentanamido]propanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]propanamido]-3-methylbutanamido]-3-carbamoylpropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020789 (Flesusid B)
RDKit 3D
181180 0 0 0 0 0 0 0 0999 V2000
1.4604 6.0822 -5.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 4.7654 -4.9285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2892 5.1000 -3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.9764 -4.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 2.6534 -4.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5325 1.7218 -4.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 0.6452 -4.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 0.4805 -2.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -0.3314 -4.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0009 -0.4300 -6.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 -0.8901 -6.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 -0.9623 -8.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 -1.4261 -8.8200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 -0.6511 -8.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 -1.6444 -4.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 -2.0190 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -1.2732 -2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -3.3992 -2.3822 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0667 -4.3807 -3.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8344 -3.5097 -1.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 -3.8126 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 -3.9864 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -3.9650 1.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9330 -4.3269 2.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 -5.4945 2.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 -6.2618 2.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 -5.8344 3.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6581 -7.0426 4.3912 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 -7.0969 5.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 -6.0245 6.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 -5.9931 2.6961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4734 -7.0421 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -4.7297 2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 -2.7369 2.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9116 -3.0848 3.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 -2.4463 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 2.0296 -4.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8789 0.8796 -4.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 2.7222 -3.6815 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 2.1129 -3.6182 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0638 2.7816 -4.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 4.2273 -4.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0092 4.9760 -5.2811 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 4.8400 -3.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 2.3116 -2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 3.0013 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8290 1.7543 -1.7868 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2870 1.9626 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7534 1.8777 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3065 0.5415 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8165 0.5802 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3944 -0.7620 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8310 -0.6619 -1.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 1.1014 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 0.2329 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 1.1807 1.8763 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6330 0.3103 2.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3525 -0.2090 3.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 -1.0901 4.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 -1.6061 5.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1386 -2.3935 6.6585 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 -3.3741 7.