Showing NP-Card for Trichobrachin-IIA (NP0006248)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:16:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:15 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006248 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichobrachin-IIA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichobrachin-IIA belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Trichobrachin-IIA is found in Trichoderma longibrachiatum. Based on a literature review very few articles have been published on Trichobrachin-IIA. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006248 (Trichobrachin-IIA)
Mrv1652307012119043D
208208 0 0 0 0 999 V2000
22.7581 4.0369 3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6317 3.4931 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
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83188 1 0 0 0 0
84189 1 0 0 0 0
84190 1 0 0 0 0
85191 1 1 0 0 0
88192 1 0 0 0 0
89193 1 1 0 0 0
92194 1 0 0 0 0
93195 1 1 0 0 0
94196 1 0 0 0 0
94197 1 0 0 0 0
94198 1 0 0 0 0
95199 1 0 0 0 0
95200 1 0 0 0 0
95201 1 0 0 0 0
96202 1 6 0 0 0
97203 1 0 0 0 0
97204 1 0 0 0 0
97205 1 0 0 0 0
98206 1 0 0 0 0
98207 1 0 0 0 0
98208 1 0 0 0 0
M END
3D MOL for NP0006248 (Trichobrachin-IIA)
RDKit 3D
208208 0 0 0 0 0 0 0 0999 V2000
22.7581 4.0369 3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6317 3.4931 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8182 4.3000 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5243 2.1096 1.9791 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4244 1.6309 1.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4803 2.1151 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1140 2.1831 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2992 0.1464 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1396 -0.5192 1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2127 -0.4464 0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9769 -1.8774 0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2644 -2.5222 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5061 -2.0409 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0625 -1.3696 1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7200 -2.9309 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2575 -3.0161 0.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6968 -4.0313 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0081 -3.4402 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7057 -1.6923 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5167 -0.6878 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3629 -1.3944 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0330 0.0065 -0.6997 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8510 0.2495 -2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6457 0.1666 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8657 -0.8278 -1.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1430 1.4681 -1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7567 1.5033 -1.8910 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4725 2.9727 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3874 0.6256 -3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8765 1.4153 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1068 2.2892 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8706 0.4386 -0.5834 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9338 0.3619 0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5733 -1.0391 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3066 1.1457 1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 0.9811 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1419 1.7042 -1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4557 0.8065 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 1.3002 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5656 0.7082 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 -0.6764 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -1.7094 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 -2.9749 -2.3383 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 -1.5434 -1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 1.5027 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 2.0329 1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 1.1788 0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 1.3002 1.6899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3730 0.7105 3.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 2.7038 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 0.4193 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -0.3881 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 0.4111 1.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 -0.4150 1.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6894 0.4040 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 0.9689 1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 0.5663 -0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5257 1.2694 -1.4305 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9800 1.6757 -2.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1177 2.3963 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5215 0.1484 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5167 -0.8572 -0.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3978 0.1505 -2.8342 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2475 -1.0394 -2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1007 -1.1246 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0402 -0.2499 -0.8753 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9945 -2.2038 -1.6361 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8969 -2.2936 -0.4203 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8437 -3.6895 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5420 -4.2571 1.