Showing NP-Card for Zorbamycin (NP0006917)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:49:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Zorbamycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Zorbamycin belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. Zorbamycin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Zorbamycin is found in Streptomyces and Streptomyces flavoviridis. It was first documented in 2007 (PMID: 17311457). Based on a literature review very few articles have been published on zorbamycin (PMID: 21210656). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006917 (Zorbamycin)
Mrv1652307012119073D
182187 0 0 0 0 999 V2000
-1.8201 -4.0726 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 -3.1163 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 -3.2807 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 -4.3810 -2.3416 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 -2.4377 -3.6287 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -1.3954 -3.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -0.5174 -5.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1992 -0.8315 -6.3425 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3880 -2.2348 -6.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -3.2213 -6.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -2.5744 -7.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 0.8886 -4.7576 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.6361 1.6375 -5.7897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7697 3.1105 -5.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4739 3.7436 -6.5554 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.4376 3.7454 -5.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 4.7830 -6.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 3.3280 -4.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -1.2565 -3.1835 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 -2.0810 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.8692 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 -0.6731 -1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -2.7001 -0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -2.2000 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1708 -2.3993 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8692 -2.9611 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 -1.9865 -1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -2.0842 -2.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6758 -2.8858 -1.7227 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3972 -4.3282 -1.4343 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5195 -4.5262 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 -0.5974 -2.4340 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8610 -0.7562 -3.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6609 0.0371 -2.9408 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1872 -0.5734 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 1.5017 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 2.2186 -2.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 1.9909 -3.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 3.3660 -3.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6302 3.3931 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 2.6534 -0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 4.1335 -2.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 3.9931 -0.9680 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7491 4.8309 -1.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7111 4.6355 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 4.3035 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 4.1814 1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6485 2.7595 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 1.6485 1.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 0.5200 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -0.7855 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8784 -0.8426 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2538 -1.9753 1.8768 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 -3.2452 1.3366 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4262 -4.3585 2.3435 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8540 -5.6682 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8118 -6.2942 2.4648 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 -6.3119 0.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4648 0.5579 3.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 2.2214 3.1986 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 5.0147 2.2693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2539 4.8846 1.6903 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 3.8243 -4.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6165 3.8812 -5.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 2.7588 -5.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 5.0828 -4.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 -2.4114 1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6547 -1.7514 2.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 -1.0455 3.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5016 -1.5390 4.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 -0.7073 5.1213 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3682 -1.5742 5.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 0.2679 4.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3736 -0.2947 3.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 1.0829 3.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3913 2.4242 3.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 0.4254 3.1520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3486 0.7440 4.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 1.2950 4.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9033 0.6900 4.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 0.6566 6.1530 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0378 0.4126 6.8644 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8577 0.3933 8.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 1.7362 6.7953 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0347 1.2303 7.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 2.8026 5.9305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4640 4.0936 6.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 4.8472 6.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 6.1401 7.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 4.3841 6.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 2.7671 4.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2281 3.1824 4.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -3.8574 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 -4.7740 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -5.9267 2.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 -5.7739 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -4.5051 1.9181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 -3.4808 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 -4.4993 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1597 -4.8590 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 -5.3449 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8894 -4.1523 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 -0.7522 -5.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 -0.5975 -6.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -0.2041 -7.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 -3.9966 -5.