Showing NP-Card for Orfamide C (NP0006858)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:46:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:55:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006858 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Orfamide C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Orfamide C belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Orfamide C is found in Pseudomonas and Pseudomonas fluorescens. Based on a literature review very few articles have been published on Orfamide C. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006858 (Orfamide C)
Mrv1652307012119073D
199199 0 0 0 0 999 V2000
16.7239 0.7555 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5374 2.2234 0.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1712 2.4969 -0.8826 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8924 1.7270 -1.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8608 2.1406 -0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4876 1.6525 -0.3702 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1283 0.2453 -0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6265 -0.6303 0.7335 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8866 -1.9115 0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6074 -2.7673 -0.2986 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7238 -3.1503 -0.9872 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5498 -2.2528 -1.2462 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2590 -2.0127 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9269 -2.6387 0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2913 -1.0685 -1.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0634 -0.6846 -0.7011 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5636 1.0011 -0.8017 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1390 1.4769 0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1502 0.9582 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2501 2.5058 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8004 -0.2899 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6852 0.3466 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5240 -0.4600 -0.9401 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 0.0784 -0.3492 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4537 0.0617 1.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6144 -1.2952 1.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7837 -1.2519 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7892 -0.1463 3.8737 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 -2.4074 3.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -0.6214 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 -1.7700 -1.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 0.0204 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -0.4366 -0.1845 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9478 -1.0741 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 -0.4193 -2.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 -2.4104 -1.4420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 -3.4369 -0.4759 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9920 -4.7757 -1.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0772 -4.6017 -2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -5.8780 -0.3119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7777 -5.6261 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9656 -3.5562 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 -3.2966 1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3085 -3.8918 0.8132 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 -3.4453 0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1898 -4.5551 -0.5197 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5061 -5.8135 0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3487 -5.7079 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3240 -6.7415 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -2.5022 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7772 -2.5627 2.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 -1.5597 0.8900 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6649 -1.5317 0.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3460 -2.7726 1.4029 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7286 -2.6564 1.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1831 -1.3900 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3557 -1.9518 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3229 -0.8008 -1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7054 0.6121 -1.4010 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1243 0.8340 -1.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9762 0.7337 -0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0662 -0.4635 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4447 1.9737 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6195 1.5146 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4905 0.9411 -1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3646 2.6720 -0.3998 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7424 4.0476 -0.5944 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6801 4.6195 0.3559 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4739 4.7213 1.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3721 5.5728 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4162 3.3367 2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5637 4.7756 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4180 4.5089 -2.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6105 5.6238 -0.6023 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3791 5.5711 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1319 4.5992 1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7886 4.8251 1.