Showing NP-Card for Clonostachysin B (NP0005822)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:58:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005822 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Clonostachysin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Clonostachysin B is found in Clonostachys and Clonostachys rogersoniana. Based on a literature review very few articles have been published on (3S,6S,9S,12S,15S,18S,24S,29aS)-9,15-bis[(2S)-butan-2-yl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,20H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005822 (Clonostachysin B)
Mrv1652307012118053D
162164 0 0 0 0 999 V2000
0.8730 5.4209 -3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 4.2777 -3.6179 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8595 3.9779 -2.6829 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6575 2.7796 -3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 3.4803 -1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7926 3.3018 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 4.3872 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 2.2073 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6682 1.6928 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 1.4535 1.1605 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7807 2.3561 2.3895 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9982 3.1149 2.7790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6314 3.9609 4.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1997 2.3201 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 0.6499 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 1.2470 0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 -0.7667 1.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 -1.4566 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 -1.6140 0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2357 -2.6908 1.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1781 -3.5246 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 -1.9855 2.2018 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7364 -3.0168 3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 -1.9090 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -0.8236 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 -3.0120 -1.8350 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6330 -2.8596 -3.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -4.3086 -1.6801 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3965 -5.4116 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -4.6618 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 -5.3352 0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -4.3891 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -5.4152 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 -3.2326 -0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2564 -3.3560 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 -2.9372 -2.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -3.8285 -1.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 -4.5814 -2.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -3.7464 -0.7811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5823 -3.0834 0.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9263 -3.1163 1.2448 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7969 -2.4328 2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2219 -4.5772 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 -3.4791 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 -4.6226 -1.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7134 -2.3741 -1.9017 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1866 -2.2423 -1.6607 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2686 -0.8169 -1.1572 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5205 -0.1648 -2.2996 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4265 -1.1706 -2.6136 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0983 -0.5892 -2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 -1.3809 -3.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 0.6120 -2.1780 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 1.4479 -3.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3900 1.1940 -0.8887 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3571 0.8528 0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9695 1.5656 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 1.0165 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 1.6831 3.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 2.9513 3.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 3.6421 4.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5022 4.9520 5.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1179 3.5057 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4540 2.8266 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 1.1170 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 -0.0791 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 2.1879 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 3.3285 -0.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9112 4.3462 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3372 4.0361 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 4.3890 1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 4.3601 -0.5467 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 5.7180 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 6.3372 -3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 5.2398 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 5.7329 -4.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 4.4658 -4.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 3.3725 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 4.7983 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 1.8644 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 2.7195 -4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7436 2.9484 -3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 2.5296 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4549 0.9042 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2168 2.5496 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2790 1.2896 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 0.8256 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 1.7317 3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9658 3.0810 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 3.8464 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 4.7772 3.