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -3.2739 -6.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5246 0.9931 -3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 1.6069 -6.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 1.2445 -5.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 3.2689 -4.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 3.6863 -7.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 4.7599 -6.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 4.7394 -7.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 5.7048 -5.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 -3.7075 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 -1.0275 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7782 -1.5744 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0635 -2.4888 -3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4568 -2.8091 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -2.4893 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3593 -4.8475 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 -4.8608 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -5.0754 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3062 -0.0864 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6544 -0.1972 -3.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 -0.3507 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 -1.1222 -4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 0.1946 -5.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9753 -1.2939 -4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 1.3136 -3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5674 3.9928 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 4.7580 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 2.9542 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 4.2937 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 4.7001 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 5.9058 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 4.4994 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 -1.9783 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7801 -3.2691 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1865 -3.5226 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0364 -4.1135 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 -4.4386 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1589 -7.2184 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 -6.6292 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 -6.4710 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 -0.2754 3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 4.5386 3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 6.0705 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 2.8948 -5.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 4.2750 -4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 4.6003 -6.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 2.0081 -5.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 2.2459 -4.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 3.2179 -5.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 5.4136 -5.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -2.1732 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4771 -1.1383 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -0.1636 5.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1994 -0.9009 6.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 -2.3409 5.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -1.9625 6.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 1.0247 5.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 0.2895 3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 0.9147 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 2.8620 2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 0.7160 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1236 1.3104 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 -0.3059 6.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 1.1632 6.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3515 -0.6263 6.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -0.1775 8.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6477 2.2728 7.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 0.2649 7.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 2.6349 5.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 6.7163 7.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 6.5431 7.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 3.4071 3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 2.5794 4.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 -4.6394 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 -6.4818 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 -4.0969 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
6 19 1 0 0 0 0
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84 86 1 0 0 0 0
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88 90 2 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
67 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
20 2 1 0 0 0 0
62 45 1 0 0 0 0
77 69 1 0 0 0 0
91 79 1 0 0 0 0
97 93 1 0 0 0 0
60 48 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
4101 1 0 0 0 0
4102 1 0 0 0 0
7103 1 6 0 0 0
8104 1 0 0 0 0
8105 1 0 0 0 0
10106 1 0 0 0 0
10107 1 0 0 0 0
12108 1 0 0 0 0
13109 1 0 0 0 0
13110 1 0 0 0 0
14111 1 1 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
17114 1 0 0 0 0
17115 1 0 0 0 0
23116 1 0 0 0 0
24117 1 1 0 0 0
27118 1 0 0 0 0
28119 1 6 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
31124 1 0 0 0 0
32125 1 1 0 0 0
33126 1 0 0 0 0
34127 1 1 0 0 0
35128 1 0 0 0 0
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35130 1 0 0 0 0
38131 1 0 0 0 0
39132 1 1 0 0 0
42133 1 0 0 0 0
43134 1 0 0 0 0
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58145 1 0 0 0 0
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73163 1 1 0 0 0
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91178 1 6 0 0 0
92179 1 0 0 0 0
94180 1 0 0 0 0
96181 1 0 0 0 0
97182 1 0 0 0 0
M END
3D MOL for NP0006917 (Zorbamycin)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-1.8201 -4.0726 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 -3.1163 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 -3.2807 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 -4.3810 -2.3416 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 -2.4377 -3.6287 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -1.3954 -3.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -0.5174 -5.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1992 -0.8315 -6.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 -2.2348 -6.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -3.2213 -6.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -2.5744 -7.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 0.8886 -4.7576 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 1.6375 -5.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 3.1105 -5.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4739 3.7436 -6.5554 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4376 3.7454 -5.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 4.7830 -6.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 3.3280 -4.