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1977 -3.6149 2.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0104 -4.4092 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1180 -1.6448 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0303 -1.2105 -2.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3183 -1.4130 -0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.4790 -0.7283 -0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6674 -1.3735 -2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6884 -1.1308 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2685 0.6939 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1692 0.9942 -1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9893 1.8204 -0.5577 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.6781 3.1876 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7567 3.9610 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9089 3.3358 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9855 1.9260 0.4319 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.4089 1.6875 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6902 1.7542 -1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.3033 1.4027 1.0233 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.6618 1.0956 1.1483 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.2429 1.6307 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.4760 2.2518 3.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.5475 1.5213 2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.5668 1.0907 -0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.2642 0.0233 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6331 2.4281 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 -1.8268 1.2173 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9636 -2.4015 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1530 -2.6214 2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5742 4.2726 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0786 3.3611 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4359 4.9925 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2110 1.4484 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8813 1.3128 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4370 2.3236 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1177 2.9963 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4738 1.3428 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5944 2.7480 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3909 2.8396 2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5663 0.2053 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5674 -2.3660 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1576 -3.6275 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6338 -2.1170 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3600 -2.3868 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1537 -3.5164 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3801 -4.8909 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7338 -4.3659 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4281 -3.5501 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3358 -2.6914 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9240 -3.6398 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5568 -4.3973 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5809 -2.0690 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4432 0.7022 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1897 0.5918 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3858 -0.6620 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6091 1.0543 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8007 2.2555 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9585 3.0856 -3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3847 3.0492 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8167 3.6528 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8984 1.0253 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3070 0.6831 -3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6738 -0.4250 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7960 -0.2616 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3260 -1.4241 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7109 -1.6915 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 -1.1649 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2123 2.2550 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7585 0.8481 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3853 0.8806 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2647 0.1823 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 2.3819 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 1.0433 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 1.3443 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 -0.7460 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -1.0203 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 -3.5054 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 -3.3637 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 0.8019 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4609 0.2279 3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 1.5133 3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 -0.0291 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4596 3.0559 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 3.3964 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0629 2.7127 3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7737 1.1198 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7183 0.2286 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8188 2.1356 -3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6383 0.7891 -3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0372 2.1360 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3736 3.1946 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3287 2.7893 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0315 -2.9403 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.7632 -1.3012 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.6841 -0.8690 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5714 -0.7769 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1412 -2.2731 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