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 4.3184 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 3.2470 4.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2551 2.2373 4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1568 2.8789 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 1.2893 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8282 -1.2663 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 -2.5054 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -0.9771 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5315 -0.9090 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5086 -3.2697 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2304 -3.1579 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1171 -4.6107 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -3.4627 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -1.3613 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -1.3678 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 -2.4890 3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2401 -3.8139 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 -3.3985 3.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 -1.8208 -3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 -3.1394 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -3.5049 -3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 -4.4034 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -6.3223 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 -5.2126 -3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 -5.6624 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 -4.9790 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8624 -5.9955 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 -6.1260 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8886 -2.8529 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 -2.3918 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 -4.0940 -3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 -4.5082 -3.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -5.6311 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 -4.8766 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 -2.1239 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 -3.7573 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -2.6037 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7885 -1.3498 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7024 -2.7305 3.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 -2.8545 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 -5.1210 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7585 -5.0678 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 -4.6103 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5961 -2.8908 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7042 -2.2543 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7549 -0.6782 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3250 -0.4566 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2732 -0.0552 -3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1540 0.8461 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 -1.4025 -3.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 0.7993 -4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7108 2.0693 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 2.1396 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5844 2.3184 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 1.2620 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3950 -0.2099 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7266 0.0187 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 1.2523 4.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 5.6842 4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 4.9359 4.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 5.3236 6.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 4.4999 2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1208 3.3341 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8494 2.1443 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 3.0893 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4380 5.3465 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3959 4.2715 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 4.2982 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 5.9867 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3675 6.5049 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 5.7990 0.6909 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
10 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
19 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 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
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
39 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 2 0 0 0 0
55 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 5 1 0 0 0 0
50 46 1 0 0 0 0
64 57 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 1 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 6 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 1 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
12 90 1 6 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
14 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
18 99 1 0 0 0 0
19100 1 6 0 0 0
20101 1 1 0 0 0
21102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
27112 1 0 0 0 0
28113 1 6 0 0 0
29114 1 0 0 0 0
29115 1 0 0 0 0
29116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
33119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
38122 1 0 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
39125 1 1 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 6 0 0 0
42129 1 0 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
47135 1 0 0 0 0
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48137 1 0 0 0 0
48138 1 0 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
50141 1 6 0 0 0
54142 1 0 0 0 0
54143 1 0 0 0 0
54144 1 0 0 0 0
55145 1 6 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
62150 1 0 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
63153 1 0 0 0 0
64154 1 0 0 0 0
67155 1 0 0 0 0
68156 1 6 0 0 0
69157 1 0 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
73160 1 0 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
M END
3D MOL for NP0005822 (Clonostachysin B)
RDKit 3D
162164 0 0 0 0 0 0 0 0999 V2000