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 5.6087 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 6.8189 -1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 4.6031 -1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 3.1890 -1.0617 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1866 2.5599 -2.1078 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7083 2.9339 -3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 1.0801 -1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 2.6607 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 3.4618 -1.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 1.4198 -0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 0.7257 0.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5608 0.1604 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 0.6993 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7350 0.4820 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8964 0.1657 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5523 2.7076 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8833 2.7095 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9471 2.2747 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8798 3.5776 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1221 0.6575 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6203 2.0370 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3087 1.8968 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8165 3.2876 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9270 2.2506 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0958 2.0512 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5925 -0.2180 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0474 0.1455 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6855 -0.1099 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7057 -0.9331 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4549 -2.5666 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9139 -1.7660 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1080 -3.7353 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5428 -3.1229 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8522 -1.5037 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3517 -3.2351 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7147 -0.6025 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4695 -0.7674 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2240 0.9671 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6358 1.4572 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8688 2.4275 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2751 -0.1285 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8780 1.2316 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1337 1.4116 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4008 2.7789 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8335 3.4620 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 2.1184 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 -0.9542 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 1.1556 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 0.3899 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 0.8534 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 -1.8475 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4163 -1.8497 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 -2.3613 4.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0428 1.0649 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -1.2312 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -2.6708 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0522 -3.1519 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 -5.0285 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 -4.0731 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 -4.0227 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 -5.5810 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 -6.8045 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 -6.1841 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 -5.1831 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 -6.6246 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -5.0817 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5472 -4.6352 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4931 -4.9183 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0937 -4.2360 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1130 -1.4505 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3127 1.8722 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6091 0.1965 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0926 0.5570 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2480 -0.4458 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7570 2.4153 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4475 4.0403 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7606 4.2674 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8176 5.7220 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4311 5.1544 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8661 6.4080 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8080 6.0653 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7903 5.0477 3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5144 2.5624 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2355 3.1854 3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4811 3.2179 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8632 6.6752 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3568 6.5972 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6903 4.9797 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3646 3.5505 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 4.5899 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5498 4.9219 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1870 3.0112 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6613 2.6479 -3.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 2.3865 -4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4199 0.5285 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8006 0.8401 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 1.2911 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1998 -0.4476 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 0.9966 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
