Showing NP-Card for Harzianin PCu 4 (NP0023670)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:43:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023670 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Harzianin PCu 4 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Harzianin PCu 4 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Harzianin PCu 4 is found in Trichoderma sp. Harzianin PCu 4 was first documented in 1998 (PMID: 9544939). Based on a literature review very few articles have been published on Harzianin PCu 4. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023670 (Harzianin PCu 4)
Mrv1652307042108203D
217219 0 0 0 0 999 V2000
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54160 1 0 0 0 0
56161 1 0 0 0 0
56162 1 0 0 0 0
56163 1 0 0 0 0
57164 1 0 0 0 0
57165 1 0 0 0 0
57166 1 0 0 0 0
61167 1 0 0 0 0
61168 1 0 0 0 0
62169 1 0 0 0 0
62170 1 0 0 0 0
63171 1 0 0 0 0
63172 1 0 0 0 0
64173 1 1 0 0 0
67174 1 0 0 0 0
69175 1 0 0 0 0
69176 1 0 0 0 0
69177 1 0 0 0 0
70178 1 0 0 0 0
70179 1 0 0 0 0
70180 1 0 0 0 0
73181 1 0 0 0 0
74182 1 6 0 0 0
75183 1 0 0 0 0
75184 1 0 0 0 0
76185 1 1 0 0 0
77186 1 0 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
78189 1 0 0 0 0
78190 1 0 0 0 0
78191 1 0 0 0 0
81192 1 0 0 0 0
83193 1 0 0 0 0
83194 1 0 0 0 0
83195 1 0 0 0 0
84196 1 0 0 0 0
84197 1 0 0 0 0
84198 1 0 0 0 0
88199 1 0 0 0 0
88200 1 0 0 0 0
89201 1 0 0 0 0
89202 1 0 0 0 0
90203 1 0 0 0 0
90204 1 0 0 0 0
91205 1 1 0 0 0
94206 1 0 0 0 0
95207 1 6 0 0 0
96208 1 0 0 0 0
96209 1 0 0 0 0
97210 1 0 0 0 0
98211 1 1 0 0 0
99212 1 0 0 0 0
99213 1 0 0 0 0
99214 1 0 0 0 0
100215 1 0 0 0 0
100216 1 0 0 0 0
100217 1 0 0 0 0
M END
3D MOL for NP0023670 (Harzianin PCu 4)
RDKit 3D
217219 0 0 0 0 0 0 0 0999 V2000
-1.1823 -0.6846 -4.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 -1.8891 -3.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -1.5421 -2.1074 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1579 -2.7868 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -0.4930 -1.2095 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0506 -1.0138 -0.7419 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1909 -0.1468 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0814 1.1046 -0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 -0.8493 -0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9115 -1.7349 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -0.9173 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 -0.0278 0.3352 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 -0.1141 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 -0.9497 2.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2766 0.6908 1.9556 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2344 2.1087 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5729 2.3341 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6705 0.9344 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4741 0.1208 1.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0317 -1.1628 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0365 -1.2093 2.9798 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5152 -2.2501 0.8836 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4551 -2.7874 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4404 -3.4719 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8152 -2.4753 0.3918 N 0 0 0 0 0 0 0 0 0 0 0 0
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-14.7027 5.0626 -3.4092 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.9918 2.8807 -3.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1975 1.7498 -0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.4583 1.2530 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8143 0.5079 1.8268 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.7892 1.6899 1.6878 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.8831 3.1755 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8442 1.1150 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0588 1.1119 2.9746 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.0407 -0.2998 3.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4198 -0.8187 4.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7781 -1.1144 2.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -0.2291 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 -1.0871 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 0.9773 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 1.0854 1.