5 8 1 6
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 6
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
27 30 1 1
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
33 36 1 6
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
39 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
48 51 1 6
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
58 61 1 6
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
68 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
76 79 1 6
79 80 2 0
79 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 2 0
90 92 1 0
89 93 1 0
93 94 1 0
93 95 1 0
54 96 1 0
96 97 1 0
96 98 1 0
85 81 1 0
1 99 1 0
1100 1 0
1101 1 0
4102 1 0
6103 1 0
6104 1 0
6105 1 0
7106 1 0
7107 1 0
7108 1 0
10109 1 0
11110 1 1
12111 1 0
12112 1 0
12113 1 0
15114 1 0
17115 1 0
17116 1 0
17117 1 0
18118 1 0
18119 1 0
18120 1 0
21121 1 0
22122 1 1
23123 1 0
23124 1 0
23125 1 0
26126 1 0
28127 1 0
28128 1 0
28129 1 0
29130 1 0
29131 1 0
29132 1 0
32133 1 0
34134 1 0
34135 1 0
34136 1 0
35137 1 0
35138 1 0
35139 1 0
38140 1 0
39141 1 6
40142 1 0
40143 1 0
41144 1 0
41145 1 0
43146 1 0
43147 1 0
47148 1 0
49149 1 0
49150 1 0
49151 1 0
50152 1 0
50153 1 0
50154 1 0
53155 1 0
54156 1 1
57157 1 0
59158 1 0
59159 1 0
59160 1 0
60161 1 0
60162 1 0
60163 1 0
63164 1 0
64165 1 0
64166 1 0
67167 1 0
68168 1 1
69169 1 0
69170 1 0
70171 1 1
71172 1 0
71173 1 0
71174 1 0
72175 1 0
72176 1 0
72177 1 0
75178 1 0
77179 1 0
77180 1 0
77181 1 0
78182 1 0
78183 1 0
78184 1 0
82185 1 0
82186 1 0
83187 1 0
83188 1 0
84189 1 0
84190 1 0
85191 1 1
88192 1 0
89193 1 1
92194 1 0
93195 1 1
94196 1 0
94197 1 0
94198 1 0
95199 1 0
95200 1 0
95201 1 0
96202 1 6
97203 1 0
97204 1 0
97205 1 0
98206 1 0
98207 1 0
98208 1 0
M END
3D SDF for NP0006248 (Trichobrachin-IIA)
Mrv1652307012119043D
208208 0 0 0 0 999 V2000
22.7581 4.0369 3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6317 3.4931 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8182 4.3000 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5243 2.1096 1.9791 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4244 1.6309 1.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4803 2.1151 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1140 2.1831 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2992 0.1464 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1396 -0.5192 1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2127 -0.4464 0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9769 -1.8774 0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2644 -2.5222 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5061 -2.0409 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0625 -1.3696 1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7200 -2.9309 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2575 -3.0161 0.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6968 -4.0313 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0081 -3.4402 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7057 -1.6923 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5167 -0.6878 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3629 -1.3944 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0330 0.0065 -0.6997 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8510 0.2495 -2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6457 0.1666 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8657 -0.8278 -1.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1430 1.4681 -1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
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21.1177 2.9963 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.5944 2.7480 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3909 2.8396 2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.5568 -4.3973 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5809 -2.0690 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4432 0.7022 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1897 0.5918 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3858 -0.6620 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6091 1.0543 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8007 2.2555 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9585 3.0856 -3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3847 3.0492 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8167 3.6528 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8984 1.0253 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3070 0.6831 -3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6738 -0.4250 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7960 -0.2616 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3260 -1.4241 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2123 2.2550 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7585 0.8481 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3853 0.8806 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2647 0.1823 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 2.3819 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 1.0433 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 1.3443 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 -0.7460 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -1.0203 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 -3.5054 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 -3.3637 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1557 -0.0291 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2161 3.3964 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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5 7 1 0 0 0 0