0.8730 5.4209 -3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 4.2777 -3.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 3.9779 -2.6829 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6575 2.7796 -3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 3.4803 -1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7926 3.3018 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 4.3872 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 2.2073 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6682 1.6928 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 1.4535 1.1605 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7807 2.3561 2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 3.1149 2.7790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6314 3.9609 4.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1997 2.3201 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 0.6499 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 1.2470 0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 -0.7667 1.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 -1.4566 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 -1.6140 0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2357 -2.6908 1.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1781 -3.5246 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 -1.9855 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7364 -3.0168 3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 -1.9090 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -0.8236 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 -3.0120 -1.8350 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6330 -2.8596 -3.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -4.3086 -1.6801 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3965 -5.4116 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -4.6618 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 -5.3352 0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -4.3891 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -5.4152 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 -3.2326 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -3.3560 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 -2.9372 -2.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -3.8285 -1.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 -4.5814 -2.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -3.7464 -0.7811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5823 -3.0834 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 -3.1163 1.2448 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7969 -2.4328 2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2219 -4.5772 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 -3.4791 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
10 15 1 0
15 16 2 0
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17 18 1 0
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20 22 1 0
22 23 1 0
19 24 1 0
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50 46 1 0
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11 88 1 0
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12 90 1 6
13 91 1 0
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20101 1 1
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27110 1 0
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33117 1 0
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33119 1 0
34120 1 0
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40126 1 0
40127 1 0
41128 1 6
42129 1 0
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69159 1 0
73160 1 0
73161 1 0
73162 1 0
M END
3D SDF for NP0005822 (Clonostachysin B)
Mrv1652307012118053D
162164 0 0 0 0 999 V2000
0.8730 5.4209 -3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 4.2777 -3.6179 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8595 3.9779 -2.6829 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6575 2.7796 -3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 3.4803 -1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7926 3.3018 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 4.3872 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 2.2073 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6682 1.6928 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 1.4535 1.1605 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7807 2.3561 2.3895 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9982 3.1149 2.7790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6314 3.9609 4.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1997 2.3201 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 0.6499 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 1.2470 0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 -0.7667 1.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 -1.4566 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 -1.6140 0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2357 -2.6908 1.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1781 -3.5246 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 -1.9855 2.2018 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7364 -3.0168 3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 -1.9090 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -0.8236 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4066 -4.3086 -1.6801 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.7447 -4.6618 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3372 4.0361 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 4.3890 1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 4.3601 -0.5467 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 5.7180 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 6.3372 -3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 5.2398 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 5.7329 -4.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 4.4658 -4.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 3.3725 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2168 2.5496 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2790 1.2896 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 0.8256 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 1.7317 3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9658 3.0810 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 3.8464 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 4.7772 3.