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5654 2.4144 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 0.9083 2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7933 -0.0294 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 -0.3749 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 -0.7709 1.4511 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 -1.9401 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5604 -2.9707 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -2.2959 3.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2292 -0.8149 2.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6505 -0.3774 2.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4508 -1.0365 3.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0855 0.7319 2.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 1.1274 2.0447 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0775 1.3467 3.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4154 2.5866 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2289 0.2914 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5702 -0.4910 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6006 0.2596 0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3090 -0.5786 0.0151 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2956 -1.5126 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6733 -2.4643 1.6613 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6266 -3.3822 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7946 -3.3919 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0898 0.3605 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2379 1.5809 -0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7160 -0.0486 -2.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4942 1.0030 -2.7741 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0324 0.2872 -4.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5903 2.0938 -3.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 1.3258 -1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9616 0.4149 -1.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3774 2.5298 -1.8370 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2217 3.7152 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8083 4.7848 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8548 4.0651 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5029 2.6047 -0.8930 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6634 1.8041 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7626 1.5092 -2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6483 1.3687 -0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7863 0.5823 -0.8338 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0542 1.3591 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1792 1.5816 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8457 -0.7398 -0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6249 -1.5823 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0941 -1.4639 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6442 -1.0353 -5.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 0.1221 -3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1680 -0.2532 -4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 -2.3980 -3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 -2.6219 -3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 -1.1021 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 -2.7396 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -3.7228 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4884 -2.7574 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9752 0.4314 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -2.0378 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -1.5171 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 -2.3454 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7490 -2.3230 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0890 0.0382 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 0.7151 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4714 0.5975 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0842 2.8434 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4364 2.3009 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4053 2.4637 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5344 3.0733 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9709 0.9184 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7206 0.9833 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7772 -3.8372 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3203 -2.1628 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5377 -2.9060 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5136 -3.3430 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3156 -3.2461 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5787 -4.3830 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5104 -3.0764 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5183 -2.6090 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4487 -2.4522 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9435 -3.8884 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6706 -3.6861 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4883 -1.5112 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8481 -1.2727 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7168 -2.4533 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3588 -5.2195 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6323 -3.9976 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2118 -4.1061 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3936 -0.5182 -2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4258 1.3046 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7099 2.7657 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2258 2.4247 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5408 4.2829 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9063 4.7406 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1255 5.7370 -3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.9036 2.4361 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2409 3.5201 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5518 3.5389 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8904 3.6862 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6079 1.8770 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3721 0.2448 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3147 0.6983 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2461 1.7648 3.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3814 -1.9018 4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.5997 -0.4136 5.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 1.7557 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 2.8261 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5221 2.3313 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 3.1635 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 -0.1518 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 1.5212 3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 1.1869 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3011 -1.5970 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 -2.2964 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6393 -3.2574 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9251 -3.8364 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 -2.5757 3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 -2.5486 3.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5861 -0.2537 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 1.2313 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8122 2.1827 3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5214 0.4707 3.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2514 1.7635 4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8821 2.4842 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4460 2.8676 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 3.1187 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2159 0.8605 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 -1.0704 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8481 -2.0994 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0219 -0.9121 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2226 -1.9987 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1453 -2.8269 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8190 -3.6023 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0596 -4.2911 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8831 -4.2390 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7925 -2.8653 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6186 -3.8654 3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6114 -1.0005 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1222 0.0678 -3.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4396 -0.5874 -4.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9177 1.0066 -4.