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -1.2565 -3.1835 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 -2.0810 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.8692 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 -0.6731 -1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -2.7001 -0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -2.2000 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1708 -2.3993 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8692 -2.9611 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 -1.9865 -1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -2.0842 -2.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6758 -2.8858 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3972 -4.3282 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5195 -4.5262 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 -0.5974 -2.4340 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8610 -0.7562 -3.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6609 0.0371 -2.9408 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1872 -0.5734 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 1.5017 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 2.2186 -2.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 1.9909 -3.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 3.3660 -3.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6302 3.3931 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 2.6534 -0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 4.1335 -2.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 3.9931 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 4.8309 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 4.6355 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 4.3035 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 4.1814 1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6485 2.7595 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 1.6485 1.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 0.5200 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -0.7855 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8784 -0.8426 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2538 -1.9753 1.8768 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 -3.2452 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4262 -4.3585 2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 -5.6682 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8118 -6.2942 2.4648 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 -6.3119 0.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4648 0.5579 3.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 2.2214 3.1986 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 5.0147 2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 4.8846 1.6903 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 3.8243 -4.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6165 3.8812 -5.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 2.7588 -5.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 5.0828 -4.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 -2.4114 1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6547 -1.7514 2.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 -1.0455 3.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5016 -1.5390 4.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 -0.7073 5.1213 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3682 -1.5742 5.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 0.2679 4.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3736 -0.2947 3.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 1.0829 3.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3913 2.4242 3.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 0.4254 3.1520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3486 0.7440 4.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 1.2950 4.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9033 0.6900 4.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 0.6566 6.1530 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0378 0.4126 6.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8577 0.3933 8.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 1.7362 6.7953 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0347 1.2303 7.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 2.8026 5.9305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4640 4.0936 6.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 4.8472 6.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 6.1401 7.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 4.3841 6.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 2.7671 4.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2281 3.1824 4.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -3.8574 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 -4.7740 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -5.9267 2.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 -5.7739 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -4.5051 1.9181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 -3.4808 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8385 -5.3449 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8894 -4.1523 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6060 -0.2041 -7.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3933 3.2689 -4.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 3.6863 -7.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 4.7599 -6.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 4.7394 -7.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 5.7048 -5.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 -3.7075 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 -1.0275 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7782 -1.5744 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0635 -2.4888 -3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4568 -2.8091 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -2.4893 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3593 -4.8475 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 -4.8608 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -5.0754 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3062 -0.0864 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6544 -0.1972 -3.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 -0.3507 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 -1.1222 -4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 0.1946 -5.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9753 -1.2939 -4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 1.3136 -3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5674 3.9928 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 4.7580 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 2.9542 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 4.2937 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 4.7001 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 5.9058 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 4.4994 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 -1.9783 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7801 -3.2691 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1865 -3.5226 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0364 -4.1135 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 -4.4386 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1589 -7.2184 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 -6.6292 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 -6.4710 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 -0.2754 3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 4.5386 3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 6.0705 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 2.8948 -5.