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23124 1 0 0 0 0
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89198 1 0 0 0 0
89199 1 0 0 0 0
M END
3D MOL for NP0006858 (Orfamide C)
RDKit 3D
199199 0 0 0 0 0 0 0 0999 V2000
16.7239 0.7555 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5374 2.2234 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1712 2.4969 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.7281 0.6993 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7350 0.4820 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
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89199 1 0
M END
3D SDF for NP0006858 (Orfamide C)
Mrv1652307012119073D
199199 0 0 0 0 999 V2000
16.7239 0.7555 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5374 2.2234 0.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1712 2.4969 -0.8826 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8924 1.7270 -1.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8608 2.1406 -0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4876 1.6525 -0.3702 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1283 0.2453 -0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6265 -0.6303 0.7335 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8866 -1.9115 0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.7238 -3.1503 -0.9872 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5498 -2.2528 -1.2462 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.2913 -1.0685 -1.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0634 -0.6846 -0.7011 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5636 1.0011 -0.8017 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1390 1.4769 0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1502 0.9582 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2501 2.5058 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8004 -0.2899 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6852 0.3466 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3575 0.0784 -0.3492 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4537 0.0617 1.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6144 -1.2952 1.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7837 -1.2519 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0788 -0.6214 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3085 -3.8918 0.8132 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 -3.4453 0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1898 -4.5551 -0.5197 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5061 -5.8135 0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3487 -5.7079 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3240 -6.7415 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -2.5022 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7772 -2.5627 2.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 -1.5597 0.8900 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6649 -1.5317 0.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3460 -2.7726 1.4029 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7286 -2.6564 1.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1831 -1.3900 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3557 -1.9518 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3229 -0.8008 -1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7054 0.6121 -1.4010 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1243 0.8340 -1.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9762 0.7337 -0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0662 -0.4635 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4447 1.9737 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6195 1.5146 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4905 0.9411 -1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3646 2.6720 -0.3998 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7424 4.0476 -0.5944 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6801 4.6195 0.3559 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4739 4.7213 1.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3721 5.5728 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4162 3.3367 2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5637 4.7756 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4180 4.5089 -2.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6105 5.6238 -0.6023 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3791 5.5711 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1319 4.5992 1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7886 4.8251 1.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 5.6087 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 6.8189 -1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 4.6031 -1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 3.1890 -1.0617 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1866 2.5599 -2.1078 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7083 2.9339 -3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 1.0801 -1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 2.6607 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 3.4618 -1.