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0293 2.5806 -4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2207 2.7771 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6676 1.5719 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1404 3.9850 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7829 3.6499 -3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9928 5.1530 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1953 5.6139 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8900 4.3956 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8739 4.2391 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1493 2.2662 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5066 1.6463 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7121 0.3800 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9771 2.3790 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9746 0.8389 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3411 1.6495 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.5299 -1.8620 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7300 -1.0367 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7166 -2.5583 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0368 -2.5483 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9715 -1.0361 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2204 -1.4347 -1.6562 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 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
22 20 1 1
22 23 1 0
22 24 1 0
22 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
28 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 2 0
36 42 1 0
42 43 1 0
43 44 2 0
45 43 1 6
45 46 1 0
45 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
5 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
55 58 1 6
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 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
68 70 1 0
68 71 1 6
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
74 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 1 0
82 84 1 0
82 85 1 1
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 2 0
92 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
95 98 1 0
98 99 1 0
98100 1 0
19 15 1 0
64 60 1 0
91 87 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
2105 1 0
3106 1 6
4107 1 0
4108 1 0
4109 1 0
5110 1 6
6111 1 0
9112 1 1
10113 1 0
10114 1 0
11115 1 0
12116 1 0
15117 1 1
16118 1 0
16119 1 0
17120 1 0
17121 1 0
18122 1 0
18123 1 0
23124 1 0
23125 1 0
23126 1 0
24127 1 0
24128 1 0
24129 1 0
25130 1 0
28131 1 6
29132 1 0
29133 1 0
30134 1 6
31135 1 0
31136 1 0
31137 1 0
32138 1 0
32139 1 0
32140 1 0
33141 1 0
36142 1 6
37143 1 0
37144 1 0
38145 1 0
38146 1 0
40147 1 0
40148 1 0
42149 1 0
46150 1 0
46151 1 0
46152 1 0
47153 1 0
47154 1 0
47155 1 0
48156 1 0
50157 1 0
50158 1 0
50159 1 0
54160 1 0
56161 1 0
56162 1 0
56163 1 0
57164 1 0
57165 1 0
57166 1 0
61167 1 0
61168 1 0
62169 1 0
62170 1 0
63171 1 0
63172 1 0
64173 1 1
67174 1 0
69175 1 0
69176 1 0
69177 1 0
70178 1 0
70179 1 0
70180 1 0
73181 1 0
74182 1 6
75183 1 0
75184 1 0
76185 1 1
77186 1 0
77187 1 0
77188 1 0
78189 1 0
78190 1 0
78191 1 0
81192 1 0
83193 1 0
83194 1 0
83195 1 0
84196 1 0
84197 1 0
84198 1 0
88199 1 0
88200 1 0
89201 1 0
89202 1 0
90203 1 0
90204 1 0
91205 1 1
94206 1 0
95207 1 6
96208 1 0
96209 1 0
97210 1 0
98211 1 1
99212 1 0
99213 1 0
99214 1 0
100215 1 0
100216 1 0
100217 1 0
M END
3D SDF for NP0023670 (Harzianin PCu 4)
Mrv1652307042108203D
217219 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0023670
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[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])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])O[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])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H117N15O17/c1-20-39(8)50(75-52(89)45(35-85)72-56(93)47-25-22-30-82(47)61(98)66(14,15)77-53(90)42(32-36(2)3)70-51(88)41(27-28-49(69)87)73-59(96)64(10,11)76-40(9)86)58(95)80-68(18,19)63(100)83-31-23-26-48(83)57(94)79-65(12,13)60(97)74-43(33-37(4)5)54(91)78-67(16,17)62(99)81-29-21-24-46(81)55(92)71-44(34-84)38(6)7/h36-39,41-48,50,84-85H,20-35H2,1-19H3,(H2,69,87)(H,70,88)(H,71,92)(H,72,93)(H,73,96)(H,74,97)(H,75,89)(H,76,86)(H,77,90)(H,78,91)(H,79,94)(H,80,95)/t39-,41-,42+,43+,44-,45-,46+,47+,48-,50+/m0/s1
> <INCHI_KEY>
JZKMGYBXOYOMDP-UHFFFAOYSA-N
> <FORMULA>
C68H117N15O17
> <MOLECULAR_WEIGHT>
1416.772
> <EXACT_MASS>
1415.875187367
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
217
> <JCHEM_AVERAGE_POLARIZABILITY>
153.53508157009495
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(2-acetamido-2-methylpropanamido)-N-[(1R)-1-({1-[(2R)-2-{[(1S)-2-hydroxy-1-{[(1R,2S)-1-({1-[(2S)-2-[(1-{[(1R)-1-({1-[(2R)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide
> <JCHEM_LOGP>
-2.5522839169999965
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.73937946557705
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.374955239331447
> <JCHEM_POLAR_SURFACE_AREA>
464.57999999999987
> <JCHEM_REFRACTIVITY>
365.6694
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-acetamido-2-methylpropanamido)-N-[(1R)-1-({1-[(2R)-2-{[(1S)-2-hydroxy-1-{[(1R,2S)-1-({1-[(2S)-2-[(1-{[(1R)-1-({1-[(2R)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023670 (Harzianin PCu 4)
RDKit 3D
217219 0 0 0 0 0 0 0 0999 V2000
-1.1823 -0.6846 -4.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8391 -0.4930 -1.2095 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023670 (Harzianin PCu 4)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -1.182 -0.685 -4.172 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.932 -1.889 -3.322 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.110 -1.542 -2.107 0.00 0.00 C+0 HETATM 4 C UNK 0 0.158 -2.787 -1.282 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.839 -0.493 -1.210 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.051 -1.014 -0.742 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.191 -0.147 -0.488 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.081 1.105 -0.669 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.384 -0.849 -0.039 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.912 -1.735 -1.213 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.299 -0.917 -2.247 0.00 0.00 O+0 HETATM 12 N UNK 0 -5.482 -0.028 0.335 0.00 0.00 N+0 HETATM 13 C UNK 0 -6.125 -0.114 1.595 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.654 -0.950 2.430 0.00 0.00 O+0 HETATM 15 C UNK 0 -7.277 0.691 1.956 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.234 2.109 1.579 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.573 2.334 0.860 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.671 0.934 0.109 0.00 0.00 C+0 HETATM 19 N UNK 0 -8.474 0.121 1.241 0.00 0.00 N+0 HETATM 20 C UNK 0 -9.032 -1.163 1.669 0.00 0.00 C+0 HETATM 21 O UNK 0 -9.037 -1.209 2.980 0.00 0.00 O+0 HETATM 22 C UNK 0 -9.515 -2.250 0.884 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.455 -2.787 -0.105 0.00 0.00 C+0 HETATM 24 C UNK 0 -9.440 -3.472 1.962 0.00 0.00 C+0 HETATM 25 N UNK 0 -10.815 -2.475 0.392 0.00 0.00 N+0 HETATM 26 C UNK 0 -11.270 -1.823 -0.810 0.00 0.00 C+0 HETATM 27 O UNK 0 -10.555 -1.024 -1.476 0.00 0.00 O+0 HETATM 28 C UNK 0 -12.610 -2.059 -1.350 0.00 0.00 C+0 HETATM 29 C UNK 0 -13.439 -2.875 -0.409 0.00 0.00 C+0 HETATM 30 C UNK 0 -14.810 -3.157 -0.983 0.00 0.00 C+0 HETATM 31 C UNK 0 -15.670 -1.988 -1.272 0.00 0.00 C+0 HETATM 32 C UNK 0 -15.523 -4.146 -0.114 0.00 0.00 C+0 HETATM 33 N UNK 0 -13.168 -0.778 -1.686 0.00 0.00 N+0 HETATM 34 C UNK 0 -13.427 0.199 -0.631 0.00 0.00 C+0 HETATM 35 O UNK 0 -13.115 -0.084 0.523 0.00 0.00 O+0 HETATM 36 C UNK 0 -14.067 1.464 -1.025 0.00 0.00 C+0 HETATM 37 C UNK 0 -13.101 2.635 -0.979 0.00 0.00 C+0 HETATM 38 C UNK 0 -13.687 3.927 -1.433 0.00 0.00 C+0 HETATM 39 C UNK 0 -14.126 3.895 -2.860 0.00 0.00 C+0 HETATM 40 N UNK 0 -14.703 5.063 -3.409 0.00 0.00 N+0 HETATM 41 O UNK 0 -13.992 2.881 -3.549 0.00 0.00 O+0 HETATM 42 N UNK 0 -15.197 1.750 -0.175 0.00 0.00 N+0 HETATM 43 C UNK 0 -15.458 1.253 1.099 0.00 0.00 C+0 HETATM 44 O UNK 0 -14.814 0.508 1.827 0.00 0.00 O+0 HETATM 45 C UNK 0 -16.789 1.690 1.688 0.00 0.00 C+0 HETATM 46 C UNK 0 -16.883 3.176 1.633 0.00 0.00 C+0 HETATM 47 C UNK 0 -17.844 1.115 0.700 0.00 0.00 C+0 HETATM 48 N UNK 0 -17.059 1.112 2.975 0.00 0.00 N+0 HETATM 49 C UNK 0 -17.041 -0.300 3.051 0.00 0.00 C+0 HETATM 50 C UNK 0 -17.420 -0.819 4.479 0.00 0.00 C+0 HETATM 51 O UNK 0 -16.778 -1.114 2.233 0.00 0.00 O+0 HETATM 52 C UNK 0 0.124 -0.229 -0.118 0.00 0.00 C+0 HETATM 53 O UNK 0 0.315 -1.087 0.770 0.00 0.00 O+0 HETATM 54 N UNK 0 0.832 0.977 -0.085 0.00 0.00 N+0 HETATM 55 C UNK 0 1.878 1.085 1.030 0.00 0.00 C+0 HETATM 56 C UNK 0 2.565 2.414 0.949 0.00 0.00 C+0 HETATM 57 C UNK 0 1.176 0.908 2.324 0.00 0.00 C+0 HETATM 58 C UNK 0 2.793 -0.029 0.718 0.00 0.00 C+0 HETATM 59 O UNK 0 2.716 -0.375 -0.551 0.00 0.00 O+0 HETATM 60 N UNK 0 3.685 -0.771 1.451 0.00 0.00 N+0 HETATM 61 C UNK 0 4.383 -1.940 0.802 0.00 0.00 C+0 HETATM 62 C UNK 0 4.560 -2.971 1.846 0.00 0.00 C+0 HETATM 63 C UNK 0 4.140 -2.296 3.142 0.00 0.00 C+0 HETATM 64 C UNK 0 4.229 -0.815 2.785 0.00 0.00 C+0 HETATM 65 C UNK 0 5.651 -0.377 2.802 0.00 0.00 C+0 HETATM 66 O UNK 0 6.451 -1.036 3.523 0.00 0.00 O+0 HETATM 67 N UNK 0 6.085 0.732 2.043 0.00 0.00 N+0 HETATM 68 C UNK 0 7.500 1.127 2.045 0.00 0.00 