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1100 1 0 0 0 0
1101 1 0 0 0 0
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11110 1 1 0 0 0
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12112 1 0 0 0 0
12113 1 0 0 0 0
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26126 1 0 0 0 0
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32133 1 0 0 0 0
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50152 1 0 0 0 0
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59158 1 0 0 0 0
59159 1 0 0 0 0
59160 1 0 0 0 0
60161 1 0 0 0 0
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60163 1 0 0 0 0
63164 1 0 0 0 0
64165 1 0 0 0 0
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67167 1 0 0 0 0
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70171 1 1 0 0 0
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71173 1 0 0 0 0
71174 1 0 0 0 0
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98207 1 0 0 0 0
98208 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006248
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([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])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([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])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H110N16O18/c1-31(2)29-38(47(87)77-64(22,23)57(98)80-28-24-25-39(80)48(88)71-43(33(5)6)50(90)91)69-41(83)30-66-51(92)58(10,11)78-49(89)42(32(3)4)72-55(96)61(16,17)76-46(86)37(26-27-40(65)82)70-54(95)62(18,19)79-56(97)63(20,21)75-45(85)35(8)68-53(94)60(14,15)74-44(84)34(7)67-52(93)59(12,13)73-36(9)81/h31-35,37-39,42-43H,24-30H2,1-23H3,(H2,65,82)(H,66,92)(H,67,93)(H,68,94)(H,69,83)(H,70,95)(H,71,88)(H,72,96)(H,73,81)(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,89)(H,79,97)(H,90,91)/t34-,35+,37+,38-,39+,42-,43-/m1/s1
> <INCHI_KEY>
XRDRZVACMTUBSJ-UHFFFAOYSA-N
> <FORMULA>
C64H110N16O18
> <MOLECULAR_WEIGHT>
1391.678
> <EXACT_MASS>
1390.818400766
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
208
> <JCHEM_AVERAGE_POLARIZABILITY>
150.37016290367075
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2S)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanoic acid
> <ALOGPS_LOGP>
1.52
> <JCHEM_LOGP>
-3.6688608566666665
> <ALOGPS_LOGS>
-4.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.526278130010308
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.032840699201631
> <JCHEM_POLAR_SURFACE_AREA>
508.0999999999998
> <JCHEM_REFRACTIVITY>
352.5704000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006248 (Trichobrachin-IIA)
RDKit 3D
208208 0 0 0 0 0 0 0 0999 V2000
22.7581 4.0369 3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6317 3.4931 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8182 4.3000 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5243 2.1096 1.9791 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4244 1.6309 1.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4803 2.1151 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1140 2.1831 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2992 0.1464 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1396 -0.5192 1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2127 -0.4464 0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9769 -1.8774 0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2644 -2.5222 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5061 -2.0409 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0625 -1.3696 1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7200 -2.9309 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2575 -3.0161 0.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6968 -4.0313 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0081 -3.4402 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7057 -1.6923 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5167 -0.6878 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3629 -1.3944 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0330 0.0065 -0.6997 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8510 0.2495 -2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6457 0.1666 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8657 -0.8278 -1.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1430 1.4681 -1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7567 1.5033 -1.8910 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4725 2.9727 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3874 0.6256 -3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8765 1.4153 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1068 2.2892 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8706 0.4386 -0.5834 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9338 0.3619 0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5733 -1.0391 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3066 1.1457 1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 0.9811 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1419 1.7042 -1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4557 0.8065 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 1.3002 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5656 0.7082 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 -0.6764 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -1.7094 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 -2.9749 -2.3383 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 -1.5434 -1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 1.5027 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 2.0329 1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 1.1788 0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 1.3002 1.6899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3730 0.7105 3.