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 1.4198 -0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 0.7257 0.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5608 0.1604 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7281 0.6993 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7350 0.4820 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8964 0.1657 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5523 2.7076 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8833 2.7095 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9471 2.2747 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8798 3.5776 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1221 0.6575 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6203 2.0370 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3087 1.8968 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8165 3.2876 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9270 2.2506 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0958 2.0512 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5925 -0.2180 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0474 0.1455 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6855 -0.1099 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7057 -0.9331 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4549 -2.5666 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9139 -1.7660 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1080 -3.7353 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5428 -3.1229 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8522 -1.5037 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3517 -3.2351 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7147 -0.6025 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4695 -0.7674 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2240 0.9671 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6358 1.4572 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8688 2.4275 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2751 -0.1285 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8780 1.2316 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1337 1.4116 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4008 2.7789 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8335 3.4620 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 2.1184 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 -0.9542 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 1.1556 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 0.3899 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 0.8534 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 -1.8475 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4163 -1.8497 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 -2.3613 4.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0428 1.0649 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -1.2312 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -2.6708 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0522 -3.1519 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 -5.0285 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 -4.0731 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 -4.0227 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 -5.5810 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 -6.8045 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 -6.1841 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 -5.1831 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 -6.6246 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -5.0817 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5472 -4.6352 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0468 -2.8402 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -4.9183 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0937 -4.2360 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1913 -6.3886 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4584 -5.9064 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1015 -6.5811 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3249 -4.7581 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9383 -6.9205 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 -6.4033 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 -7.7893 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8793 -0.5058 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0756 -0.7142 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0608 -2.8636 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0726 -3.6601 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2209 -3.1172 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1130 -1.4505 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5940 0.6164 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3127 1.8722 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6091 0.1965 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0926 0.5570 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9843 -0.3531 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1711 -1.4331 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2480 -0.4458 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7570 2.4153 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3396 1.6657 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9012 2.7219 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6808 2.5739 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4475 4.0403 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7606 4.2674 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8176 5.7220 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4311 5.1544 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8661 6.4080 