C+0 HETATM 69 C UNK 0 8.078 1.347 3.399 0.00 0.00 C+0 HETATM 70 C UNK 0 7.415 2.587 1.442 0.00 0.00 C+0 HETATM 71 C UNK 0 8.229 0.291 1.117 0.00 0.00 C+0 HETATM 72 O UNK 0 7.570 -0.491 0.346 0.00 0.00 O+0 HETATM 73 N UNK 0 9.601 0.260 0.983 0.00 0.00 N+0 HETATM 74 C UNK 0 10.309 -0.579 0.015 0.00 0.00 C+0 HETATM 75 C UNK 0 11.296 -1.513 0.687 0.00 0.00 C+0 HETATM 76 C UNK 0 10.673 -2.464 1.661 0.00 0.00 C+0 HETATM 77 C UNK 0 9.627 -3.382 1.057 0.00 0.00 C+0 HETATM 78 C UNK 0 11.795 -3.392 2.130 0.00 0.00 C+0 HETATM 79 C UNK 0 11.090 0.361 -0.824 0.00 0.00 C+0 HETATM 80 O UNK 0 11.238 1.581 -0.499 0.00 0.00 O+0 HETATM 81 N UNK 0 11.716 -0.049 -2.051 0.00 0.00 N+0 HETATM 82 C UNK 0 12.494 1.003 -2.774 0.00 0.00 C+0 HETATM 83 C UNK 0 13.032 0.287 -4.024 0.00 0.00 C+0 HETATM 84 C UNK 0 11.590 2.094 -3.221 0.00 0.00 C+0 HETATM 85 C UNK 0 13.609 1.326 -1.883 0.00 0.00 C+0 HETATM 86 O UNK 0 13.962 0.415 -1.011 0.00 0.00 O+0 HETATM 87 N UNK 0 14.377 2.530 -1.837 0.00 0.00 N+0 HETATM 88 C UNK 0 14.222 3.715 -2.602 0.00 0.00 C+0 HETATM 89 C UNK 0 14.808 4.785 -1.661 0.00 0.00 C+0 HETATM 90 C UNK 0 15.855 4.065 -0.884 0.00 0.00 C+0 HETATM 91 C UNK 0 15.503 2.605 -0.893 0.00 0.00 C+0 HETATM 92 C UNK 0 16.663 1.804 -1.337 0.00 0.00 C+0 HETATM 93 O UNK 0 16.763 1.509 -2.550 0.00 0.00 O+0 HETATM 94 N UNK 0 17.648 1.369 -0.426 0.00 0.00 N+0 HETATM 95 C UNK 0 18.786 0.582 -0.834 0.00 0.00 C+0 HETATM 96 C UNK 0 20.054 1.359 -0.509 0.00 0.00 C+0 HETATM 97 O UNK 0 20.179 1.582 0.856 0.00 0.00 O+0 HETATM 98 C UNK 0 18.846 -0.740 -0.079 0.00 0.00 C+0 HETATM 99 C UNK 0 17.625 -1.582 -0.341 0.00 0.00 C+0 HETATM 100 C UNK 0 20.094 -1.464 -0.558 0.00 0.00 C+0 HETATM 101 H UNK 0 -1.644 -1.035 -5.143 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.759 0.122 -3.722 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.168 -0.253 -4.447 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.887 -2.398 -3.030 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.330 -2.622 -3.894 0.00 0.00 H+0 HETATM 106 H UNK 0 0.841 -1.102 -2.412 0.00 0.00 H+0 HETATM 107 H UNK 0 1.235 -2.740 -0.951 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.001 -3.723 -1.902 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.488 -2.757 -0.389 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.975 0.431 -1.839 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.234 -2.038 -0.550 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.125 -1.517 0.813 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.064 -2.345 -1.563 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.749 -2.323 -0.854 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.089 0.038 -2.108 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.820 0.715 -0.347 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.471 0.598 3.064 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.084 2.843 2.408 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.436 2.301 0.797 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.405 2.464 1.545 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.534 3.073 0.059 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.971 0.918 -0.704 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.721 0.983 -0.289 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.777 -3.837 -0.322 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.320 -2.163 -0.972 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.538 -2.906 0.552 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.514 -3.343 2.521 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.316 -3.246 2.600 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.579 -4.383 1.397 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.510 -3.076 0.850 0.00 0.00 H+0 HETATM 131 H UNK 0 -12.518 -2.609 -2.356 0.00 0.00 H+0 HETATM 132 H UNK 0 -13.449 -2.452 0.580 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.944 -3.888 -0.323 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.671 -3.686 -1.988 0.00 0.00 H+0 HETATM 135 H UNK 0 -15.488 -1.511 -2.281 0.00 0.00 H+0 HETATM 136 H UNK 0 -15.848 -1.273 -0.469 0.00 0.00 H+0 HETATM 137 H UNK 0 -16.717 -2.453 -1.442 0.00 0.00 H+0 HETATM 138 H UNK 0 -15.359 -5.220 -0.425 0.00 0.00 H+0 HETATM 139 H UNK 0 -16.632 -3.998 -0.091 0.00 0.00 H+0 HETATM 140 H UNK 0 -15.212 -4.106 0.941 0.00 0.00 H+0 HETATM 141 H UNK 0 -13.394 -0.518 -2.641 0.00 0.00 H+0 HETATM 142 H UNK 0 -14.426 1.305 -2.071 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.710 2.766 0.066 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.226 2.425 -1.617 0.00 0.00 H+0 HETATM 