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 -4.1317 8.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -3.7453 7.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 1.0637 3.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5653 2.1800 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 0.4999 3.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 1.0158 3.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1666 -0.0013 3.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 2.3291 2.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 3.1762 2.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 2.5359 2.5343 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 3.6465 1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4532 3.3766 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 2.2455 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3396 4.3722 0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 4.1019 -0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4953 5.3212 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3882 5.0302 -2.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020789 (Flesusid B)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 1.460 6.082 -5.600 0.00 0.00 C+0 HETATM 2 C UNK 0 1.786 4.765 -4.928 0.00 0.00 C+0 HETATM 3 C UNK 0 2.289 5.100 -3.547 0.00 0.00 C+0 HETATM 4 C UNK 0 0.500 3.976 -4.858 0.00 0.00 C+0 HETATM 5 C UNK 0 0.624 2.653 -4.226 0.00 0.00 C+0 HETATM 6 N UNK 0 1.533 1.722 -4.853 0.00 0.00 N+0 HETATM 7 C UNK 0 2.083 0.645 -4.142 0.00 0.00 C+0 HETATM 8 O UNK 0 1.754 0.481 -2.943 0.00 0.00 O+0 HETATM 9 C UNK 0 3.051 -0.331 -4.714 0.00 0.00 C+0 HETATM 10 C UNK 0 3.001 -0.430 -6.202 0.00 0.00 C+0 HETATM 11 C UNK 0 1.661 -0.890 -6.737 0.00 0.00 C+0 HETATM 12 C UNK 0 1.675 -0.962 -8.230 0.00 0.00 C+0 HETATM 13 N UNK 0 0.450 -1.426 -8.820 0.00 0.00 N+0 HETATM 14 O UNK 0 2.657 -0.651 -8.920 0.00 0.00 O+0 HETATM 15 N UNK 0 2.873 -1.644 -4.145 0.00 0.00 N+0 HETATM 16 C UNK 0 3.526 -2.019 -2.948 0.00 0.00 C+0 HETATM 17 O UNK 0 4.292 -1.273 -2.298 0.00 0.00 O+0 HETATM 18 C UNK 0 3.310 -3.399 -2.382 0.00 0.00 C+0 HETATM 19 C UNK 0 4.067 -4.381 -3.259 0.00 0.00 C+0 HETATM 20 N UNK 0 3.834 -3.510 -1.037 0.00 0.00 N+0 HETATM 21 C UNK 0 2.915 -3.813 -0.013 0.00 0.00 C+0 HETATM 22 O UNK 0 1.665 -3.986 -0.359 0.00 0.00 O+0 HETATM 23 C UNK 0 3.152 -3.965 1.422 0.00 0.00 C+0 HETATM 24 N UNK 0 1.933 -4.327 2.137 0.00 0.00 N+0 HETATM 25 C UNK 0 1.795 -5.495 2.914 0.00 0.00 C+0 HETATM 26 O UNK 0 2.819 -6.262 2.991 0.00 0.00 O+0 HETATM 27 C UNK 0 0.548 -5.834 3.608 0.00 0.00 C+0 HETATM 28 N UNK 0 0.658 -7.043 4.391 0.00 0.00 N+0 HETATM 29 C UNK 0 0.498 -7.097 5.793 0.00 0.00 C+0 HETATM 30 O UNK 0 0.243 -6.024 6.402 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.650 -5.993 2.696 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.473 -7.042 1.653 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.170 -4.730 2.114 0.00 0.00 C+0 HETATM 34 C UNK 0 3.762 -2.737 2.084 0.00 0.00 C+0 HETATM 35 C UNK 0 3.912 -3.085 3.579 0.00 0.00 C+0 HETATM 36 C UNK 0 5.164 -2.446 1.609 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.748 2.030 -4.200 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.879 0.880 -4.643 0.00 0.00 O+0 HETATM 39 N UNK 0 -1.853 2.722 -3.682 0.00 0.00 N+0 HETATM 40 C UNK 0 -3.172 2.113 -3.618 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.064 2.782 -4.626 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.228 4.227 -4.373 0.00 0.00 C+0 HETATM 43 N UNK 0 -5.009 4.976 -5.281 0.00 0.00 N+0 HETATM 44 O UNK 0 -3.714 4.840 -3.389 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.640 2.312 -2.241 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.961 3.001 -1.424 0.00 0.00 O+0 HETATM 47 N UNK 0 -4.829 1.754 -1.787 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.287 1.963 -0.407 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.753 1.878 -0.286 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.306 0.542 -0.732 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.816 0.580 -0.629 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.394 -0.762 -1.113 0.00 0.00 C+0 HETATM 53 N UNK 0 -10.831 -0.662 -1.004 0.00 0.00 N+0 HETATM 54 C UNK 0 -4.483 1.101 0.473 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.736 