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 2.7038 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 0.4193 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -0.3881 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5420 -4.2571 1.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.0104 -4.4092 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.4790 -0.7283 -0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.1692 0.9942 -1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9893 1.8204 -0.5577 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.6781 3.1876 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7567 3.9610 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9089 3.3358 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9855 1.9260 0.4319 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.4089 1.6875 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6902 1.7542 -1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.3033 1.4027 1.0233 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.6618 1.0956 1.1483 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.2429 1.6307 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.4760 2.2518 3.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.5475 1.5213 2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.5668 1.0907 -0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.2642 0.0233 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6331 2.4281 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 -1.8268 1.2173 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9636 -2.4015 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1530 -2.6214 2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5742 4.2726 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0786 3.3611 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4359 4.9925 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2110 1.4484 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8813 1.3128 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4370 2.3236 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1177 2.9963 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4738 1.3428 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5944 2.7480 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3909 2.8396 2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5663 0.2053 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5674 -2.3660 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1576 -3.6275 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6338 -2.1170 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3600 -2.3868 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1537 -3.5164 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3801 -4.8909 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7338 -4.3659 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4281 -3.5501 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3358 -2.6914 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9240 -3.6398 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5568 -4.3973 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5809 -2.0690 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4432 0.7022 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1897 0.5918 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3858 -0.6620 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6091 1.0543 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8007 2.2555 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9585 3.0856 -3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3847 3.0492 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8167 3.6528 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8984 1.0253 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3070 0.6831 -3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6738 -0.4250 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7960 -0.2616 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3260 -1.4241 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7109 -1.6915 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 -1.1649 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2123 2.2550 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7585 0.8481 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3853 0.8806 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2647 0.1823 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 2.3819 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 1.0433 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 1.3443 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 -0.7460 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -1.0203 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 -3.5054 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 -3.3637 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 0.8019 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4609 0.2279 3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 1.5133 3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 -0.0291 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2161 3.3964 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3736 3.1946 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
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98208 1 0
M END