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 4.3184 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 3.2470 4.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2551 2.2373 4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1568 2.8789 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 1.2893 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8282 -1.2663 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 -2.5054 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -0.9771 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5315 -0.9090 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5086 -3.2697 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2304 -3.1579 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1171 -4.6107 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -3.4627 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -1.3613 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -1.3678 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 -2.4890 3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2401 -3.8139 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 -3.3985 3.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 -1.8208 -3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5889 5.7990 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
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57 58 2 0 0 0 0
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72 5 1 0 0 0 0
50 46 1 0 0 0 0
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5 83 1 6 0 0 0
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9 85 1 0 0 0 0
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10 87 1 1 0 0 0
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11 89 1 0 0 0 0
12 90 1 6 0 0 0
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13 92 1 0 0 0 0
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14 95 1 0 0 0 0
14 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
18 99 1 0 0 0 0
19100 1 6 0 0 0
20101 1 1 0 0 0
21102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
27112 1 0 0 0 0
28113 1 6 0 0 0
29114 1 0 0 0 0
29115 1 0 0 0 0
29116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
33119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
38122 1 0 0 0 0
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38124 1 0 0 0 0
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40126 1 0 0 0 0
40127 1 0 0 0 0
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42130 1 0 0 0 0
42131 1 0 0 0 0
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43133 1 0 0 0 0
43134 1 0 0 0 0
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73160 1 0 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005822
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([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])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[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])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H89N9O10/c1-19-34(7)45-53(71)57(12)37(10)49(67)56(11)31-44(64)58(13)43(29-33(5)6)52(70)63-27-21-22-40(63)50(68)59(14)41(30-38-23-25-39(73-18)26-24-38)47(65)55-36(9)48(66)61(16)46(35(8)20-2)54(72)60(15)42(28-32(3)4)51(69)62(45)17/h23-26,32-37,40-43,45-46H,19-22,27-31H2,1-18H3,(H,55,65)/t34-,35-,36-,37-,40-,41-,42-,43-,45-,46-/m0/s1
> <INCHI_KEY>
JLHTWKAMOWZDGJ-YWGLPWFXSA-N
> <FORMULA>
C54H89N9O10
> <MOLECULAR_WEIGHT>
1024.359
> <EXACT_MASS>
1023.673240102
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
112.12473878327606
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S,24S,29aS)-9,15-bis[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <ALOGPS_LOGP>
4.24
> <JCHEM_LOGP>
3.1119660063333323
> <ALOGPS_LOGS>
-4.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.320453189646098
> <JCHEM_PKA_STRONGEST_BASIC>
-2.2691858139196284
> <JCHEM_POLAR_SURFACE_AREA>
200.81
> <JCHEM_REFRACTIVITY>
278.7713
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,24S,29aS)-9,15-bis[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005822 (Clonostachysin B)
RDKit 3D
162164 0 0 0 0 0 0 0 0999 V2000
0.8730 5.4209 -3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 4.2777 -3.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 3.9779 -2.6829 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6575 2.7796 -3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 3.4803 -1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7926 3.3018 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 4.3872 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 2.2073 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6682 1.6928 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 1.4535 1.1605 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7807 2.3561 2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 3.1149 2.7790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6314 3.9609 4.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1997 2.3201 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 0.6499 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 1.2470 0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 -0.7667 1.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 -1.4566 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 -1.6140 0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2357 -2.6908 1.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1781 -3.5246 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 -1.9855 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7364 -3.0168 3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 -1.9090 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -0.8236 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6330 -2.8596 -3.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -4.3086 -1.6801 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3965 -5.4116 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -4.6618 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 -5.3352 0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -4.3891 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -5.4152 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 -3.2326 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -3.3560 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1179 3.5057 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4540 2.8266 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 1.1170 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1966 2.1879 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 3.3285 -0.