145 H UNK 0 -14.541 4.283 -0.788 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.906 4.741 -1.351 0.00 0.00 H+0 HETATM 147 H UNK 0 -14.126 5.737 -3.933 0.00 0.00 H+0 HETATM 148 H UNK 0 -15.717 5.241 -3.284 0.00 0.00 H+0 HETATM 149 H UNK 0 -15.904 2.436 -0.633 0.00 0.00 H+0 HETATM 150 H UNK 0 -17.241 3.520 0.630 0.00 0.00 H+0 HETATM 151 H UNK 0 -17.552 3.539 2.458 0.00 0.00 H+0 HETATM 152 H UNK 0 -15.890 3.686 1.821 0.00 0.00 H+0 HETATM 153 H UNK 0 -18.608 1.877 0.468 0.00 0.00 H+0 HETATM 154 H UNK 0 -18.372 0.245 1.199 0.00 0.00 H+0 HETATM 155 H UNK 0 -17.315 0.698 -0.169 0.00 0.00 H+0 HETATM 156 H UNK 0 -17.246 1.765 3.772 0.00 0.00 H+0 HETATM 157 H UNK 0 -17.381 -1.902 4.495 0.00 0.00 H+0 HETATM 158 H UNK 0 -18.391 -0.435 4.708 0.00 0.00 H+0 HETATM 159 H UNK 0 -16.600 -0.414 5.119 0.00 0.00 H+0 HETATM 160 H UNK 0 0.726 1.756 -0.684 0.00 0.00 H+0 HETATM 161 H UNK 0 2.868 2.826 1.953 0.00 0.00 H+0 HETATM 162 H UNK 0 3.522 2.331 0.376 0.00 0.00 H+0 HETATM 163 H UNK 0 1.934 3.163 0.397 0.00 0.00 H+0 HETATM 164 H UNK 0 1.171 -0.152 2.704 0.00 0.00 H+0 HETATM 165 H UNK 0 1.627 1.521 3.162 0.00 0.00 H+0 HETATM 166 H UNK 0 0.079 1.187 2.280 0.00 0.00 H+0 HETATM 167 H UNK 0 5.301 -1.597 0.335 0.00 0.00 H+0 HETATM 168 H UNK 0 3.734 -2.296 -0.059 0.00 0.00 H+0 HETATM 169 H UNK 0 5.639 -3.257 1.895 0.00 0.00 H+0 HETATM 170 H UNK 0 3.925 -3.836 1.623 0.00 0.00 H+0 HETATM 171 H UNK 0 3.123 -2.576 3.440 0.00 0.00 H+0 HETATM 172 H UNK 0 4.841 -2.549 3.944 0.00 0.00 H+0 HETATM 173 H UNK 0 3.586 -0.254 3.462 0.00 0.00 H+0 HETATM 174 H UNK 0 5.375 1.231 1.488 0.00 0.00 H+0 HETATM 175 H UNK 0 8.812 2.183 3.344 0.00 0.00 H+0 HETATM 176 H UNK 0 8.521 0.471 3.857 0.00 0.00 H+0 HETATM 177 H UNK 0 7.251 1.764 4.041 0.00 0.00 H+0 HETATM 178 H UNK 0 6.882 2.484 0.500 0.00 0.00 H+0 HETATM 179 H UNK 0 8.446 2.868 1.300 0.00 0.00 H+0 HETATM 180 H UNK 0 6.871 3.119 2.230 0.00 0.00 H+0 HETATM 181 H UNK 0 10.216 0.861 1.598 0.00 0.00 H+0 HETATM 182 H UNK 0 9.576 -1.070 -0.620 0.00 0.00 H+0 HETATM 183 H UNK 0 11.848 -2.099 -0.075 0.00 0.00 H+0 HETATM 184 H UNK 0 12.022 -0.912 1.239 0.00 0.00 H+0 HETATM 185 H UNK 0 10.223 -1.999 2.535 0.00 0.00 H+0 HETATM 186 H UNK 0 9.145 -2.827 0.220 0.00 0.00 H+0 HETATM 187 H UNK 0 8.819 -3.602 1.795 0.00 0.00 H+0 HETATM 188 H UNK 0 10.060 -4.291 0.581 0.00 0.00 H+0 HETATM 189 H UNK 0 11.883 -4.239 1.380 0.00 0.00 H+0 HETATM 190 H UNK 0 12.793 -2.865 2.051 0.00 0.00 H+0 HETATM 191 H UNK 0 11.619 -3.865 3.083 0.00 0.00 H+0 HETATM 192 H UNK 0 11.611 -1.000 -2.381 0.00 0.00 H+0 HETATM 193 H UNK 0 14.122 0.068 -3.900 0.00 0.00 H+0 HETATM 194 H UNK 0 12.440 -0.587 -4.279 0.00 0.00 H+0 HETATM 195 H UNK 0 12.918 1.007 -4.894 0.00 0.00 H+0 HETATM 196 H UNK 0 12.029 2.581 -4.128 0.00 0.00 H+0 HETATM 197 H UNK 0 11.221 2.777 -2.466 0.00 0.00 H+0 HETATM 198 H UNK 0 10.668 1.572 -3.636 0.00 0.00 H+0 HETATM 199 H UNK 0 13.140 3.985 -2.738 0.00 0.00 H+0 HETATM 200 H UNK 0 14.783 3.650 -3.549 0.00 0.00 H+0 HETATM 201 H UNK 0 13.993 5.153 -0.982 0.00 0.00 H+0 HETATM 202 H UNK 0 15.195 5.614 -2.277 0.00 0.00 H+0 HETATM 203 H UNK 0 15.890 4.396 0.183 0.00 0.00 H+0 HETATM 204 H UNK 0 16.874 4.239 -1.302 0.00 0.00 H+0 HETATM 205 H UNK 0 15.149 2.266 0.119 0.00 0.00 H+0 HETATM 206 H UNK 0 17.507 1.646 0.598 0.00 0.00 H+0 HETATM 207 H UNK 0 18.712 0.380 -1.921 0.00 0.00 H+0 HETATM 208 H UNK 0 19.977 2.379 -0.972 0.00 0.00 H+0 HETATM 209 H UNK 0 20.975 0.839 -0.856 0.00 0.00 H+0 HETATM 210 H UNK 0 19.341 1.650 1.351 0.00 0.00 H+0 HETATM 211 H UNK 0 18.949 -0.492 0.994 0.00 0.00 H+0 HETATM 212 H UNK 0 17.530 -1.862 -1.432 0.00 0.00 H+0 HETATM 213 H UNK 0 16.730 -1.037 0.036 0.00 0.00 H+0 HETATM 214 H UNK 0 17.717 -2.558 0.196 0.00 0.00 H+0 HETATM 215 H UNK 0 20.037 -2.548 -0.290 0.00 0.00 H+0 HETATM 216 H UNK 0 20.971 -1.036 -0.034 0.00 0.00 H+0 HETATM 217 H UNK 0 20.220 -1.435 -1.656 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 1 3 104 105 CONECT 3 2 4 5 106 CONECT 4 3 107 108 109 CONECT 5 3 6 52 110 CONECT 6 5 7 111 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 12 112 CONECT 10 9 11 113 114 CONECT 11 10 115 CONECT 12 9 13 116 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 19 117 CONECT 16 15 17 118 119 CONECT 17 16 18 120 121 CONECT 18 17 19 122 123 CONECT 19 18 20 15 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 25 CONECT 23 22 124 125 126 CONECT 24 22 127 128 129 CONECT 25 22 26 130 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 131 CONECT 29 28 30 132 133 CONECT 30 29 31 32 134 CONECT 31 30 135 136 137 CONECT 32 30 138 139 140 CONECT 33 28 34 141 