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8080 6.0653 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7903 5.0477 3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5144 2.5624 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2355 3.1854 3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4811 3.2179 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8632 6.6752 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3568 6.5972 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6903 4.9797 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3646 3.5505 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 4.5899 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5498 4.9219 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 2.8042 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 3.0112 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 4.0191 -3.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6613 2.6479 -3.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 2.3865 -4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4199 0.5285 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0302 0.6523 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8006 0.8401 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 1.2911 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -0.5139 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1998 -0.4476 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 0.9966 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
16 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 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
37 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
45 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
53 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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 1 0 0 0 0
61 63 1 0 0 0 0
59 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 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
69 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
75 78 1 0 0 0 0
78 79 2 0 0 0 0
78 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
82 84 1 0 0 0 0
81 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 33 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
2 93 1 0 0 0 0
2 94 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
5 99 1 0 0 0 0
5100 1 0 0 0 0
6101 1 0 0 0 0
6102 1 0 0 0 0
7103 1 0 0 0 0
7104 1 0 0 0 0
8105 1 0 0 0 0
8106 1 0 0 0 0
9107 1 0 0 0 0
9108 1 0 0 0 0
10109 1 1 0 0 0
11110 1 0 0 0 0
12111 1 0 0 0 0
12112 1 0 0 0 0
15113 1 0 0 0 0
16114 1 0 0 0 0
17115 1 0 0 0 0
17116 1 0 0 0 0
18117 1 6 0 0 0
19118 1 0 0 0 0
19119 1 0 0 0 0
19120 1 0 0 0 0
20121 1 0 0 0 0
20122 1 0 0 0 0
20123 1 0 0 0 0
23124 1 0 0 0 0
24125 1 6 0 0 0
25126 1 0 0 0 0
25127 1 0 0 0 0
26128 1 0 0 0 0
26129 1 0 0 0 0
29130 1 0 0 0 0
32131 1 0 0 0 0
33132 1 1 0 0 0
36133 1 0 0 0 0
37134 1 1 0 0 0
38135 1 6 0 0 0
39136 1 0 0 0 0
39137 1 0 0 0 0
39138 1 0 0 0 0
40139 1 0 0 0 0
40140 1 0 0 0 0
41141 1 0 0 0 0
41142 1 0 0 0 0
41143 1 0 0 0 0
44144 1 0 0 0 0
45145 1 6 0 0 0
46146 1 0 0 0 0
46147 1 0 0 0 0
47148 1 6 0 0 0
48149 1 0 0 0 0
48150 1 0 0 0 0
48151 1 0 0 0 0
49152 1 0 0 0 0
49153 1 0 0 0 0
49154 1 0 0 0 0
52155 1 0 0 0 0
53156 1 1 0 0 0
54157 1 0 0 0 0
54158 1 0 0 0 0
55159 1 0 0 0 0
58160 1 0 0 0 0
59161 1 6 0 0 0
60162 1 0 0 0 0
60163 1 0 0 0 0
61164 1 6 0 0 0
62165 1 0 0 0 0
62166 1 0 0 0 0
62167 1 0 0 0 0
63168 1 0 0 0 0
63169 1 0 0 0 0
63170 1 0 0 0 0
66171 1 0 0 0 0
67172 1 6 0 0 0
68173 1 0 0 0 0
68174 1 0 0 0 0
69175 1 1 0 0 0
70176 1 0 0 0 0
70177 1 0 0 0 0
70178 1 0 0 0 0
71179 1 0 0 0 0
71180 1 0 0 0 0
71181 1 0 0 0 0
74182 1 0 0 0 0
75183 1 1 0 0 0
76184 1 0 0 0 0
76185 1 0 0 0 0
77186 1 0 0 0 0
80187 1 0 0 0 0
81188 1 1 0 0 0
82189 1 1 0 0 0
83190 1 0 0 0 0
83191 1 0 0 0 0
83192 1 0 0 0 0
84193 1 0 0 0 0
84194 1 0 0 0 0
84195 1 0 0 0 0
88196 1 1 0 0 0
89197 1 0 0 0 0
89198 1 0 0 0 0
89199 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006858
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H110N10O17/c1-15-17-18-19-20-21-22-23-40(75)30-48(76)63-42(26-33(3)4)54(80)64-41(24-25-49(77)78)53(79)72-52-39(14)89-62(88)50(37(11)12)70-59(85)47(32-74)69-56(82)44(28-35(7)8)65-55(81)43(27-34(5)6)66-58(84)46(31-73)68-57(83)45(29-36(9)10)67-60(86)51(38(13)16-2)71-61(52)87/h33-47,50-52,73-75H,15-32H2,1-14H3,(H,63,76)(H,64,80)(H,65,81)(H,66,84)(H,67,86)(H,68,83)(H,69,82)(H,70,85)(H,71,87)(H,72,79)(H,77,78)/t38-,39-,40-,41+,42-,43-,44-,45-,46+,47-,50-,51+,52-/m0/s1
> <INCHI_KEY>
STDTUHSFISWYFO-UHFFFAOYSA-N
> <FORMULA>
C62H110N10O17
> <MOLECULAR_WEIGHT>
1267.615
> <EXACT_MASS>
1266.805042122
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
199
> <JCHEM_AVERAGE_POLARIZABILITY>
140.26118295664207
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(3S,6S,15R,18S,21R,24S,25S)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxydodecanamido]-4-methylpentanamido]butanoic acid
> <ALOGPS_LOGP>
2.21
> <JCHEM_LOGP>
2.7054723546666697
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.235799130353692
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9006051269618527
> <JCHEM_POLAR_SURFACE_AREA>
415.2899999999999
> <JCHEM_REFRACTIVITY>
326.8038000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(3S,6S,15R,18S,21R,24S,25S)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-3-isopropyl-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxydodecanamido]-4-methylpentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006858 (Orfamide C)
RDKit 3D
199199 0 0 0 0 0 0 0 0999 V2000