PDB for NP0006248 (Trichobrachin-IIA)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 22.758 4.037 3.008 0.00 0.00 C+0 HETATM 2 C UNK 0 21.632 3.493 2.184 0.00 0.00 C+0 HETATM 3 O UNK 0 20.818 4.300 1.702 0.00 0.00 O+0 HETATM 4 N UNK 0 21.524 2.110 1.979 0.00 0.00 N+0 HETATM 5 C UNK 0 20.424 1.631 1.166 0.00 0.00 C+0 HETATM 6 C UNK 0 20.480 2.115 -0.244 0.00 0.00 C+0 HETATM 7 C UNK 0 19.114 2.183 1.802 0.00 0.00 C+0 HETATM 8 C UNK 0 20.299 0.146 1.194 0.00 0.00 C+0 HETATM 9 O UNK 0 21.140 -0.519 1.843 0.00 0.00 O+0 HETATM 10 N UNK 0 19.213 -0.446 0.484 0.00 0.00 N+0 HETATM 11 C UNK 0 18.977 -1.877 0.479 0.00 0.00 C+0 HETATM 12 C UNK 0 19.264 -2.522 -0.830 0.00 0.00 C+0 HETATM 13 C UNK 0 17.506 -2.041 0.803 0.00 0.00 C+0 HETATM 14 O UNK 0 17.063 -1.370 1.728 0.00 0.00 O+0 HETATM 15 N UNK 0 16.720 -2.931 0.019 0.00 0.00 N+0 HETATM 16 C UNK 0 15.258 -3.016 0.248 0.00 0.00 C+0 HETATM 17 C UNK 0 14.697 -4.031 -0.744 0.00 0.00 C+0 HETATM 18 C UNK 0 15.008 -3.440 1.651 0.00 0.00 C+0 HETATM 19 C UNK 0 14.706 -1.692 -0.067 0.00 0.00 C+0 HETATM 20 O UNK 0 15.517 -0.688 -0.083 0.00 0.00 O+0 HETATM 21 N UNK 0 13.363 -1.394 -0.380 0.00 0.00 N+0 HETATM 22 C UNK 0 13.033 0.007 -0.700 0.00 0.00 C+0 HETATM 23 C UNK 0 13.851 0.250 -2.010 0.00 0.00 C+0 HETATM 24 C UNK 0 11.646 0.167 -1.075 0.00 0.00 C+0 HETATM 25 O UNK 0 10.866 -0.828 -1.041 0.00 0.00 O+0 HETATM 26 N UNK 0 11.143 1.468 -1.504 0.00 0.00 N+0 HETATM 27 C UNK 0 9.757 1.503 -1.891 0.00 0.00 C+0 HETATM 28 C UNK 0 9.473 2.973 -2.377 0.00 0.00 C+0 HETATM 29 C UNK 0 9.387 0.626 -3.014 0.00 0.00 C+0 HETATM 30 C UNK 0 8.877 1.415 -0.690 0.00 0.00 C+0 HETATM 31 O UNK 0 9.107 2.289 0.217 0.00 0.00 O+0 HETATM 32 N UNK 0 7.871 0.439 -0.583 0.00 0.00 N+0 HETATM 33 C UNK 0 6.934 0.362 0.512 0.00 0.00 C+0 HETATM 34 C UNK 0 6.573 -1.039 0.851 0.00 0.00 C+0 HETATM 35 C UNK 0 7.307 1.146 1.715 0.00 0.00 C+0 HETATM 36 C UNK 0 5.662 0.981 -0.166 0.00 0.00 C+0 HETATM 37 O UNK 0 6.142 1.704 -1.200 0.00 0.00 O+0 HETATM 38 N UNK 0 4.456 0.807 0.199 0.00 0.00 N+0 HETATM 39 C UNK 0 3.169 1.300 -0.310 0.00 0.00 C+0 HETATM 40 C UNK 0 2.566 0.708 -1.498 0.00 0.00 C+0 HETATM 41 C UNK 0 2.157 -0.676 -1.704 0.00 0.00 C+0 HETATM 42 C UNK 0 3.182 -1.709 -1.660 0.00 0.00 C+0 HETATM 43 N UNK 0 2.953 -2.975 -2.338 0.00 0.00 N+0 HETATM 44 O UNK 0 4.234 -1.543 -1.065 0.00 0.00 O+0 HETATM 45 C UNK 0 2.173 1.503 0.778 0.00 0.00 C+0 HETATM 46 O UNK 0 2.627 2.033 1.883 0.00 0.00 O+0 HETATM 47 N UNK 0 0.830 1.179 0.730 0.00 0.00 N+0 HETATM 48 C UNK 0 -0.232 1.300 1.690 0.00 0.00 C+0 HETATM 49 C UNK 0 0.373 0.711 3.003 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.650 2.704 1.983 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.369 0.419 1.307 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.108 -0.388 0.350 0.00 0.00 O+0 HETATM 53 N UNK 0 -2.620 0.411 1.884 0.00 0.00 N+0 HETATM 54 C UNK 0 -3.712 -0.415 1.545 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.689 0.404 0.752 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.659 0.969 1.355 0.00 0.00 O+0 HETATM 57 N UNK 0 -4.550 0.566 -0.628 0.00 0.00 N+0 HETATM 58 C UNK 0 -5.526 1.269 -1.431 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.980 1.676 -2.799 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.118 2.396 -0.687 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.521 0.148 -1.751 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.517 -0.857 -0.963 0.00 0.00 O+0 HETATM 63 N UNK 0 -7.398 0.151 -2.834 0.00 0.00 N+0 HETATM 64 C UNK 0 -8.248 -1.039 -2.976 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.101 -1.125 -1.773 0.00 0.00 C+0 HETATM 66 O UNK 0 -9.040 -0.250 -0.875 0.00 0.00 O+0 HETATM 67 N UNK 0 -9.995 -2.204 -1.636 0.00 0.00 N+0 HETATM 68 C UNK 0 -10.897 -2.294 -0.420 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.844 -3.689 -0.018 0.00 0.00 C+0 HETATM 70 C UNK 0 -11.542 -4.257 1.135 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.198 -3.615 2.457 0.00 0.00 C+0 HETATM 72 C UNK 0 -13.010 -4.409 0.973 0.00 0.00 C+0 HETATM 73 C UNK 0 -12.118 -1.645 -0.894 0.00 0.00 C+0 HETATM 74 O UNK 0 -12.030 -1.210 -2.143 0.00 0.00 O+0 HETATM 75 N UNK 0 -13.318 -1.413 -0.280 0.00 0.00 N+0 HETATM 76 C UNK 0 -14.479 -0.728 -0.855 0.00 0.00 C+0 HETATM 77 C UNK 0 -14.667 -1.373 -2.273 0.00 0.00 C+0 HETATM 78 C UNK 0 -15.688 -1.131 -0.067 0.00 0.00 C+0 HETATM 79 C UNK 0 -14.268 0.694 -0.981 0.00 0.00 C+0 HETATM 80 O UNK 0 -13.169 0.994 -1.621 0.00 0.00 O+0 HETATM 81 N UNK 0 -14.989 1.820 -0.558 0.00 0.00 N+0 HETATM 82 C UNK 0 -14.678 3.188 -1.020 0.00 0.00 C+0 HETATM 83 C UNK 0 -14.757 3.961 0.280 0.00 0.00 C+0 HETATM 84 C UNK 0 -15.909 3.336 1.004 0.00 0.00 C+0 HETATM 85 C UNK 0 -15.986 1.926 0.432 0.00 0.00 C+0 HETATM 86 C UNK 0 -17.409 1.688 -0.028 0.00 0.00 C+0 HETATM 87 O UNK 0 -17.690 1.754 -1.211 0.00 0.00 O+0 HETATM 88 N UNK 0 -18.303 1.403 1.023 0.00 0.00 N+0 HETATM 89 C UNK 0 -19.662 1.096 1.148 0.00 0.00 C+0 HETATM 90 C UNK 0 -20.243 1.631 2.383 0.00 0.00 C+0 HETATM 91 O UNK 0 -19.476 2.252 3.191 0.00 0.00 O+0 HETATM 92 O UNK 0 -21.547 1.521 2.753 0.00 0.00 O+0 HETATM 93 C UNK 0 -20.567 1.091 -0.030 0.00 0.00 C+0 HETATM 94 C UNK 0 -20.264 0.023 -1.045 0.00 0.00 C+0 HETATM 95 C UNK 0 -20.633 2.428 -0.727 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.663 -1.827 1.217 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.964 -2.401 0.062 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.153 -2.621 2.496 0.00 0.00 C+0 HETATM 99 H UNK 0 23.574 4.273 2.309 0.00 0.00 H+0 HETATM 100 H UNK 0 23.079 3.361 3.813 0.00 0.00 H+0 HETATM 101 H UNK 0 22.436 4.992 3.494 0.00 0.00 H+0 HETATM 102 H UNK 0 22.211 1.448 2.376 0.00 0.00 H+0 HETATM 103 H UNK 0 20.881 1.313 -0.892 0.00 0.00 H+0 HETATM 104 H UNK 0 19.437 2.324 -0.628 0.00 0.00 H+0 HETATM 105 H UNK 0 21.118 2.996 -0.381 0.00 0.00 H+0 HETATM 106 H UNK 0 18.474 1.343 2.139 0.00 0.00 H+0 HETATM 107 H UNK 