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 4.2750 -4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 4.6003 -6.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 2.0081 -5.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 2.2459 -4.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 3.2179 -5.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 5.4136 -5.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -2.1732 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4771 -1.1383 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -0.1636 5.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1994 -0.9009 6.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 -2.3409 5.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -1.9625 6.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 1.0247 5.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 0.2895 3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 0.9147 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 2.8620 2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 0.7160 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1236 1.3104 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 -0.3059 6.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 1.1632 6.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3515 -0.6263 6.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -0.1775 8.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6477 2.2728 7.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 0.2649 7.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 2.6349 5.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 6.7163 7.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 6.5431 7.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 3.4071 3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 2.5794 4.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 -4.6394 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 -6.4818 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 -4.0969 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
6 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
28 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
50 59 2 0
59 60 1 0
47 61 1 0
61 62 1 0
39 63 1 0
63 64 1 0
63 65 1 0
63 66 1 1
24 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
81 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
86 91 1 0
91 92 1 0
67 93 1 0
93 94 2 0
94 95 1 0
95 96 2 0
96 97 1 0
20 2 1 0
62 45 1 0
77 69 1 0
91 79 1 0
97 93 1 0
60 48 1 0
1 98 1 0
1 99 1 0
1100 1 0
4101 1 0
4102 1 0
7103 1 6
8104 1 0
8105 1 0
10106 1 0
10107 1 0
12108 1 0
13109 1 0
13110 1 0
14111 1 1
15112 1 0
15113 1 0
17114 1 0
17115 1 0
23116 1 0
24117 1 1
27118 1 0
28119 1 6
29120 1 0
29121 1 0
30122 1 0
30123 1 0
31124 1 0
32125 1 1
33126 1 0
34127 1 1
35128 1 0
35129 1 0
35130 1 0
38131 1 0
39132 1 1
42133 1 0
43134 1 0
43135 1 0
44136 1 0
44137 1 0
47138 1 6
53139 1 0
54140 1 0
54141 1 0
55142 1 0
55143 1 0
57144 1 0
58145 1 0
58146 1 0
59147 1 0
61148 1 0
61149 1 0
64150 1 0
64151 1 0
64152 1 0
65153 1 0
65154 1 0
65155 1 0
66156 1 0
67157 1 6
69158 1 6
71159 1 1
72160 1 0
72161 1 0
72162 1 0
73163 1 1
74164 1 0
75165 1 6
76166 1 0
77167 1 6
79168 1 6
81169 1 6
82170 1 0
82171 1 0
83172 1 0
84173 1 1
85174 1 0
86175 1 6
89176 1 0
89177 1 0
91178 1 6
92179 1 0
94180 1 0
96181 1 0
97182 1 0
M END
3D SDF for NP0006917 (Zorbamycin)
Mrv1652307012119073D
182187 0 0 0 0 999 V2000
-1.8201 -4.0726 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 -3.1163 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 -3.2807 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 -4.3810 -2.3416 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 -2.4377 -3.6287 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -1.3954 -3.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -0.5174 -5.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1992 -0.8315 -6.3425 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3880 -2.2348 -6.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -3.2213 -6.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -2.5744 -7.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 0.8886 -4.7576 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.6361 1.6375 -5.7897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7697 3.1105 -5.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4739 3.7436 -6.5554 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.4376 3.7454 -5.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 4.7830 -6.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 3.3280 -4.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -1.2565 -3.1835 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 -2.0810 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.8692 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 -0.6731 -1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -2.7001 -0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -2.2000 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1708 -2.3993 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8692 -2.9611 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 -1.9865 -1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -2.0842 -2.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6758 -2.8858 -1.7227 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3972 -4.3282 -1.4343 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5195 -4.5262 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 -0.5974 -2.4340 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8610 -0.7562 -3.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6609 0.0371 -2.9408 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1872 -0.5734 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 1.5017 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 2.2186 -2.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 1.9909 -3.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 3.3660 -3.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6302 3.3931 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 2.6534 -0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 4.1335 -2.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 3.9931 -0.9680 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7491 4.8309 -1.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7111 4.6355 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 4.3035 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 4.1814 1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6485 2.7595 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 1.6485 1.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 0.5200 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -0.7855 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8784 -0.8426 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2538 -1.9753 1.8768 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 -3.2452 1.3366 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4262 -4.3585 2.3435 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8540 -5.6682 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8118 -6.2942 2.4648 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 -6.3119 0.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4648 0.5579 3.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 2.2214 3.1986 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 5.0147 2.2693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2539 4.8846 1.6903 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 3.8243 -4.