16.7239 0.7555 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5374 2.2234 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1712 2.4969 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8924 1.7270 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006858 (Orfamide C)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 16.724 0.756 0.854 0.00 0.00 C+0 HETATM 2 C UNK 0 16.537 2.223 0.538 0.00 0.00 C+0 HETATM 3 C UNK 0 16.171 2.497 -0.883 0.00 0.00 C+0 HETATM 4 C UNK 0 14.892 1.727 -1.278 0.00 0.00 C+0 HETATM 5 C UNK 0 13.861 2.141 -0.280 0.00 0.00 C+0 HETATM 6 C UNK 0 12.488 1.653 -0.370 0.00 0.00 C+0 HETATM 7 C UNK 0 12.128 0.245 -0.361 0.00 0.00 C+0 HETATM 8 C UNK 0 12.627 -0.630 0.734 0.00 0.00 C+0 HETATM 9 C UNK 0 11.887 -1.912 0.868 0.00 0.00 C+0 HETATM 10 C UNK 0 11.607 -2.767 -0.299 0.00 0.00 C+0 HETATM 11 O UNK 0 12.724 -3.150 -0.987 0.00 0.00 O+0 HETATM 12 C UNK 0 10.550 -2.253 -1.246 0.00 0.00 C+0 HETATM 13 C UNK 0 9.259 -2.013 -0.597 0.00 0.00 C+0 HETATM 14 O UNK 0 8.927 -2.639 0.443 0.00 0.00 O+0 HETATM 15 N UNK 0 8.291 -1.069 -1.094 0.00 0.00 N+0 HETATM 16 C UNK 0 7.063 -0.685 -0.701 0.00 0.00 C+0 HETATM 17 C UNK 0 7.564 1.001 -0.802 0.00 0.00 C+0 HETATM 18 C UNK 0 8.139 1.477 0.393 0.00 0.00 C+0 HETATM 19 C UNK 0 9.150 0.958 1.284 0.00 0.00 C+0 HETATM 20 C UNK 0 7.250 2.506 1.168 0.00 0.00 C+0 HETATM 21 C UNK 0 5.800 -0.290 -0.298 0.00 0.00 C+0 HETATM 22 O UNK 0 5.685 0.347 0.848 0.00 0.00 O+0 HETATM 23 N UNK 0 4.524 -0.460 -0.940 0.00 0.00 N+0 HETATM 24 C UNK 0 3.357 0.078 -0.349 0.00 0.00 C+0 HETATM 25 C UNK 0 3.454 0.062 1.224 0.00 0.00 C+0 HETATM 26 C UNK 0 3.614 -1.295 1.756 0.00 0.00 C+0 HETATM 27 C UNK 0 3.784 -1.252 3.256 0.00 0.00 C+0 HETATM 28 O UNK 0 3.789 -0.146 3.874 0.00 0.00 O+0 HETATM 29 O UNK 0 3.935 -2.407 3.995 0.00 0.00 O+0 HETATM 30 C UNK 0 2.079 -0.621 -0.560 0.00 0.00 C+0 HETATM 31 O UNK 0 2.072 -1.770 -1.053 0.00 0.00 O+0 HETATM 32 N UNK 0 0.903 0.020 -0.198 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.446 -0.437 -0.185 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.948 -1.074 -1.433 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.898 -0.419 -2.487 0.00 0.00 O+0 HETATM 36 N UNK 0 -1.471 -2.410 -1.442 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.117 -3.437 -0.476 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.992 -4.776 -1.204 0.00 0.00 C+0 HETATM 39 C UNK 0 0.077 -4.602 -2.277 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.553 -5.878 -0.312 0.00 0.00 C+0 HETATM 41 C UNK 0 0.778 -5.626 0.328 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.966 -3.556 0.691 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.375 -3.297 1.835 0.00 0.00 O+0 HETATM 44 N UNK 0 -3.309 -3.892 0.813 0.00 0.00 N+0 HETATM 45 C UNK 0 -4.532 -3.445 0.165 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.190 -4.555 -0.520 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.506 -5.814 0.240 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.349 -5.708 1.442 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.324 -6.742 0.342 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.237 -2.502 1.006 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.777 -2.563 2.252 0.00 0.00 O+0 HETATM 52 N UNK 0 -6.232 -1.560 0.890 0.00 0.00 N+0 HETATM 53 C UNK 0 -7.665 -1.532 0.767 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.346 -2.773 1.403 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.729 -2.656 1.289 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.183 -1.390 -0.623 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.356 -1.952 -1.462 0.00 0.00 O+0 HETATM 58 N UNK 0 -9.323 -0.801 -1.125 0.00 0.00 N+0 HETATM 59 C UNK 0 -9.705 0.612 -1.401 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.124 0.834 -1.264 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.976 0.734 -0.125 0.00 0.00 C+0 HETATM 62 C UNK 0 -12.066 -0.464 0.737 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.445 1.974 0.606 0.00 0.00 C+0 HETATM 64 C UNK 0 -8.620 1.515 -1.064 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.490 0.941 -1.651 0.00 0.00 O+0 HETATM 66 N UNK 0 -8.365 2.672 -0.400 0.00 0.00 N+0 HETATM 67 C UNK 0 -8.742 4.048 -0.594 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.680 4.620 0.356 0.00 0.00 C+0 HETATM 69 C UNK 0 -9.474 4.721 1.798 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.372 5.573 2.337 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.416 3.337 2.465 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.564 4.776 -1.104 0.00 0.00 C+0 HETATM 73 O UNK 0 -7.418 4.509 -2.415 0.00 0.00 O+0 HETATM 74 N UNK 0 -6.611 5.624 -0.602 0.00 0.00 N+0 HETATM 75 C UNK 0 -5.379 5.571 0.082 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.132 4.599 1.162 0.00 0.00 C+0 HETATM 77 O UNK 0 -3.789 4.825 1.594 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.177 5.609 -0.802 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.865 6.819 -1.205 0.00 0.00 O+0 HETATM 80 N UNK 0 -3.354 4.603 -1.248 0.00 0.00 N+0 HETATM 81 C UNK 0 -3.289 3.189 -1.062 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.187 2.560 -2.108 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.708 2.934 -3.480 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.370 1.080 -1.948 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.910 2.661 -1.347 0.00 0.00 C+0 HETATM 86 O UNK 0 -1.141 3.462 -1.935 0.00 0.00 O+0 HETATM 87 O UNK 0 -1.587 1.420 -0.980 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.369 0.726 0.178 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.561 0.160 0.885 0.00 0.00 C+0 HETATM 90 H UNK 0 16.728 0.699 1.987 0.00 0.00 H+0 HETATM 91 H UNK 0 17.735 0.482 0.500 0.00 0.00 H+0 HETATM 92 H UNK 0 15.896 0.166 0.483 0.00 0.00 H+0 HETATM 93 H UNK 0 17.552 2.708 0.731 0.00 0.00 H+0 HETATM 94 H UNK 0 15.883 2.709 1.293 0.00 0.00 H+0 HETATM 95 H UNK 0 16.947 2.275 -1.605 0.00 0.00 H+0 HETATM 96 H UNK 0 15.880 3.578 -0.991 0.00 0.00 H+0 HETATM 97 H UNK 0 15.122 0.658 -1.299 0.00 0.00 H+0 HETATM 98 H UNK 0 14.620 2.037 -2.302 0.00 0.00 H+0 HETATM 99 H UNK 0 14.309 1.897 0.762 0.00 