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9112 4.3462 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3372 4.0361 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 4.3890 1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 4.3601 -0.5467 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 5.7180 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 6.3372 -3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 5.2398 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 5.7329 -4.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 4.4658 -4.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 3.3725 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 4.7983 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 1.8644 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 2.7195 -4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7436 2.9484 -3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 2.5296 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4549 0.9042 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2168 2.5496 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2790 1.2896 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 0.8256 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 1.7317 3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9658 3.0810 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 3.8464 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 4.7772 3.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 4.3184 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 3.2470 4.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2551 2.2373 4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1568 2.8789 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 1.2893 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8282 -1.2663 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 -2.5054 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -0.9771 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5315 -0.9090 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5086 -3.2697 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2304 -3.1579 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1171 -4.6107 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -3.4627 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -1.3613 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -1.3678 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 -2.4890 3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2401 -3.8139 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 -3.3985 3.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 -1.8208 -3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 -3.1394 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -3.5049 -3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 -4.4034 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -6.3223 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 -5.2126 -3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 -5.6624 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 -4.9790 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8624 -5.9955 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 -6.1260 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3656 -2.3918 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1019 -2.1239 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 -3.7573 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -2.6037 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1540 0.8461 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3950 -0.2099 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7266 0.0187 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 1.2523 4.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 5.6842 4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 4.9359 4.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 5.3236 6.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 4.4999 2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1208 3.3341 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8494 2.1443 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 3.0893 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4380 5.3465 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3959 4.2715 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 4.2982 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 5.9867 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3675 6.5049 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 5.7990 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
10 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
19 24 1 0
24 25 2 0
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1 76 1 0
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4 80 1 0
4 81 1 0
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5 83 1 6
9 84 1 0
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43133 1 0
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50141 1 6
54142 1 0
54143 1 0
54144 1 0
55145 1 6
56146 1 0
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63153 1 0
64154 1 0
67155 1 0
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69157 1 0
69158 1 0
69159 1 0
73160 1 0
73161 1 0
73162 1 0
M END
PDB for NP0005822 (Clonostachysin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 0.873 5.421 -3.330 0.00 0.00 C+0 HETATM 2 C UNK 0 1.769 4.278 -3.618 0.00 0.00 C+0 HETATM 3 C UNK 0 2.860 3.978 -2.683 0.00 0.00 C+0 HETATM 4 C UNK 0 3.658 2.780 -3.319 0.00 0.00 C+0 HETATM 5 C UNK 0 2.464 3.480 -1.281 0.00 0.00 C+0 HETATM 6 C UNK 0 3.793 3.302 -0.616 0.00 0.00 C+0 HETATM 7 O UNK 0 4.498 4.387 -0.648 0.00 0.00 O+0 HETATM 8 N UNK 0 4.381 2.207 0.004 0.00 0.00 N+0 HETATM 9 C UNK 0 5.668 1.693 -0.593 0.00 0.00 C+0 HETATM 10 C UNK 0 3.987 1.454 1.161 0.00 0.00 C+0 HETATM 11 C UNK 0 3.781 2.356 2.389 0.00 0.00 C+0 HETATM 12 C UNK 0 4.998 3.115 2.779 0.00 0.00 C+0 HETATM 13 C UNK 0 4.631 3.961 4.005 0.00 0.00 C+0 HETATM 14 C UNK 0 6.200 2.320 3.143 0.00 0.00 C+0 HETATM 15 C UNK 0 2.771 0.650 1.044 0.00 0.00 C+0 HETATM 16 O UNK 0 1.676 1.247 0.904 0.00 0.00 O+0 HETATM 17 N UNK 0 2.721 -0.767 1.079 0.00 0.00 N+0 HETATM 18 C UNK 0 1.714 -1.457 1.902 0.00 0.00 C+0 HETATM 19 C UNK 0 3.651 -1.614 0.303 0.00 0.00 C+0 HETATM 20 C UNK 0 4.236 -2.691 1.118 0.00 0.00 C+0 HETATM 21 C UNK 0 5.178 -3.525 0.309 0.00 0.00 C+0 HETATM 22 C UNK 0 5.090 -1.986 2.202 0.00 0.00 C+0 HETATM 23 C UNK 