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6165 3.8812 -5.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 2.7588 -5.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 5.0828 -4.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 -2.4114 1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6547 -1.7514 2.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 -1.0455 3.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5016 -1.5390 4.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 -0.7073 5.1213 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3682 -1.5742 5.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 0.2679 4.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3736 -0.2947 3.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 1.0829 3.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3913 2.4242 3.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 0.4254 3.1520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3486 0.7440 4.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 1.2950 4.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9033 0.6900 4.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 0.6566 6.1530 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0378 0.4126 6.8644 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8577 0.3933 8.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 1.7362 6.7953 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0347 1.2303 7.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 2.8026 5.9305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4640 4.0936 6.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 4.8472 6.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 6.1401 7.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 4.3841 6.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 2.7671 4.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2281 3.1824 4.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -3.8574 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 -4.7740 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -5.9267 2.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 -5.7739 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -4.5051 1.9181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 -3.4808 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 -4.4993 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1597 -4.8590 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 -5.3449 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8894 -4.1523 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 -0.7522 -5.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 -0.5975 -6.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -0.2041 -7.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 -3.9966 -5.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -3.2739 -6.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5246 0.9931 -3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 1.6069 -6.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 1.2445 -5.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 3.2689 -4.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 3.6863 -7.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 4.7599 -6.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 4.7394 -7.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 5.7048 -5.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 -3.7075 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 -1.0275 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7782 -1.5744 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0635 -2.4888 -3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4568 -2.8091 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -2.4893 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3593 -4.8475 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 -4.8608 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -5.0754 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3062 -0.0864 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6544 -0.1972 -3.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 -0.3507 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 -1.1222 -4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 0.1946 -5.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9753 -1.2939 -4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 1.3136 -3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5674 3.9928 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 4.7580 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 2.9542 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 4.2937 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 4.7001 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 5.9058 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 4.4994 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 -1.9783 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7801 -3.2691 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1865 -3.5226 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0364 -4.1135 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 -4.4386 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1589 -7.2184 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 -6.6292 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 -6.4710 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 -0.2754 3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 4.5386 3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 6.0705 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 2.8948 -5.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 4.2750 -4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 4.6003 -6.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 2.0081 -5.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 2.2459 -4.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 3.2179 -5.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 5.4136 -5.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -2.1732 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4771 -1.1383 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -0.1636 5.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1994 -0.9009 6.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 -2.3409 5.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -1.9625 6.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 1.0247 5.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 0.2895 3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 0.9147 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 2.8620 2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 0.7160 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1236 1.3104 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 -0.3059 6.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 1.1632 6.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3515 -0.6263 6.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -0.1775 8.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6477 2.2728 7.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 0.2649 7.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 2.6349 5.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 6.7163 7.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 6.5431 7.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 3.4071 3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 2.5794 4.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 -4.6394 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 -6.4818 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 -4.0969 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