0.233 -0.068 0.00 0.00 O+0 HETATM 56 N UNK 0 -4.478 1.181 1.876 0.00 0.00 N+0 HETATM 57 C UNK 0 -3.633 0.310 2.678 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.353 -0.209 3.891 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.416 -1.090 4.690 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.106 -1.606 5.936 0.00 0.00 C+0 HETATM 61 N UNK 0 -3.139 -2.393 6.659 0.00 0.00 N+0 HETATM 62 C UNK 0 -3.524 -3.374 7.382 0.00 0.00 C+0 HETATM 63 N UNK 0 -2.530 -4.132 8.086 0.00 0.00 N+0 HETATM 64 N UNK 0 -4.883 -3.745 7.514 0.00 0.00 N+0 HETATM 65 C UNK 0 -2.427 1.064 3.217 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.565 2.180 3.771 0.00 0.00 O+0 HETATM 67 N UNK 0 -1.134 0.500 3.087 0.00 0.00 N+0 HETATM 68 C UNK 0 0.100 1.016 3.543 0.00 0.00 C+0 HETATM 69 C UNK 0 1.167 -0.001 3.552 0.00 0.00 C+0 HETATM 70 C UNK 0 0.516 2.329 2.897 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.375 3.176 2.723 0.00 0.00 O+0 HETATM 72 N UNK 0 1.849 2.536 2.534 0.00 0.00 N+0 HETATM 73 C UNK 0 2.539 3.647 1.984 0.00 0.00 C+0 HETATM 74 C UNK 0 3.453 3.377 0.875 0.00 0.00 C+0 HETATM 75 O UNK 0 3.479 2.245 0.321 0.00 0.00 O+0 HETATM 76 N UNK 0 4.340 4.372 0.392 0.00 0.00 N+0 HETATM 77 C UNK 0 5.248 4.102 -0.727 0.00 0.00 C+0 HETATM 78 C UNK 0 5.495 5.321 -1.540 0.00 0.00 C+0 HETATM 79 C UNK 0 6.388 5.030 -2.670 0.00 0.00 C+0 HETATM 80 N UNK 0 5.853 4.534 -3.898 0.00 0.00 N+0 HETATM 81 O UNK 0 7.648 5.184 -2.657 0.00 0.00 O+0 HETATM 82 C UNK 0 6.564 3.690 -0.115 0.00 0.00 C+0 HETATM 83 O UNK 0 6.680 3.709 1.115 0.00 0.00 O+0 HETATM 84 O UNK 0 7.587 3.309 -0.937 0.00 0.00 O+0 HETATM 85 C UNK 0 1.695 4.905 1.727 0.00 0.00 C+0 HETATM 86 C UNK 0 1.107 5.480 2.984 0.00 0.00 C+0 HETATM 87 C UNK 0 0.724 4.771 0.598 0.00 0.00 C+0 HETATM 88 H UNK 0 2.105 6.869 -5.185 0.00 0.00 H+0 HETATM 89 H UNK 0 0.408 6.387 -5.330 0.00 0.00 H+0 HETATM 90 H UNK 0 1.571 6.022 -6.716 0.00 0.00 H+0 HETATM 91 H UNK 0 2.492 4.221 -5.557 0.00 0.00 H+0 HETATM 92 H UNK 0 3.072 4.363 -3.294 0.00 0.00 H+0 HETATM 93 H UNK 0 1.473 5.141 -2.788 0.00 0.00 H+0 HETATM 94 H UNK 0 2.759 6.104 -3.492 0.00 0.00 H+0 HETATM 95 H UNK 0 0.035 3.939 -5.855 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.179 4.594 -4.216 0.00 0.00 H+0 HETATM 97 H UNK 0 0.974 2.685 -3.150 0.00 0.00 H+0 HETATM 98 H UNK 0 1.786 1.873 -5.869 0.00 0.00 H+0 HETATM 99 H UNK 0 4.069 0.081 -4.398 0.00 0.00 H+0 HETATM 100 H UNK 0 3.267 0.574 -6.634 0.00 0.00 H+0 HETATM 101 H UNK 0 3.764 -1.151 -6.579 0.00 0.00 H+0 HETATM 102 H UNK 0 0.878 -0.202 -6.440 0.00 0.00 H+0 HETATM 103 H UNK 0 1.444 -1.943 -6.414 0.00 0.00 H+0 HETATM 104 H UNK 0 0.552 -1.885 -9.754 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.478 -1.318 -8.363 0.00 0.00 H+0 HETATM 106 H UNK 0 2.261 -2.332 -4.620 0.00 0.00 H+0 HETATM 107 H UNK 0 2.253 -3.666 -2.383 0.00 0.00 H+0 HETATM 108 H UNK 0 3.609 -5.369 -3.336 0.00 0.00 H+0 HETATM 109 H UNK 0 5.154 -4.391 -3.006 0.00 0.00 H+0 HETATM 110 H UNK 0 4.054 -3.942 -4.299 0.00 0.00 H+0 HETATM 111 H UNK 0 4.851 -3.364 -0.903 0.00 0.00 H+0 HETATM 112 H UNK 0 3.883 -4.797 1.627 0.00 0.00 H+0 HETATM 113 H UNK 0 1.139 -3.670 2.063 0.00 0.00 H+0 HETATM 114 H UNK 0 0.317 -5.003 4.306 0.00 0.00 H+0 HETATM 115 H UNK 0 0.868 -7.944 3.895 0.00 0.00 H+0 HETATM 116 H UNK 0 0.578 -7.994 6.381 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.471 -6.378 3.381 0.00 0.00 H+0 HETATM 118 H UNK 0 0.549 -7.093 1.230 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.861 -8.035 1.942 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.116 -6.719 0.779 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.794 -4.506 1.085 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.133 -3.857 2.785 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.288 -4.879 1.933 0.00 0.00 H+0 HETATM 124 H UNK 0 3.135 -1.851 2.022 0.00 0.00 H+0 HETATM 125 H UNK 0 4.487 -2.318 4.125 0.00 0.00 H+0 HETATM 126 H UNK 0 2.945 -3.249 4.061 0.00 0.00 H+0 HETATM 127 H UNK 0 4.495 -4.035 3.680 0.00 0.00 H+0 HETATM 128 H UNK 0 5.701 -1.867 2.423 0.00 0.00 H+0 HETATM 129 H UNK 0 5.105 -1.734 0.768 0.00 0.00 H+0 HETATM 130 H UNK 0 5.729 -3.323 1.299 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.715 3.690 -3.328 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.088 1.055 -3.931 