0 5.736 -3.017 3.099 0.00 0.00 C+0 HETATM 24 C UNK 0 3.103 -1.909 -1.016 0.00 0.00 C+0 HETATM 25 O UNK 0 2.565 -0.824 -1.546 0.00 0.00 O+0 HETATM 26 N UNK 0 3.007 -3.012 -1.835 0.00 0.00 N+0 HETATM 27 C UNK 0 3.633 -2.860 -3.198 0.00 0.00 C+0 HETATM 28 C UNK 0 2.407 -4.309 -1.680 0.00 0.00 C+0 HETATM 29 C UNK 0 3.397 -5.412 -2.119 0.00 0.00 C+0 HETATM 30 C UNK 0 1.745 -4.662 -0.449 0.00 0.00 C+0 HETATM 31 O UNK 0 2.488 -5.335 0.378 0.00 0.00 O+0 HETATM 32 N UNK 0 0.427 -4.389 -0.023 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.215 -5.415 0.820 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.375 -3.233 -0.300 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.256 -3.356 -1.466 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.715 -2.937 -2.576 0.00 0.00 O+0 HETATM 37 N UNK 0 -2.541 -3.829 -1.615 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.814 -4.581 -2.875 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.721 -3.746 -0.781 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.582 -3.083 0.526 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.926 -3.116 1.245 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.797 -2.433 2.614 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.222 -4.577 1.543 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.963 -3.479 -1.541 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.477 -4.623 -1.986 0.00 0.00 O+0 HETATM 46 N UNK 0 -5.713 -2.374 -1.902 0.00 0.00 N+0 HETATM 47 C UNK 0 -7.187 -2.242 -1.661 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.269 -0.817 -1.157 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.521 -0.165 -2.300 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.426 -1.171 -2.614 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.098 -0.589 -2.643 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.245 -1.381 -3.254 0.00 0.00 O+0 HETATM 53 N UNK 0 -3.535 0.612 -2.178 0.00 0.00 N+0 HETATM 54 C UNK 0 -2.935 1.448 -3.270 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.390 1.194 -0.889 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.357 0.853 0.178 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.970 1.566 1.421 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.142 1.016 2.376 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.799 1.683 3.533 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.288 2.951 3.772 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.949 3.642 4.942 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.502 4.952 5.107 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.118 3.506 2.815 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.454 2.827 1.659 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.012 1.117 -0.331 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.560 -0.079 -0.242 0.00 0.00 O+0 HETATM 67 N UNK 0 -1.197 2.188 0.088 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.773 3.329 -0.680 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.911 4.346 -0.811 0.00 0.00 C+0 HETATM 70 C UNK 0 0.337 4.036 0.001 0.00 0.00 C+0 HETATM 71 O UNK 0 0.120 4.389 1.212 0.00 0.00 O+0 HETATM 72 N UNK 0 1.605 4.360 -0.547 0.00 0.00 N+0 HETATM 73 C UNK 0 2.136 5.718 -0.330 0.00 0.00 C+0 HETATM 74 H UNK 0 1.439 6.337 -3.038 0.00 0.00 H+0 HETATM 75 H UNK 0 0.133 5.240 -2.563 0.00 0.00 H+0 HETATM 76 H UNK 0 0.305 5.733 -4.247 0.00 0.00 H+0 HETATM 77 H UNK 0 2.193 4.466 -4.657 0.00 0.00 H+0 HETATM 78 H UNK 0 1.105 3.373 -3.798 0.00 0.00 H+0 HETATM 79 H UNK 0 3.590 4.798 -2.653 0.00 0.00 H+0 HETATM 80 H UNK 0 3.392 1.864 -2.760 0.00 0.00 H+0 HETATM 81 H UNK 0 3.439 2.720 -4.397 0.00 0.00 H+0 HETATM 82 H UNK 0 4.744 2.948 -3.183 0.00 0.00 H+0 HETATM 83 H UNK 0 1.939 2.530 -1.475 0.00 0.00 H+0 HETATM 84 H UNK 0 5.455 0.904 -1.307 0.00 0.00 H+0 HETATM 85 H UNK 0 6.217 2.550 -1.010 0.00 0.00 H+0 HETATM 86 H UNK 0 6.279 1.290 0.228 0.00 0.00 H+0 HETATM 87 H UNK 0 4.868 0.826 1.466 0.00 0.00 H+0 HETATM 88 H UNK 0 3.463 1.732 3.257 0.00 0.00 H+0 HETATM 89 H UNK 0 2.966 3.081 2.225 0.00 0.00 H+0 HETATM 90 H UNK 0 5.308 3.846 1.992 0.00 0.00 H+0 HETATM 91 H UNK 0 3.961 4.777 3.736 0.00 0.00 H+0 HETATM 92 H UNK 0 5.571 4.318 4.500 0.00 0.00 H+0 HETATM 93 H UNK 0 4.182 3.247 4.740 0.00 0.00 H+0 HETATM 94 H UNK 0 6.255 2.237 4.270 0.00 0.00 H+0 HETATM 95 H UNK 0 7.157 2.879 2.899 0.00 0.00 H+0 HETATM 96 H UNK 0 6.246 1.289 2.788 0.00 0.00 H+0 HETATM 97 H UNK 0 1.828 -1.266 2.972 0.00 0.00 H+0 HETATM 98 H UNK 0 1.641 -2.505 1.629 0.00 0.00 H+0 HETATM 99 H UNK 0 0.744 -0.977 1.603 0.00 0.00 H+0 HETATM 100 H UNK 0 4.532 -0.909 0.105 0.00 0.00 H+0 HETATM 101 H UNK 0 3.509 -3.270 1.724 0.00 0.00 H+0 HETATM 102 H UNK 0 6.230 -3.158 0.502 0.00 0.00 H+0 HETATM 103 H UNK 0 5.117 -4.611 0.563 0.00 0.00 H+0 HETATM 104 H UNK 0 5.062 -3.463 -0.776 0.00 0.00 H+0 HETATM 105 H UNK 0 5.860 -1.361 1.753 0.00 0.00 H+0 HETATM 106 H UNK 0 4.421 -1.368 2.851 0.00 0.00 H+0 HETATM 107 H UNK 0 6.547 -2.489 3.656 0.00 0.00 H+0 HETATM 108 H UNK 0 6.240 -3.814 2.522 0.00 0.00 H+0 HETATM 109 H UNK 0 5.031 -3.398 3.867 0.00 0.00 H+0 HETATM 110 H UNK 0 3.479 -1.821 -3.570 0.00 0.00 H+0 HETATM 111 H UNK 0 4.704 -3.139 -3.150 0.00 0.00 H+0 HETATM 112 H UNK 0 3.150 -3.505 -3.932 0.00 0.00 H+0 HETATM 113 H UNK 0 1.607 -4.403 -2.495 0.00 0.00 H+0 HETATM 114 H UNK 0 2.747 -6.322 -2.248 0.00 0.00 H+0 HETATM 115 H UNK 0 3.841 -5.213 -3.088 0.00 0.00 H+0 HETATM 116 H UNK 0 4.110 -5.662 -1.341 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.892 -4.979 1.558 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.862 -5.995 0.100 0.00 0.00 H+0 HETATM 119 H UNK 0 0.498 -6.126 1.240 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.889 -2.853 0.633 0.00 0.00 H+0 HETATM 121 H UNK 0 0.366 -2.392 -0.480 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.694 -4.094 -3.375 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.997 -4.508 -3.591 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.022 -5.631 -2.682 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.763 -4.877 -0.443 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.102 -2.124 0.567 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.956 -3.757 1.193 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.727 -2.604 0.738 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.789 -1.350 2.533 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.702 -2.731 3.188 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.922 -2.854 3.158 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.297 -5.121 1.754 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.758 -5.068 0.712 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.907 -4.610 2.417 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.596 -2.891 -0.922 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.704 -2.254 -2.645 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.755 -0.678 -0.197 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.325 -0.457 -1.121 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.273 -0.055 -3.117 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.154 0.846 -2.110 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.701 -1.403 -3.744 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.405 0.799 -4.005 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.711 2.069 -3.761 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.186 2.140 -2.895 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.584 2.318 -1.061 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.394 1.262 -0.020 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.395 -0.210 0.432 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.727 0.019 2.242 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.145 1.252 4.290 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.041 5.684 4.418 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.614 4.936 4.977 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.324 5.324 6.140 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.504 4.500 2.992 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.121 3.334 0.942 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.849 2.144 1.096 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.436 3.089 -1.712 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.438 5.346 -0.783 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.396 4.271 -1.805 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.586 4.298 0.040 0.00 0.00 H+0 HETATM 160 H UNK 0 2.874 5.987 -1.125 0.00 0.00 H+0 HETATM 161 H UNK 0 1.367 6.505 -0.387 0.00 0.00 H+0 HETATM 162 H UNK 0 2.589 5.799 0.691 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 5 79 CONECT 4 3 80 81 82 CONECT 5 3 6 72 83 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 84 85 86 CONECT 10 8 11 15 87 CONECT 11 10 12 88 89 CONECT 12 11 13 14 90 CONECT 13 12 91 92 93 CONECT 14 12 94 95 96 CONECT 15 10 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 97 98 99 CONECT 19 17 20 24 100 CONECT 20 19 21 22 101 CONECT 21 20 102 103 104 CONECT 22 20 23 105 106 CONECT 23 22 107 108 109 CONECT 24 19 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 110 111 112 CONECT 28 26 29 30 113 CONECT 29 28 114 115 116 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 117 118 119 CONECT 34 32 35 120 121 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 122 123 124 CONECT 39 37 40 44 125 CONECT 40 39 41 126 127 CONECT 41 40 42 43 128 CONECT 42 41 129 130 131 CONECT 43 41 132 133 134 CONECT 44 39 45 46 CONECT 45 44 CONECT 46 44 47 50 CONECT 47 46 48 135 136 CONECT 48 47 49 137 138 CONECT 49 48 50 139 140 CONECT 50 49 51 46 141 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 CONECT 54 53 142 143 144 CONECT 55 53 56 65 145 CONECT 56 55 57 146 147 CONECT 57 56 58 64 CONECT 58 57 59 148 CONECT 59 58 60 149 CONECT 60 59 61 63 CONECT 61 60 62 CONECT 62 61 150 151 152 CONECT 63 60 64 153 CONECT 64 63 57 154 CONECT 65 55 66 67 CONECT 66 65 CONECT 67 65 68 155 CONECT 68 67 69 70 156 CONECT 69 68 157 158 159 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 5 CONECT 73 72 160 161 162 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 9 CONECT 85 9 CONECT 86 9 CONECT 87 10 CONECT 88 11 CONECT 89 11 CONECT 90 12 CONECT 91 13 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 14 CONECT 96 14 CONECT 97 18 CONECT 98 18 CONECT 99 18 CONECT 100 19 CONECT 101 20 CONECT 102 21 CONECT 103 21 CONECT 104 21 CONECT 105 22 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 23 CONECT 110 27 CONECT 111 27 CONECT 112 27 CONECT 113 28 CONECT 114 29 CONECT 115 29 CONECT 116 29 CONECT 117 33 CONECT 118 33 CONECT 119 33 CONECT 120 34 CONECT 121 34 CONECT 122 38 CONECT 123 38 CONECT 124 38 CONECT 125 39 CONECT 126 40 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 42 CONECT 131 42 CONECT 132 43 CONECT 133 43 CONECT 134 43 CONECT 135 47 CONECT 136 47 CONECT 137 48 CONECT 138 48 CONECT 139 49 CONECT 140 49 CONECT 141 50 CONECT 142 54 CONECT 143 54 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 56 CONECT 148 58 CONECT 149 59 CONECT 150 62 CONECT 151 62 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 69 CONECT 159 69 CONECT 160 73 CONECT 161 73 CONECT 162 73 MASTER 0 0 0 0 0 0 0 0 162 0 328 0 END SMILES for NP0005822 (Clonostachysin B)[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([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])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[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])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] INCHI for NP0005822 (Clonostachysin B)InChI=1S/C54H89N9O10/c1-19-34(7)45-53(71)57(12)37(10)49(67)56(11)31-44(64)58(13)43(29-33(5)6)52(70)63-27-21-22-40(63)50(68)59(14)41(30-38-23-25-39(73-18)26-24-38)47(65)55-36(9)48(66)61(16)46(35(8)20-2)54(72)60(15)42(28-32(3)4)51(69)62(45)17/h23-26,32-37,40-43,45-46H,19-22,27-31H2,1-18H3,(H,55,65)/t34-,35-,36-,37-,40-,41-,42-,43-,45-,46-/m0/s1 3D Structure for NP0005822 (Clonostachysin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H89N9O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1024.3590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1023.67324 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,9S,12S,15S,18S,24S,29aS)-9,15-bis[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,9S,12S,15S,18S,24S,29aS)-9,15-bis[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C)N(C)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H89N9O10/c1-19-34(7)45-53(71)57(12)37(10)49(67)56(11)31-44(64)58(13)43(29-33(5)6)52(70)63-27-21-22-40(63)50(68)59(14)41(30-38-23-25-39(73-18)26-24-38)47(65)55-36(9)48(66)61(16)46(35(8)20-2)54(72)60(15)42(28-32(3)4)51(69)62(45)17/h23-26,32-37,40-43,45-46H,19-22,27-31H2,1-18H3,(H,55,65)/t34-,35-,36-,37-,40-,41-,42-,43-,45-,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JLHTWKAMOWZDGJ-YWGLPWFXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9507109 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11332162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