6 19 1 0 0 0 0
19 20 2 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 1 0 0 0 0
30 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
50 59 2 0 0 0 0
59 60 1 0 0 0 0
47 61 1 0 0 0 0
61 62 1 0 0 0 0
39 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
63 66 1 1 0 0 0
24 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 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
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
81 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
67 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
20 2 1 0 0 0 0
62 45 1 0 0 0 0
77 69 1 0 0 0 0
91 79 1 0 0 0 0
97 93 1 0 0 0 0
60 48 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
4101 1 0 0 0 0
4102 1 0 0 0 0
7103 1 6 0 0 0
8104 1 0 0 0 0
8105 1 0 0 0 0
10106 1 0 0 0 0
10107 1 0 0 0 0
12108 1 0 0 0 0
13109 1 0 0 0 0
13110 1 0 0 0 0
14111 1 1 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
17114 1 0 0 0 0
17115 1 0 0 0 0
23116 1 0 0 0 0
24117 1 1 0 0 0
27118 1 0 0 0 0
28119 1 6 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
31124 1 0 0 0 0
32125 1 1 0 0 0
33126 1 0 0 0 0
34127 1 1 0 0 0
35128 1 0 0 0 0
35129 1 0 0 0 0
35130 1 0 0 0 0
38131 1 0 0 0 0
39132 1 1 0 0 0
42133 1 0 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
47138 1 6 0 0 0
53139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
59147 1 0 0 0 0
61148 1 0 0 0 0
61149 1 0 0 0 0
64150 1 0 0 0 0
64151 1 0 0 0 0
64152 1 0 0 0 0
65153 1 0 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 6 0 0 0
69158 1 6 0 0 0
71159 1 1 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 1 0 0 0
74164 1 0 0 0 0
75165 1 6 0 0 0
76166 1 0 0 0 0
77167 1 6 0 0 0
79168 1 6 0 0 0
81169 1 6 0 0 0
82170 1 0 0 0 0
82171 1 0 0 0 0
83172 1 0 0 0 0
84173 1 1 0 0 0
85174 1 0 0 0 0
86175 1 6 0 0 0
89176 1 0 0 0 0
89177 1 0 0 0 0
91178 1 6 0 0 0
92179 1 0 0 0 0
94180 1 0 0 0 0
96181 1 0 0 0 0
97182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006917
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=NC(=NC(N([H])[H])=C1C([H])([H])[H])[C@@]([H])(N([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)N([H])[H])[C@]1([H])O[H])C1=C([H])N=C([H])N1[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1=N[C@@]([H])(C2=NC(=C([H])S2)C(=O)N([H])C([H])([H])C([H])([H])C(=N[H])N([H])[H])C([H])([H])S1)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1
> <INCHI_KEY>
UJKRUPHWCPAJIL-CPLCKGKLSA-N
> <FORMULA>
C55H85N19O21S2
> <MOLECULAR_WEIGHT>
1412.52
> <EXACT_MASS>
1411.560883181
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
138.37890243350353
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(1S,2S,3R)-1-{[(1S)-1-({2-[(4R)-4-{4-[(2-carbamimidoylethyl)carbamoyl]-1,3-thiazol-2-yl}-4,5-dihydro-1,3-thiazol-2-yl]ethyl}carbamoyl)-2-hydroxy-2-methylpropyl]carbamoyl}-2,5-dihydroxy-1-methylpentan-3-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <ALOGPS_LOGP>
-1.60
> <JCHEM_LOGP>
-11.668047450441971
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.971241657308989
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37702127584682
> <JCHEM_PKA_STRONGEST_BASIC>
12.888161537358133
> <JCHEM_POLAR_SURFACE_AREA>
676.41
> <JCHEM_REFRACTIVITY>
345.6592999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(1S,2S,3R)-1-{[(1S)-1-({2-[(4R)-4-{4-[(2-carbamimidoylethyl)carbamoyl]-1,3-thiazol-2-yl}-4,5-dihydro-1,3-thiazol-2-yl]ethyl}carbamoyl)-2-hydroxy-2-methylpropyl]carbamoyl}-2,5-dihydroxy-1-methylpentan-3-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006917 (Zorbamycin)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-1.8201 -4.0726 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 -3.1163 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 -3.2807 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 -4.3810 -2.3416 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 -2.4377 -3.6287 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -1.3954 -3.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -0.5174 -5.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1992 -0.8315 -6.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 -2.2348 -6.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -3.2213 -6.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -2.5744 -7.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 0.8886 -4.7576 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 1.6375 -5.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 3.1105 -5.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4739 3.7436 -6.5554 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4376 3.7454 -5.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 4.7830 -6.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 3.3280 -4.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -1.2565 -3.1835 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 -2.0810 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.8692 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 -0.6731 -1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -2.7001 -0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -2.2000 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1708 -2.3993 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8692 -2.9611 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 -1.9865 -1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -2.0842 -2.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6758 -2.8858 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3972 -4.3282 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5195 -4.5262 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 -0.5974 -2.4340 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8610 -0.7562 -3.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6609 0.0371 -2.9408 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1872 -0.5734 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 1.5017 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 2.2186 -2.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 1.9909 -3.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 3.3660 -3.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6302 3.3931 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 2.6534 -0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 4.1335 -2.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 3.9931 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 4.8309 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 4.6355 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 4.3035 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 4.1814 1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6485 2.7595 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 1.6485 1.