0 18.594 2.748 1.007 0.00 0.00 H+0 HETATM 108 H UNK 0 19.391 2.840 2.674 0.00 0.00 H+0 HETATM 109 H UNK 0 18.566 0.205 -0.050 0.00 0.00 H+0 HETATM 110 H UNK 0 19.567 -2.366 1.249 0.00 0.00 H+0 HETATM 111 H UNK 0 19.158 -3.628 -0.753 0.00 0.00 H+0 HETATM 112 H UNK 0 18.634 -2.117 -1.666 0.00 0.00 H+0 HETATM 113 H UNK 0 20.360 -2.387 -1.086 0.00 0.00 H+0 HETATM 114 H UNK 0 17.154 -3.516 -0.702 0.00 0.00 H+0 HETATM 115 H UNK 0 15.380 -4.891 -0.860 0.00 0.00 H+0 HETATM 116 H UNK 0 13.734 -4.366 -0.299 0.00 0.00 H+0 HETATM 117 H UNK 0 14.428 -3.550 -1.729 0.00 0.00 H+0 HETATM 118 H UNK 0 15.336 -2.691 2.387 0.00 0.00 H+0 HETATM 119 H UNK 0 13.924 -3.640 1.825 0.00 0.00 H+0 HETATM 120 H UNK 0 15.557 -4.397 1.874 0.00 0.00 H+0 HETATM 121 H UNK 0 12.581 -2.069 -0.414 0.00 0.00 H+0 HETATM 122 H UNK 0 13.443 0.702 0.021 0.00 0.00 H+0 HETATM 123 H UNK 0 13.190 0.592 -2.801 0.00 0.00 H+0 HETATM 124 H UNK 0 14.386 -0.662 -2.322 0.00 0.00 H+0 HETATM 125 H UNK 0 14.609 1.054 -1.776 0.00 0.00 H+0 HETATM 126 H UNK 0 11.801 2.256 -1.499 0.00 0.00 H+0 HETATM 127 H UNK 0 9.959 3.086 -3.336 0.00 0.00 H+0 HETATM 128 H UNK 0 8.385 3.049 -2.471 0.00 0.00 H+0 HETATM 129 H UNK 0 9.817 3.653 -1.569 0.00 0.00 H+0 HETATM 130 H UNK 0 9.898 1.025 -3.951 0.00 0.00 H+0 HETATM 131 H UNK 0 8.307 0.683 -3.294 0.00 0.00 H+0 HETATM 132 H UNK 0 9.674 -0.425 -2.949 0.00 0.00 H+0 HETATM 133 H UNK 0 7.796 -0.262 -1.342 0.00 0.00 H+0 HETATM 134 H UNK 0 7.326 -1.424 1.616 0.00 0.00 H+0 HETATM 135 H UNK 0 6.711 -1.692 -0.024 0.00 0.00 H+0 HETATM 136 H UNK 0 5.618 -1.165 1.338 0.00 0.00 H+0 HETATM 137 H UNK 0 7.212 2.255 1.551 0.00 0.00 H+0 HETATM 138 H UNK 0 6.758 0.848 2.624 0.00 0.00 H+0 HETATM 139 H UNK 0 8.385 0.881 1.948 0.00 0.00 H+0 HETATM 140 H UNK 0 4.265 0.182 1.096 0.00 0.00 H+0 HETATM 141 H UNK 0 3.473 2.382 -0.617 0.00 0.00 H+0 HETATM 142 H UNK 0 3.206 1.043 -2.404 0.00 0.00 H+0 HETATM 143 H UNK 0 1.604 1.344 -1.743 0.00 0.00 H+0 HETATM 144 H UNK 0 1.740 -0.746 -2.786 0.00 0.00 H+0 HETATM 145 H UNK 0 1.234 -1.020 -1.127 0.00 0.00 H+0 HETATM 146 H UNK 0 3.800 -3.505 -2.707 0.00 0.00 H+0 HETATM 147 H UNK 0 2.013 -3.364 -2.469 0.00 0.00 H+0 HETATM 148 H UNK 0 0.453 0.802 -0.229 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.461 0.228 3.551 0.00 0.00 H+0 HETATM 150 H UNK 0 0.775 1.513 3.604 0.00 0.00 H+0 HETATM 151 H UNK 0 1.156 -0.029 2.711 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.460 3.056 1.297 0.00 0.00 H+0 HETATM 153 H UNK 0 0.216 3.396 2.045 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.063 2.713 3.042 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.774 1.120 2.675 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.289 -0.475 2.618 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.718 0.229 -1.183 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.819 2.136 -3.357 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.638 0.789 -3.353 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.206 2.466 -2.687 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.037 2.136 -0.139 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.374 3.195 -1.451 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.329 2.789 0.034 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.433 0.941 -3.498 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.773 -0.923 -3.926 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.540 -1.899 -3.047 0.00 0.00 H+0 HETATM 167 H UNK 0 -10.031 -2.940 -2.348 0.00 0.00 H+0 HETATM 168 H UNK 0 -10.412 -1.564 0.288 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.717 -3.928 0.121 0.00 0.00 H+0 HETATM 170 H UNK 0 -11.045 -4.329 -0.958 0.00 0.00 H+0 HETATM 171 H UNK 0 -11.151 -5.344 1.272 0.00 0.00 H+0 HETATM 172 H UNK 0 -12.123 -3.642 3.082 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.921 -2.551 2.340 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.441 -4.177 3.045 0.00 0.00 H+0 HETATM 175 H UNK 0 -13.587 -3.816 1.728 0.00 0.00 H+0 HETATM 176 H UNK 0 -13.341 -5.499 1.095 0.00 0.00 H+0 HETATM 177 H UNK 0 -13.403 -4.141 -0.023 0.00 0.00 H+0 HETATM 178 H UNK 0 -13.419 -1.728 0.737 0.00 0.00 H+0 HETATM 179 H UNK 0 -14.409 -2.428 -2.140 0.00 0.00 H+0 HETATM 180 H UNK 0 -14.082 -0.850 -3.022 0.00 0.00 H+0 HETATM 181 H UNK 0 -15.763 -1.301 -2.453 0.00 0.00 H+0 HETATM 182 H UNK 0 -15.743 -2.289 -0.074 0.00 0.00 H+0 HETATM 183 H UNK 0 -15.684 -0.869 0.974 0.00 0.00 H+0 HETATM 184 H UNK 0 -16.571 -0.777 -0.643 0.00 0.00 H+0 HETATM 185 H UNK 0 -15.414 3.554 -1.760 0.00 0.00 H+0 HETATM 186 H UNK 0 -13.673 3.282 -1.442 0.00 0.00 H+0 HETATM 187 H UNK 0 -13.812 3.923 0.844 0.00 0.00 H+0 HETATM 188 H UNK 0 -14.994 5.054 0.097 0.00 0.00 H+0 HETATM 189 H UNK 0 -15.690 3.285 2.068 0.00 0.00 H+0 HETATM 190 H UNK 0 -16.879 3.873 0.858 0.00 0.00 H+0 HETATM 191 H UNK 0 -15.836 1.267 1.317 0.00 0.00 H+0 HETATM 192 H UNK 0 -17.811 1.408 2.032 0.00 0.00 H+0 HETATM 193 H UNK 0 -19.666 -0.109 1.375 0.00 0.00 H+0 HETATM 194 H UNK 0 -21.871 0.751 3.303 0.00 0.00 H+0 HETATM 195 H UNK 0 -21.641 0.838 0.316 0.00 0.00 H+0 HETATM 196 H UNK 0 -21.099 0.007 -1.828 0.00 0.00 H+0 HETATM 197 H UNK 0 -19.295 -0.008 -1.497 0.00 0.00 H+0 HETATM 198 H UNK 0 -20.370 -0.979 -0.513 0.00 0.00 H+0 HETATM 199 H UNK 0 -20.097 3.222 -0.161 0.00 0.00 H+0 HETATM 200 H UNK 0 -21.706 2.710 -0.844 0.00 0.00 H+0 HETATM 201 H UNK 0 -20.259 2.306 -1.775 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.752 -2.195 1.203 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.996 -2.919 0.260 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.003 -1.784 -0.819 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.616 -3.322 -0.247 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.276 -3.702 2.325 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.792 -2.364 3.361 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.141 -2.273 2.680 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 102 CONECT 5 4 6 7 8 CONECT 6 5 103 104 105 CONECT 7 5 106 107 108 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 109 CONECT 11 10 12 13 110 CONECT 12 11 111 112 113 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 114 CONECT 16 15 17 18 19 CONECT 17 16 115 116 117 CONECT 18 16 118 119 120 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 121 CONECT 22 21 23 24 122 CONECT 23 22 123 124 125 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 126 CONECT 27 26 28 29 30 CONECT 28 27 127 128 129 CONECT 29 27 130 131 132 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 133 CONECT 33 32 34 35 36 CONECT 34 33 134 135 136 CONECT 35 33 137 138 139 CONECT 36 33 37 38 CONECT 37 36 CONECT 38 36 39 140 CONECT 39 38 40 45 141 CONECT 40 39 41 142 143 CONECT 41 40 42 144 145 CONECT 42 41 43 44 CONECT 43 42 146 147 CONECT 44 42 CONECT 45 39 46 47 CONECT 46 45 CONECT 47 45 48 148 CONECT 48 47 49 50 51 CONECT 49 48 149 150 151 CONECT 50 48 152 153 154 CONECT 51 48 52 53 CONECT 52 51 CONECT 53 51 54 155 CONECT 54 53 55 96 156 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 157 CONECT 58 57 59 60 61 CONECT 59 58 158 159 160 CONECT 60 58 161 162 163 CONECT 61 58 62 63 CONECT 62 61 CONECT 63 61 64 164 CONECT 64 63 65 165 166 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 167 CONECT 68 67 69 73 168 CONECT 69 68 70 169 170 CONECT 70 69 71 72 171 CONECT 71 70 172 173 174 CONECT 72 70 175 176 177 CONECT 73 68 74 75 CONECT 74 73 CONECT 75 73 76 178 CONECT 76 75 77 78 79 CONECT 77 76 179 180 181 CONECT 78 76 182 183 184 CONECT 79 76 80 81 CONECT 80 79 CONECT 81 79 82 85 CONECT 82 81 83 185 186 CONECT 83 82 84 187 188 CONECT 84 83 85 189 190 CONECT 85 84 86 81 191 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 192 CONECT 89 88 90 93 193 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 194 CONECT 93 89 94 95 195 CONECT 94 93 196 197 198 CONECT 95 93 199 200 201 CONECT 96 54 97 98 202 CONECT 97 96 203 204 205 CONECT 98 96 206 207 208 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 4 CONECT 103 6 CONECT 104 6 CONECT 105 6 CONECT 106 7 CONECT 107 7 CONECT 108 7 CONECT 109 10 CONECT 110 11 CONECT 111 12 CONECT 112 12 CONECT 113 12 CONECT 114 15 CONECT 115 17 CONECT 116 17 CONECT 117 17 CONECT 118 18 CONECT 119 18 CONECT 120 18 CONECT 121 21 CONECT 122 22 CONECT 123 23 CONECT 124 23 CONECT 125 23 CONECT 126 26 CONECT 127 28 CONECT 128 28 CONECT 129 28 CONECT 130 29 CONECT 131 29 CONECT 132 29 CONECT 133 32 CONECT 134 34 CONECT 135 34 CONECT 136 34 CONECT 137 35 CONECT 138 35 CONECT 139 35 CONECT 140 38 CONECT 141 39 CONECT 142 40 CONECT 143 40 CONECT 144 41 CONECT 145 41 CONECT 146 43 CONECT 147 43 CONECT 148 47 CONECT 149 49 CONECT 150 49 CONECT 151 49 CONECT 152 50 CONECT 153 50 CONECT 154 50 CONECT 155 53 CONECT 156 54 CONECT 157 57 CONECT 158 59 CONECT 159 59 CONECT 160 59 CONECT 161 60 CONECT 162 60 CONECT 163 60 CONECT 164 63 CONECT 165 64 CONECT 166 64 CONECT 167 67 CONECT 168 68 CONECT 169 69 CONECT 170 69 CONECT 171 70 CONECT 172 71 CONECT 173 71 CONECT 174 71 CONECT 175 72 CONECT 176 72 CONECT 177 72 CONECT 178 75 CONECT 179 77 CONECT 180 77 CONECT 181 77 CONECT 182 78 CONECT 183 78 CONECT 184 78 CONECT 185 82 CONECT 186 82 CONECT 187 83 CONECT 188 83 CONECT 189 84 CONECT 190 84 CONECT 191 85 CONECT 192 88 CONECT 193 89 CONECT 194 92 CONECT 195 93 CONECT 196 94 CONECT 197 94 CONECT 198 94 CONECT 199 95 CONECT 200 95 CONECT 201 95 CONECT 202 96 CONECT 203 97 CONECT 204 97 CONECT 205 97 CONECT 206 98 CONECT 207 98 CONECT 208 98 MASTER 0 0 0 0 0 0 0 0 208 0 416 0 END SMILES for NP0006248 (Trichobrachin-IIA)[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([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])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([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])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0006248 (Trichobrachin-IIA)InChI=1S/C64H110N16O18/c1-31(2)29-38(47(87)77-64(22,23)57(98)80-28-24-25-39(80)48(88)71-43(33(5)6)50(90)91)69-41(83)30-66-51(92)58(10,11)78-49(89)42(32(3)4)72-55(96)61(16,17)76-46(86)37(26-27-40(65)82)70-54(95)62(18,19)79-56(97)63(20,21)75-45(85)35(8)68-53(94)60(14,15)74-44(84)34(7)67-52(93)59(12,13)73-36(9)81/h31-35,37-39,42-43H,24-30H2,1-23H3,(H2,65,82)(H,66,92)(H,67,93)(H,68,94)(H,69,83)(H,70,95)(H,71,88)(H,72,96)(H,73,81)(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,89)(H,79,97)(H,90,91)/t34-,35+,37+,38-,39+,42-,43-/m1/s1 3D Structure for NP0006248 (Trichobrachin-IIA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H110N16O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1391.6780 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1390.81840 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(2S)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(2S)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H110N16O18/c1-31(2)29-38(47(87)77-64(22,23)57(98)80-28-24-25-39(80)48(88)71-43(33(5)6)50(90)91)69-41(83)30-66-51(92)58(10,11)78-49(89)42(32(3)4)72-55(96)61(16,17)76-46(86)37(26-27-40(65)82)70-54(95)62(18,19)79-56(97)63(20,21)75-45(85)35(8)68-53(94)60(14,15)74-44(84)34(7)67-52(93)59(12,13)73-36(9)81/h31-35,37-39,42-43H,24-30H2,1-23H3,(H2,65,82)(H,66,92)(H,67,93)(H,68,94)(H,69,83)(H,70,95)(H,71,88)(H,72,96)(H,73,81)(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,89)(H,79,97)(H,90,91) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRDRZVACMTUBSJ-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 polypeptides. These are peptides containing ten or more amino acid residues. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA018158 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444882 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588147 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