0.00 H+0 HETATM 100 H UNK 0 13.816 3.288 -0.220 0.00 0.00 H+0 HETATM 101 H UNK 0 11.927 2.251 0.409 0.00 0.00 H+0 HETATM 102 H UNK 0 12.096 2.051 -1.383 0.00 0.00 H+0 HETATM 103 H UNK 0 12.592 -0.218 -1.331 0.00 0.00 H+0 HETATM 104 H UNK 0 11.047 0.146 -0.471 0.00 0.00 H+0 HETATM 105 H UNK 0 12.685 -0.110 1.718 0.00 0.00 H+0 HETATM 106 H UNK 0 13.706 -0.933 0.471 0.00 0.00 H+0 HETATM 107 H UNK 0 12.455 -2.567 1.646 0.00 0.00 H+0 HETATM 108 H UNK 0 10.914 -1.766 1.428 0.00 0.00 H+0 HETATM 109 H UNK 0 11.108 -3.735 0.149 0.00 0.00 H+0 HETATM 110 H UNK 0 13.543 -3.123 -0.470 0.00 0.00 H+0 HETATM 111 H UNK 0 10.852 -1.504 -1.949 0.00 0.00 H+0 HETATM 112 H UNK 0 10.352 -3.235 -1.903 0.00 0.00 H+0 HETATM 113 H UNK 0 8.715 -0.603 -2.008 0.00 0.00 H+0 HETATM 114 H UNK 0 7.470 -0.767 0.575 0.00 0.00 H+0 HETATM 115 H UNK 0 8.224 0.967 -1.665 0.00 0.00 H+0 HETATM 116 H UNK 0 6.636 1.457 -1.100 0.00 0.00 H+0 HETATM 117 H UNK 0 8.869 2.428 -0.104 0.00 0.00 H+0 HETATM 118 H UNK 0 9.275 -0.129 1.295 0.00 0.00 H+0 HETATM 119 H UNK 0 8.878 1.232 2.400 0.00 0.00 H+0 HETATM 120 H UNK 0 10.134 1.412 1.229 0.00 0.00 H+0 HETATM 121 H UNK 0 6.401 2.779 0.530 0.00 0.00 H+0 HETATM 122 H UNK 0 7.833 3.462 1.340 0.00 0.00 H+0 HETATM 123 H UNK 0 7.049 2.118 2.158 0.00 0.00 H+0 HETATM 124 H UNK 0 4.505 -0.954 -1.825 0.00 0.00 H+0 HETATM 125 H UNK 0 3.291 1.156 -0.558 0.00 0.00 H+0 HETATM 126 H UNK 0 2.352 0.390 1.496 0.00 0.00 H+0 HETATM 127 H UNK 0 4.035 0.853 1.596 0.00 0.00 H+0 HETATM 128 H UNK 0 2.634 -1.847 1.560 0.00 0.00 H+0 HETATM 129 H UNK 0 4.416 -1.850 1.302 0.00 0.00 H+0 HETATM 130 H UNK 0 4.451 -2.361 4.888 0.00 0.00 H+0 HETATM 131 H UNK 0 1.043 1.065 0.122 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.451 -1.231 0.618 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.143 -2.671 -2.179 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.052 -3.152 -0.181 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.918 -5.029 -1.731 0.00 0.00 H+0 HETATM 136 H UNK 0 0.972 -4.073 -1.921 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.314 -4.023 -3.136 0.00 0.00 H+0 HETATM 138 H UNK 0 0.391 -5.581 -2.718 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.401 -6.805 -0.940 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.324 -6.184 0.459 0.00 0.00 H+0 HETATM 141 H UNK 0 1.473 -5.183 -0.371 0.00 0.00 H+0 HETATM 142 H UNK 0 1.209 -6.625 0.613 0.00 0.00 H+0 HETATM 143 H UNK 0 0.703 -5.082 1.288 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.547 -4.635 1.583 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.047 -2.840 -0.735 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.493 -4.918 -1.353 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.094 -4.236 -1.101 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.191 -6.389 -0.523 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.458 -5.906 1.235 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.101 -6.581 2.133 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.325 -4.758 1.988 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.938 -6.920 1.359 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.503 -6.403 -0.376 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.556 -7.789 -0.050 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.879 -0.506 0.899 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.076 -0.714 1.438 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.061 -2.864 2.449 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.073 -3.660 0.784 0.00 0.00 H+0 HETATM 159 H UNK 0 -10.221 -3.117 2.041 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.113 -1.450 -1.419 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.594 0.616 -2.610 0.00 0.00 H+0 HETATM 162 H UNK 0 -11.313 1.872 -1.732 0.00 0.00 H+0 HETATM 163 H UNK 0 -11.609 0.197 -2.129 0.00 0.00 H+0 HETATM 164 H UNK 0 -13.093 0.557 -0.707 0.00 0.00 H+0 HETATM 165 H UNK 0 -12.984 -0.353 1.406 0.00 0.00 H+0 HETATM 166 H UNK 0 -12.171 -1.433 0.254 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.248 -0.446 1.543 0.00 0.00 H+0 HETATM 168 H UNK 0 -11.757 2.415 1.301 0.00 0.00 H+0 HETATM 169 H UNK 0 -13.340 1.666 1.266 0.00 0.00 H+0 HETATM 170 H UNK 0 -12.901 2.722 -0.096 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.681 2.574 0.441 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.447 4.040 -1.583 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.761 4.267 0.184 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.818 5.722 0.002 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.431 5.154 2.229 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.866 6.408 2.945 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.808 6.065 1.562 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.790 5.048 3.125 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.514 2.562 1.699 0.00 0.00 H+0 HETATM 180 H UNK 0 -10.236 3.185 3.192 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.481 3.218 3.075 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.863 6.675 -0.848 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.357 6.597 0.661 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.690 4.980 2.082 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.365 3.551 0.992 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.699 4.590 2.519 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.550 4.922 -1.921 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.508 2.804 -0.053 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.187 3.011 -1.954 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.889 4.019 -3.604 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.661 2.648 -3.581 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.334 2.386 -4.229 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.420 0.529 -1.968 