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 0.5200 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -0.7855 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8784 -0.8426 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2538 -1.9753 1.8768 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 -3.2452 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006917 (Zorbamycin)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 -1.820 -4.073 -0.701 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.024 -3.116 -1.847 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.167 -3.281 -2.643 0.00 0.00 C+0 HETATM 4 N UNK 0 -4.022 -4.381 -2.342 0.00 0.00 N+0 HETATM 5 N UNK 0 -3.396 -2.438 -3.629 0.00 0.00 N+0 HETATM 6 C UNK 0 -2.603 -1.395 -3.948 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.958 -0.517 -5.105 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.199 -0.832 -6.343 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.388 -2.235 -6.842 0.00 0.00 C+0 HETATM 10 N UNK 0 -3.150 -3.221 -6.208 0.00 0.00 N+0 HETATM 11 O UNK 0 -1.812 -2.574 -7.939 0.00 0.00 O+0 HETATM 12 N UNK 0 -2.956 0.889 -4.758 0.00 0.00 N+0 HETATM 13 C UNK 0 -3.636 1.638 -5.790 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.770 3.111 -5.445 0.00 0.00 C+0 HETATM 15 N UNK 0 -4.474 3.744 -6.555 0.00 0.00 N+0 HETATM 16 C UNK 0 -2.438 3.745 -5.339 0.00 0.00 C+0 HETATM 17 N UNK 0 -2.069 4.783 -6.204 0.00 0.00 N+0 HETATM 18 O UNK 0 -1.653 3.328 -4.453 0.00 0.00 O+0 HETATM 19 N UNK 0 -1.523 -1.256 -3.184 0.00 0.00 N+0 HETATM 20 C UNK 0 -1.188 -2.081 -2.132 0.00 0.00 C+0 HETATM 21 C UNK 0 0.064 -1.869 -1.447 0.00 0.00 C+0 HETATM 22 O UNK 0 0.536 -0.673 -1.602 0.00 0.00 O+0 HETATM 23 N UNK 0 0.868 -2.700 -0.665 0.00 0.00 N+0 HETATM 24 C UNK 0 2.117 -2.200 -0.119 0.00 0.00 C+0 HETATM 25 C UNK 0 3.171 -2.399 -1.161 0.00 0.00 C+0 HETATM 26 O UNK 0 2.869 -2.961 -2.257 0.00 0.00 O+0 HETATM 27 N UNK 0 4.509 -1.986 -1.036 0.00 0.00 N+0 HETATM 28 C UNK 0 5.501 -2.084 -2.067 0.00 0.00 C+0 HETATM 29 C UNK 0 6.676 -2.886 -1.723 0.00 0.00 C+0 HETATM 30 C UNK 0 6.397 -4.328 -1.434 0.00 0.00 C+0 HETATM 31 O UNK 0 5.519 -4.526 -0.386 0.00 0.00 O+0 HETATM 32 C UNK 0 5.892 -0.597 -2.434 0.00 0.00 C+0 HETATM 33 O UNK 0 6.861 -0.756 -3.431 0.00 0.00 O+0 HETATM 34 C UNK 0 4.661 0.037 -2.941 0.00 0.00 C+0 HETATM 35 C UNK 0 4.187 -0.573 -4.211 0.00 0.00 C+0 HETATM 36 C UNK 0 4.493 1.502 -2.826 0.00 0.00 C+0 HETATM 37 O UNK 0 5.446 2.219 -2.507 0.00 0.00 O+0 HETATM 38 N UNK 0 3.228 1.991 -3.087 0.00 0.00 N+0 HETATM 39 C UNK 0 2.725 3.366 -3.022 0.00 0.00 C+0 HETATM 40 C UNK 0 1.630 3.393 -2.015 0.00 0.00 C+0 HETATM 41 O UNK 0 1.793 2.653 -0.979 0.00 0.00 O+0 HETATM 42 N UNK 0 0.432 4.133 -2.073 0.00 0.00 N+0 HETATM 43 C UNK 0 -0.528 3.993 -0.968 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.749 4.831 -1.177 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.711 4.636 -0.036 0.00 0.00 C+0 HETATM 46 N UNK 0 -3.904 4.303 -0.021 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.623 4.181 1.149 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.649 2.760 1.653 0.00 0.00 C+0 HETATM 49 N UNK 0 -5.027 1.649 1.068 0.00 0.00 N+0 HETATM 50 C UNK 0 -4.951 0.520 1.711 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.388 -0.786 1.130 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.878 -0.843 -0.024 0.00 0.00 O+0 HETATM 53 N UNK 0 -5.254 -1.975 1.877 0.00 0.00 N+0 HETATM 54 C UNK 0 -5.670 -3.245 1.337 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.426 -4.359 2.344 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.854 -5.668 1.832 0.00 0.00 C+0 HETATM 57 N UNK 0 -6.812 -6.294 2.465 0.00 0.00 N+0 HETATM 58 N UNK 0 -5.309 -6.312 0.698 0.00 0.00 N+0 HETATM 59 C UNK 0 -4.465 0.558 3.001 0.00 0.00 C+0 HETATM 60 S UNK 0 -4.154 2.221 3.199 0.00 0.00 S+0 HETATM 61 C UNK 0 -3.999 5.015 2.269 0.00 0.00 C+0 HETATM 62 S UNK 0 -2.254 4.885 1.690 0.00 0.00 S+0 HETATM 63 C UNK 0 2.332 3.824 -4.393 0.00 0.00 C+0 HETATM 64 C UNK 0 3.616 3.881 -5.255 0.00 0.00 C+0 HETATM 65 C UNK 0 1.482 2.759 -5.048 0.00 0.00 C+0 HETATM 66 O UNK 0 1.815 5.083 -4.427 0.00 0.00 O+0 HETATM 67 C UNK 0 2.469 -2.411 1.267 0.00 0.00 C+0 HETATM 68 O UNK 0 1.655 -1.751 2.228 0.00 0.00 O+0 HETATM 69 C UNK 0 2.400 -1.046 3.108 0.00 0.00 C+0 HETATM 70 O UNK 0 2.502 -1.539 4.412 0.00 0.00 O+0 HETATM 71 C UNK 0 3.358 -0.707 5.121 0.00 0.00 C+0 HETATM 72 C UNK 0 4.368 -1.574 5.906 0.00 0.00 C+0 HETATM 73 C UNK 0 4.167 0.268 4.353 0.00 0.00 C+0 HETATM 74 O UNK 0 5.374 -0.295 3.875 0.00 0.00 O+0 HETATM 75 C UNK 0 3.465 1.083 3.311 0.00 0.00 C+0 HETATM 76 O UNK 0 3.391 2.424 3.558 0.00 0.00 O+0 HETATM 77 C UNK 0 2.081 0.425 3.152 0.00 0.00 C+0 HETATM 78 O UNK 0 1.349 0.744 4.303 0.00 0.00 O+0 HETATM 79 C UNK 0 0.125 1.295 4.097 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.903 0.690 4.806 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.700 0.657 6.153 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.038 0.413 6.864 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.858 0.393 8.251 0.00 0.00 O+0 HETATM 84 C UNK 0 0.073 1.736 6.795 0.00 0.00 C+0 HETATM 85 O UNK 0 1.035 1.230 7.702 0.00 0.00 O+0 HETATM 86 C UNK 0 0.640 2.803 5.931 0.00 0.00 C+0 HETATM 87 O UNK 0 0.464 4.094 6.502 0.00 0.00 O+0 HETATM 88 C UNK 0 1.572 4.847 6.807 0.00 0.00 C+0 HETATM 89 N UNK 0 1.522 6.140 7.388 0.00 0.00 N+0 HETATM 90 O UNK 0 2.744 4.384 6.565 0.00 0.00 O+0 HETATM 91 C UNK 0 0.095 2.767 4.518 0.00 0.00 C+0 HETATM 92 O UNK 0 -1.228 3.182 4.466 0.00 0.00 O+0 HETATM 93 C UNK 0 2.315 -3.857 1.710 0.00 0.00 C+0 HETATM 94 C UNK 0 3.299 -4.774 1.995 0.00 0.00 C+0 HETATM 95 N UNK 0 2.692 -5.927 2.360 0.00 0.00 N+0 HETATM 96 C UNK 0 1.381 -5.774 2.318 0.00 0.00 C+0 HETATM 97 N UNK 0 1.169 -4.505 1.918 0.00 0.00 N+0 HETATM 98 H UNK 0 -1.562 -3.481 0.164 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.854 -4.499 -0.448 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.160 -4.859 -1.040 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.838 -5.345 -2.612 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.889 -4.152 -1.814 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.042 -0.752 -5.337 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.131 -0.598 -6.157 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.606 -0.204 -7.183 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.593 -3.997 -5.747 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.170 -3.274 -6.151 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.525 0.993 -3.877 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.115 1.607 -6.772 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.664 1.244 -5.954 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.393 3.269 -4.545 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.913 3.686 -7.440 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.570 4.760 -6.333 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.114 4.739 -7.244 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.714 5.705 -5.829 0.00 0.00 H+0 HETATM 116 H UNK 0 0.662 -3.708 -0.437 0.00 0.00 H+0 HETATM 117 H UNK 0 1.904 -1.028 -0.173 0.00 0.00 H+0 HETATM 118 H UNK 0 4.778 -1.574 -0.087 0.00 0.00 H+0 HETATM 119 H UNK 0 5.064 -2.489 -3.014 0.00 0.00 H+0 HETATM 120 H UNK 0 7.457 -2.809 -2.516 0.00 0.00 H+0 HETATM 121 H UNK 0 7.211 -2.489 -0.803 0.00 0.00 H+0 HETATM 122 H UNK 0 7.359 -4.848 -1.149 0.00 0.00 H+0 HETATM 123 H UNK 0 6.012 -4.861 -2.351 0.00 0.00 H+0 HETATM 124 H UNK 0 4.729 -5.075 -0.639 0.00 0.00 H+0 HETATM 125 H UNK 0 6.306 -0.086 -1.579 0.00 0.00 H+0 HETATM 126 H UNK 0 7.654 -0.197 -3.205 0.00 0.00 H+0 HETATM 127 H UNK 0 3.850 -0.351 -2.164 0.00 0.00 H+0 HETATM 128 H UNK 0 3.243 -1.122 -4.169 0.00 0.00 H+0 HETATM 129 H UNK 0 4.162 0.195 -5.049 0.00 0.00 H+0 HETATM 130 H UNK 0 4.975 -1.294 -4.573 0.00 0.00 H+0 HETATM 131 H UNK 0 2.454 1.314 -3.380 0.00 0.00 H+0 HETATM 132 H UNK 0 3.567 3.993 -2.693 0.00 0.00 H+0 HETATM 133 H UNK 0 0.188 4.758 -2.832 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.821 2.954 -0.957 0.00 0.00 H+0 HETATM 135 H UNK 0 0.001 4.294 -0.041 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.213 4.700 -2.150 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.428 5.906 -1.128 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.699 4.499 1.018 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.845 -1.978 2.855 