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.038 2.248 -4.734 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.563 2.672 -5.623 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.727 5.628 -4.922 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.878 4.879 -6.304 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.425 1.192 -2.402 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.944 3.012 -0.154 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.289 2.668 -0.843 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.030 1.988 0.796 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.062 0.276 -1.767 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.934 -0.196 0.022 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.266 1.345 -1.285 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.179 0.798 0.391 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.947 -1.562 -0.527 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.147 -0.873 -2.204 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.168 -1.239 -0.210 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.275 -1.020 -1.895 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.080 1.869 2.355 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.235 -0.473 2.032 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.318 -0.688 3.691 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.599 0.651 4.585 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.009 -1.923 4.076 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.553 -0.452 4.989 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.991 -2.181 5.600 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.424 -0.715 6.528 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.457 -5.149 8.004 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.869 -3.594 8.698 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.481 -3.825 6.676 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.316 -3.955 8.445 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.106 -0.444 2.568 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.078 1.367 4.621 0.00 0.00 H+0 HETATM 163 H UNK 0 1.573 -0.143 2.513 0.00 0.00 H+0 HETATM 164 H UNK 0 2.033 0.180 4.205 0.00 0.00 H+0 HETATM 165 H UNK 0 0.719 -0.969 3.892 0.00 0.00 H+0 HETATM 166 H UNK 0 2.497 1.652 2.716 0.00 0.00 H+0 HETATM 167 H UNK 0 3.143 4.051 2.914 0.00 0.00 H+0 HETATM 168 H UNK 0 4.405 5.333 0.792 0.00 0.00 H+0 HETATM 169 H UNK 0 4.874 3.219 -1.278 0.00 0.00 H+0 HETATM 170 H UNK 0 4.558 5.747 -1.953 0.00 0.00 H+0 HETATM 171 H UNK 0 5.993 6.059 -0.856 0.00 0.00 H+0 HETATM 172 H UNK 0 5.089 5.047 -4.420 0.00 0.00 H+0 HETATM 173 H UNK 0 6.184 3.652 -4.330 0.00 0.00 H+0 HETATM 174 H UNK 0 7.508 2.572 -1.632 0.00 0.00 H+0 HETATM 175 H UNK 0 2.484 5.667 1.397 0.00 0.00 H+0 HETATM 176 H UNK 0 1.643 6.454 3.272 0.00 0.00 H+0 HETATM 177 H UNK 0 0.050 5.798 2.901 0.00 0.00 H+0 HETATM 178 H UNK 0 1.312 4.843 3.888 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.319 5.103 0.862 0.00 0.00 H+0 HETATM 180 H UNK 0 0.677 3.736 0.260 0.00 0.00 H+0 HETATM 181 H UNK 0 0.986 5.459 -0.260 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 4 91 CONECT 3 2 92 93 94 CONECT 4 2 5 95 96 CONECT 5 4 6 37 97 CONECT 6 5 7 98 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 99 CONECT 10 9 11 100 101 CONECT 11 10 12 102 103 CONECT 12 11 13 14 CONECT 13 12 104 105 CONECT 14 12 CONECT 15 9 16 106 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 107 CONECT 19 18 108 109 110 CONECT 20 18 21 111 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 34 112 CONECT 24 23 25 113 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 114 CONECT 28 27 29 115 CONECT 29 28 30 116 CONECT 30 29 CONECT 31 27 32 33 117 CONECT 32 31 118 119 120 CONECT 33 31 121 122 123 CONECT 34 23 35 36 124 CONECT 35 34 125 126 127 CONECT 36 34 128 129 130 CONECT 37 5 38 39 CONECT 38 37 CONECT 39 37 40 131 CONECT 40 39 41 45 132 CONECT 41 40 42 133 134 CONECT 42 41 43 44 CONECT 43 42 135 136 CONECT 44 42 CONECT 45 40 46 47 CONECT 46 45 CONECT 47 45 48 137 CONECT 48 47 49 54 138 CONECT 49 48 50 139 140 CONECT 50 49 51 141 142 CONECT 51 50 52 143 144 CONECT 52 51 53 145 146 CONECT 53 52 147 148 CONECT 54 48 55 56 CONECT 55 54 CONECT 56 54 57 149 CONECT 57 