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.030 0.652 -2.721 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.801 0.840 -0.932 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.800 1.291 0.961 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.168 -0.514 1.702 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.200 -0.448 0.247 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.065 0.997 1.420 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 1 3 93 94 CONECT 3 2 4 95 96 CONECT 4 3 5 97 98 CONECT 5 4 6 99 100 CONECT 6 5 7 101 102 CONECT 7 6 8 103 104 CONECT 8 7 9 105 106 CONECT 9 8 10 107 108 CONECT 10 9 11 12 109 CONECT 11 10 110 CONECT 12 10 13 111 112 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 113 CONECT 16 15 17 21 114 CONECT 17 16 18 115 116 CONECT 18 17 19 20 117 CONECT 19 18 118 119 120 CONECT 20 18 121 122 123 CONECT 21 16 22 23 CONECT 22 21 CONECT 23 21 24 124 CONECT 24 23 25 30 125 CONECT 25 24 26 126 127 CONECT 26 25 27 128 129 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 130 CONECT 30 24 31 32 CONECT 31 30 CONECT 32 30 33 131 CONECT 33 32 34 88 132 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 133 CONECT 37 36 38 42 134 CONECT 38 37 39 40 135 CONECT 39 38 136 137 138 CONECT 40 38 41 139 140 CONECT 41 40 141 142 143 CONECT 42 37 43 44 CONECT 43 42 CONECT 44 42 45 144 CONECT 45 44 46 50 145 CONECT 46 45 47 146 147 CONECT 47 46 48 49 148 CONECT 48 47 149 150 151 CONECT 49 47 152 153 154 CONECT 50 45 51 52 CONECT 51 50 CONECT 52 50 53 155 CONECT 53 52 54 56 156 CONECT 54 53 55 157 158 CONECT 55 54 159 CONECT 56 53 57 58 CONECT 57 56 CONECT 58 56 59 160 CONECT 59 58 60 64 161 CONECT 60 59 61 162 163 CONECT 61 60 62 63 164 CONECT 62 61 165 166 167 CONECT 63 61 168 169 170 CONECT 64 59 65 66 CONECT 65 64 CONECT 66 64 67 171 CONECT 67 66 68 72 172 CONECT 68 67 69 173 174 CONECT 69 68 70 71 175 CONECT 70 69 176 177 178 CONECT 71 69 179 180 181 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 75 182 CONECT 75 74 76 78 183 CONECT 76 75 77 184 185 CONECT 77 76 186 CONECT 78 75 79 80 CONECT 79 78 CONECT 80 78 81 187 CONECT 81 80 82 85 188 CONECT 82 81 83 84 189 CONECT 83 82 190 191 192 CONECT 84 82 193 194 195 CONECT 85 81 86 87 CONECT 86 85 CONECT 87 85 88 CONECT 88 87 89 33 196 CONECT 89 88 197 198 199 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 2 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 5 CONECT 100 5 CONECT 101 6 CONECT 102 6 CONECT 103 7 CONECT 104 7 CONECT 105 8 CONECT 106 8 CONECT 107 9 CONECT 108 9 CONECT 109 10 CONECT 110 11 CONECT 111 12 CONECT 112 12 CONECT 113 15 CONECT 114 16 CONECT 115 17 CONECT 116 17 CONECT 117 18 CONECT 118 19 CONECT 119 19 CONECT 120 19 CONECT 121 20 CONECT 122 20 CONECT 123 20 CONECT 124 23 CONECT 125 24 CONECT 126 25 CONECT 127 25 CONECT 128 26 CONECT 129 26 CONECT 130 29 CONECT 131 32 CONECT 132 33 CONECT 133 36 CONECT 134 37 CONECT 135 38 CONECT 136 39 CONECT 137 39 CONECT 138 39 CONECT 139 40 CONECT 140 40 CONECT 141 41 CONECT 142 41 CONECT 143 41 CONECT 144 44 CONECT 145 45 CONECT 146 46 CONECT 147 46 CONECT 148 47 CONECT 149 48 CONECT 150 48 CONECT 151 48 CONECT 152 49 CONECT 153 49 CONECT 154 49 CONECT 155 52 CONECT 156 53 CONECT 157 54 CONECT 158 54 CONECT 159 55 CONECT 160 58 CONECT 161 59 CONECT 162 60 CONECT 163 60 CONECT 164 61 CONECT 165 62 CONECT 166 62 CONECT 167 62 CONECT 168 63 CONECT 169 63 CONECT 170 63 CONECT 171 66 CONECT 172 67 CONECT 173 68 CONECT 174 68 CONECT 175 69 CONECT 176 70 CONECT 177 70 CONECT 178 70 CONECT 179 71 CONECT 180 71 CONECT 181 71 CONECT 182 74 CONECT 183 75 CONECT 184 76 CONECT 185 76 CONECT 186 77 CONECT 187 80 CONECT 188 81 CONECT 189 82 CONECT 190 83 CONECT 191 83 CONECT 192 83 CONECT 193 84 CONECT 194 84 CONECT 195 84 CONECT 196 88 CONECT 197 89 CONECT 198 89 CONECT 199 89 MASTER 0 0 0 0 0 0 0 0 199 0 398 0 END SMILES for NP0006858 (Orfamide C)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0006858 (Orfamide C)InChI=1S/C62H110N10O17/c1-15-17-18-19-20-21-22-23-40(75)30-48(76)63-42(26-33(3)4)54(80)64-41(24-25-49(77)78)53(79)72-52-39(14)89-62(88)50(37(11)12)70-59(85)47(32-74)69-56(82)44(28-35(7)8)65-55(81)43(27-34(5)6)66-58(84)46(31-73)68-57(83)45(29-36(9)10)67-60(86)51(38(13)16-2)71-61(52)87/h33-47,50-52,73-75H,15-32H2,1-14H3,(H,63,76)(H,64,80)(H,65,81)(H,66,84)(H,67,86)(H,68,83)(H,69,82)(H,70,85)(H,71,87)(H,72,79)(H,77,78)/t38-,39-,40-,41+,42-,43-,44-,45-,46+,47-,50-,51+,52-/m0/s1 3D Structure for NP0006858 (Orfamide C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H110N10O17 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1267.6150 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1266.80504 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(3S,6S,15R,18S,21R,24S,25S)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxydodecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(3S,6S,15R,18S,21R,24S,25S)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-3-isopropyl-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxydodecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(NC1=O)C(C)CC)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H110N10O17/c1-15-17-18-19-20-21-22-23-40(75)30-48(76)63-42(26-33(3)4)54(80)64-41(24-25-49(77)78)53(79)72-52-39(14)89-62(88)50(37(11)12)70-59(85)47(32-74)69-56(82)44(28-35(7)8)65-55(81)43(27-34(5)6)66-58(84)46(31-73)68-57(83)45(29-36(9)10)67-60(86)51(38(13)16-2)71-61(52)87/h33-47,50-52,73-75H,15-32H2,1-14H3,(H,63,76)(H,64,80)(H,65,81)(H,66,84)(H,67,86)(H,68,83)(H,69,82)(H,70,85)(H,71,87)(H,72,79)(H,77,78) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | STDTUHSFISWYFO-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA005175 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444488 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 137628537 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