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.780 -3.269 1.126 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.186 -3.523 0.396 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.036 -4.114 3.249 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.371 -4.439 2.651 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.159 -7.218 2.157 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.324 -6.629 0.662 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.910 -6.471 -0.128 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.317 -0.275 3.720 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.120 4.539 3.241 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.286 6.071 2.214 0.00 0.00 H+0 HETATM 150 H UNK 0 3.856 2.895 -5.692 0.00 0.00 H+0 HETATM 151 H UNK 0 4.473 4.275 -4.640 0.00 0.00 H+0 HETATM 152 H UNK 0 3.498 4.600 -6.096 0.00 0.00 H+0 HETATM 153 H UNK 0 2.134 2.008 -5.598 0.00 0.00 H+0 HETATM 154 H UNK 0 0.854 2.246 -4.294 0.00 0.00 H+0 HETATM 155 H UNK 0 0.850 3.218 -5.799 0.00 0.00 H+0 HETATM 156 H UNK 0 1.925 5.414 -5.376 0.00 0.00 H+0 HETATM 157 H UNK 0 3.523 -2.173 1.469 0.00 0.00 H+0 HETATM 158 H UNK 0 3.477 -1.138 2.744 0.00 0.00 H+0 HETATM 159 H UNK 0 2.816 -0.164 5.938 0.00 0.00 H+0 HETATM 160 H UNK 0 5.199 -0.901 6.180 0.00 0.00 H+0 HETATM 161 H UNK 0 4.806 -2.341 5.231 0.00 0.00 H+0 HETATM 162 H UNK 0 3.931 -1.962 6.827 0.00 0.00 H+0 HETATM 163 H UNK 0 4.535 1.025 5.115 0.00 0.00 H+0 HETATM 164 H UNK 0 5.727 0.290 3.148 0.00 0.00 H+0 HETATM 165 H UNK 0 3.962 0.915 2.334 0.00 0.00 H+0 HETATM 166 H UNK 0 3.032 2.862 2.734 0.00 0.00 H+0 HETATM 167 H UNK 0 1.554 0.716 2.257 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.124 1.310 3.026 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.129 -0.306 6.353 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.784 1.163 6.630 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.352 -0.626 6.595 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.103 -0.178 8.543 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.648 2.273 7.498 0.00 0.00 H+0 HETATM 174 H UNK 0 1.049 0.265 7.598 0.00 0.00 H+0 HETATM 175 H UNK 0 1.733 2.635 5.824 0.00 0.00 H+0 HETATM 176 H UNK 0 0.665 6.716 7.312 0.00 0.00 H+0 HETATM 177 H UNK 0 2.325 6.543 7.906 0.00 0.00 H+0 HETATM 178 H UNK 0 0.658 3.407 3.813 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.786 2.579 4.990 0.00 0.00 H+0 HETATM 180 H UNK 0 4.349 -4.639 1.958 0.00 0.00 H+0 HETATM 181 H UNK 0 0.582 -6.482 2.550 0.00 0.00 H+0 HETATM 182 H UNK 0 0.218 -4.097 1.798 0.00 0.00 H+0 CONECT 1 2 98 99 100 CONECT 2 1 3 20 CONECT 3 2 4 5 CONECT 4 3 101 102 CONECT 5 3 6 CONECT 6 5 7 19 CONECT 7 6 8 12 103 CONECT 8 7 9 104 105 CONECT 9 8 10 11 CONECT 10 9 106 107 CONECT 11 9 CONECT 12 7 13 108 CONECT 13 12 14 109 110 CONECT 14 13 15 16 111 CONECT 15 14 112 113 CONECT 16 14 17 18 CONECT 17 16 114 115 CONECT 18 16 CONECT 19 6 20 CONECT 20 19 21 2 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 116 CONECT 24 23 25 67 117 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 118 CONECT 28 27 29 32 119 CONECT 29 28 30 120 121 CONECT 30 29 31 122 123 CONECT 31 30 124 CONECT 32 28 33 34 125 CONECT 33 32 126 CONECT 34 32 35 36 127 CONECT 35 34 128 129 130 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 131 CONECT 39 38 40 63 132 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 133 CONECT 43 42 44 134 135 CONECT 44 43 45 136 137 CONECT 45 44 46 62 CONECT 46 45 47 CONECT 47 46 48 61 138 CONECT 48 47 49 60 CONECT 49 48 50 CONECT 50 49 51 59 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 139 CONECT 54 53 55 140 141 CONECT 55 54 56 142 143 CONECT 56 55 57 58 CONECT 57 56 144 CONECT 58 56 145 146 CONECT 59 50 60 147 CONECT 60 59 48 CONECT 61 47 62 148 149 CONECT 62 61 45 CONECT 63 39 64 65 66 CONECT 64 63 150 151 152 CONECT 65 63 153 154 155 CONECT 66 63 156 CONECT 67 24 68 93 157 CONECT 68 67 69 CONECT 69 68 70 77 158 CONECT 70 69 71 CONECT 71 70 72 73 159 CONECT 72 71 160 161 162 CONECT 73 71 74 75 163 CONECT 74 73 164 CONECT 75 73 76 77 165 CONECT 76 75 166 CONECT 77 75 78 69 167 CONECT 78 77 79 CONECT 79 78 80 91 168 CONECT 80 79 81 CONECT 81 80 82 84 169 CONECT 82 81 83 170 171 CONECT 83 82 172 CONECT 84 81 85 86 173 CONECT 85 84 174 CONECT 86 84 87 91 175 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 176 177 CONECT 90 88 CONECT 91 86 92 79 178 CONECT 92 91 179 CONECT 93 67 94 97 CONECT 94 93 95 180 CONECT 95 94 96 CONECT 96 95 97 181 CONECT 97 96 93 182 CONECT 98 1 CONECT 99 1 CONECT 100 1 CONECT 101 4 CONECT 102 4 CONECT 103 7 CONECT 104 8 CONECT 105 8 CONECT 106 10 CONECT 107 10 CONECT 108 12 CONECT 109 13 CONECT 110 13 CONECT 111 14 CONECT 112 15 CONECT 113 15 CONECT 114 17 CONECT 115 17 CONECT 116 23 CONECT 117 24 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 30 CONECT 123 30 CONECT 124 31 CONECT 125 32 CONECT 126 33 CONECT 127 34 CONECT 128 35 CONECT 129 35 CONECT 130 35 CONECT 131 38 CONECT 132 39 CONECT 133 42 CONECT 134 43 CONECT 135 43 CONECT 136 44 CONECT 137 44 CONECT 138 47 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 57 CONECT 145 58 CONECT 146 58 CONECT 147 59 CONECT 148 61 CONECT 149 61 CONECT 150 64 CONECT 151 64 CONECT 152 64 CONECT 153 65 CONECT 154 65 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 69 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 75 CONECT 166 76 CONECT 167 77 CONECT 168 79 CONECT 169 81 CONECT 170 82 CONECT 171 82 CONECT 172 83 CONECT 173 84 CONECT 174 85 CONECT 175 86 CONECT 176 89 CONECT 177 89 CONECT 178 91 CONECT 179 92 CONECT 180 94 CONECT 181 96 CONECT 182 97 MASTER 0 0 0 0 0 0 0 0 182 0 374 0 END SMILES for NP0006917 (Zorbamycin)[H]OC([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=NC(=NC(N([H])[H])=C1C([H])([H])[H])[C@@]([H])(N([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)N([H])[H])[C@]1([H])O[H])C1=C([H])N=C([H])N1[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1=N[C@@]([H])(C2=NC(=C([H])S2)C(=O)N([H])C([H])([H])C([H])([H])C(=N[H])N([H])[H])C([H])([H])S1)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0006917 (Zorbamycin)InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1 3D Structure for NP0006917 (Zorbamycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H85N19O21S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1412.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1411.56088 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(1S,2S,3R)-1-{[(1S)-1-({2-[(4R)-4-{4-[(2-carbamimidoylethyl)carbamoyl]-1,3-thiazol-2-yl}-4,5-dihydro-1,3-thiazol-2-yl]ethyl}carbamoyl)-2-hydroxy-2-methylpropyl]carbamoyl}-2,5-dihydroxy-1-methylpentan-3-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(1S,2S,3R)-1-{[(1S)-1-({2-[(4R)-4-{4-[(2-carbamimidoylethyl)carbamoyl]-1,3-thiazol-2-yl}-4,5-dihydro-1,3-thiazol-2-yl]ethyl}carbamoyl)-2-hydroxy-2-methylpropyl]carbamoyl}-2,5-dihydroxy-1-methylpentan-3-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]([C@H](O)[C@@H](CCO)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=CN=CN1)C(=O)N[C@H](C(=O)NCCC1=N[C@H](CS1)C1=NC(=CS1)C(=O)NCCC(N)=N)C(C)(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UJKRUPHWCPAJIL-CPLCKGKLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid glycopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA008777 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00040733 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34991486 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 70697970 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 67811 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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