56 58 65 150 CONECT 58 57 59 151 152 CONECT 59 58 60 153 154 CONECT 60 59 61 155 156 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 157 158 CONECT 64 62 159 160 CONECT 65 57 66 67 CONECT 66 65 CONECT 67 65 68 161 CONECT 68 67 69 70 162 CONECT 69 68 163 164 165 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 166 CONECT 73 72 74 85 167 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 168 CONECT 77 76 78 82 169 CONECT 78 77 79 170 171 CONECT 79 78 80 81 CONECT 80 79 172 173 CONECT 81 79 CONECT 82 77 83 84 CONECT 83 82 CONECT 84 82 174 CONECT 85 73 86 87 175 CONECT 86 85 176 177 178 CONECT 87 85 179 180 181 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 3 CONECT 93 3 CONECT 94 3 CONECT 95 4 CONECT 96 4 CONECT 97 5 CONECT 98 6 CONECT 99 9 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 13 CONECT 105 13 CONECT 106 15 CONECT 107 18 CONECT 108 19 CONECT 109 19 CONECT 110 19 CONECT 111 20 CONECT 112 23 CONECT 113 24 CONECT 114 27 CONECT 115 28 CONECT 116 29 CONECT 117 31 CONECT 118 32 CONECT 119 32 CONECT 120 32 CONECT 121 33 CONECT 122 33 CONECT 123 33 CONECT 124 34 CONECT 125 35 CONECT 126 35 CONECT 127 35 CONECT 128 36 CONECT 129 36 CONECT 130 36 CONECT 131 39 CONECT 132 40 CONECT 133 41 CONECT 134 41 CONECT 135 43 CONECT 136 43 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 49 CONECT 141 50 CONECT 142 50 CONECT 143 51 CONECT 144 51 CONECT 145 52 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 56 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 60 CONECT 157 63 CONECT 158 63 CONECT 159 64 CONECT 160 64 CONECT 161 67 CONECT 162 68 CONECT 163 69 CONECT 164 69 CONECT 165 69 CONECT 166 72 CONECT 167 73 CONECT 168 76 CONECT 169 77 CONECT 170 78 CONECT 171 78 CONECT 172 80 CONECT 173 80 CONECT 174 84 CONECT 175 85 CONECT 176 86 CONECT 177 86 CONECT 178 86 CONECT 179 87 CONECT 180 87 CONECT 181 87 MASTER 0 0 0 0 0 0 0 0 181 0 360 0 END SMILES for NP0020789 (Flesusid B)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0020789 (Flesusid B)InChI=1S/C53H94N18O16/c1-24(2)20-33(67-46(80)32(16-17-36(55)73)64-42(76)28(9)63-50(84)40(26(5)6)71-49(83)39(25(3)4)61-23-72)47(81)68-34(21-37(56)74)48(82)66-30(14-11-12-18-54)45(79)65-31(15-13-19-60-53(58)59)44(78)62-29(10)43(77)70-41(27(7)8)51(85)69-35(52(86)87)22-38(57)75/h23-35,39-41H,11-22,54H2,1-10H3,(H2,55,73)(H2,56,74)(H2,57,75)(H,61,72)(H,62,78)(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,80)(H,68,81)(H,69,85)(H,70,77)(H,71,83)(H,86,87)(H4,58,59,60)/t28-,29+,30+,31-,32+,33+,34-,35+,39-,40-,41-/m1/s1 3D Structure for NP0020789 (Flesusid B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H94N18O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1239.4450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1238.70952 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2R)-3-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2R)-2-formamido-3-methylbutanamido]-3-methylbutanamido]propanamido]butanamido]-4-methylpentanamido]propanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]propanamido]-3-methylbutanamido]-3-carbamoylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2R)-3-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2R)-2-formamido-3-methylbutanamido]-3-methylbutanamido]propanamido]butanamido]-4-methylpentanamido]propanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]propanamido]-3-methylbutanamido]-3-carbamoylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@H](NC=O)C(C)C)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H94N18O16/c1-24(2)20-33(67-46(80)32(16-17-36(55)73)64-42(76)28(9)63-50(84)40(26(5)6)71-49(83)39(25(3)4)61-23-72)47(81)68-34(21-37(56)74)48(82)66-30(14-11-12-18-54)45(79)65-31(15-13-19-60-53(58)59)44(78)62-29(10)43(77)70-41(27(7)8)51(85)69-35(52(86)87)22-38(57)75/h23-35,39-41H,11-22,54H2,1-10H3,(H2,55,73)(H2,56,74)(H2,57,75)(H,61,72)(H,62,78)(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,80)(H,68,81)(H,69,85)(H,70,77)(H,71,83)(H,86,87)(H4,58,59,60)/t28-,29+,30+,31-,32+,33+,34-,35+,39-,40-,41-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QFGDXNUCNQQQKX-CGOOOKLZSA-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 | NPA025699 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146682178 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