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 42 142 CONECT 37 36 38 143 144 CONECT 38 37 39 145 146 CONECT 39 38 40 41 CONECT 40 39 147 148 CONECT 41 39 CONECT 42 36 43 149 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 48 CONECT 46 45 150 151 152 CONECT 47 45 153 154 155 CONECT 48 45 49 156 CONECT 49 48 50 51 CONECT 50 49 157 158 159 CONECT 51 49 CONECT 52 5 53 54 CONECT 53 52 CONECT 54 52 55 160 CONECT 55 54 56 57 58 CONECT 56 55 161 162 163 CONECT 57 55 164 165 166 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 64 CONECT 61 60 62 167 168 CONECT 62 61 63 169 170 CONECT 63 62 64 171 172 CONECT 64 63 65 60 173 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 174 CONECT 68 67 69 70 71 CONECT 69 68 175 176 177 CONECT 70 68 178 179 180 CONECT 71 68 72 73 CONECT 72 71 CONECT 73 71 74 181 CONECT 74 73 75 79 182 CONECT 75 74 76 183 184 CONECT 76 75 77 78 185 CONECT 77 76 186 187 188 CONECT 78 76 189 190 191 CONECT 79 74 80 81 CONECT 80 79 CONECT 81 79 82 192 CONECT 82 81 83 84 85 CONECT 83 82 193 194 195 CONECT 84 82 196 197 198 CONECT 85 82 86 87 CONECT 86 85 CONECT 87 85 88 91 CONECT 88 87 89 199 200 CONECT 89 88 90 201 202 CONECT 90 89 91 203 204 CONECT 91 90 92 87 205 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 206 CONECT 95 94 96 98 207 CONECT 96 95 97 208 209 CONECT 97 96 210 CONECT 98 95 99 100 211 CONECT 99 98 212 213 214 CONECT 100 98 215 216 217 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 2 CONECT 106 3 CONECT 107 4 CONECT 108 4 CONECT 109 4 CONECT 110 5 CONECT 111 6 CONECT 112 9 CONECT 113 10 CONECT 114 10 CONECT 115 11 CONECT 116 12 CONECT 117 15 CONECT 118 16 CONECT 119 16 CONECT 120 17 CONECT 121 17 CONECT 122 18 CONECT 123 18 CONECT 124 23 CONECT 125 23 CONECT 126 23 CONECT 127 24 CONECT 128 24 CONECT 129 24 CONECT 130 25 CONECT 131 28 CONECT 132 29 CONECT 133 29 CONECT 134 30 CONECT 135 31 CONECT 136 31 CONECT 137 31 CONECT 138 32 CONECT 139 32 CONECT 140 32 CONECT 141 33 CONECT 142 36 CONECT 143 37 CONECT 144 37 CONECT 145 38 CONECT 146 38 CONECT 147 40 CONECT 148 40 CONECT 149 42 CONECT 150 46 CONECT 151 46 CONECT 152 46 CONECT 153 47 CONECT 154 47 CONECT 155 47 CONECT 156 48 CONECT 157 50 CONECT 158 50 CONECT 159 50 CONECT 160 54 CONECT 161 56 CONECT 162 56 CONECT 163 56 CONECT 164 57 CONECT 165 57 CONECT 166 57 CONECT 167 61 CONECT 168 61 CONECT 169 62 CONECT 170 62 CONECT 171 63 CONECT 172 63 CONECT 173 64 CONECT 174 67 CONECT 175 69 CONECT 176 69 CONECT 177 69 CONECT 178 70 CONECT 179 70 CONECT 180 70 CONECT 181 73 CONECT 182 74 CONECT 183 75 CONECT 184 75 CONECT 185 76 CONECT 186 77 CONECT 187 77 CONECT 188 77 CONECT 189 78 CONECT 190 78 CONECT 191 78 CONECT 192 81 CONECT 193 83 CONECT 194 83 CONECT 195 83 CONECT 196 84 CONECT 197 84 CONECT 198 84 CONECT 199 88 CONECT 200 88 CONECT 201 89 CONECT 202 89 CONECT 203 90 CONECT 204 90 CONECT 205 91 CONECT 206 94 CONECT 207 95 CONECT 208 96 CONECT 209 96 CONECT 210 97 CONECT 211 98 CONECT 212 99 CONECT 213 99 CONECT 214 99 CONECT 215 100 CONECT 216 100 CONECT 217 100 MASTER 0 0 0 0 0 0 0 0 217 0 438 0 END SMILES for NP0023670 (Harzianin PCu 4)[H]OC([H])([H])[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])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])O[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])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0023670 (Harzianin PCu 4)InChI=1S/C68H117N15O17/c1-20-39(8)50(75-52(89)45(35-85)72-56(93)47-25-22-30-82(47)61(98)66(14,15)77-53(90)42(32-36(2)3)70-51(88)41(27-28-49(69)87)73-59(96)64(10,11)76-40(9)86)58(95)80-68(18,19)63(100)83-31-23-26-48(83)57(94)79-65(12,13)60(97)74-43(33-37(4)5)54(91)78-67(16,17)62(99)81-29-21-24-46(81)55(92)71-44(34-84)38(6)7/h36-39,41-48,50,84-85H,20-35H2,1-19H3,(H2,69,87)(H,70,88)(H,71,92)(H,72,93)(H,73,96)(H,74,97)(H,75,89)(H,76,86)(H,77,90)(H,78,91)(H,79,94)(H,80,95)/t39-,41-,42+,43+,44-,45-,46+,47+,48-,50+/m0/s1 3D Structure for NP0023670 (Harzianin PCu 4) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H117N15O17 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1416.7720 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1415.87519 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-(2-acetamido-2-methylpropanamido)-N-[(1R)-1-({1-[(2R)-2-{[(1S)-2-hydroxy-1-{[(1R,2S)-1-({1-[(2S)-2-[(1-{[(1R)-1-({1-[(2R)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-(2-acetamido-2-methylpropanamido)-N-[(1R)-1-({1-[(2R)-2-{[(1S)-2-hydroxy-1-{[(1R,2S)-1-({1-[(2S)-2-[(1-{[(1R)-1-({1-[(2R)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H117N15O17/c1-20-39(8)50(75-52(89)45(35-85)72-56(93)47-25-22-30-82(47)61(98)66(14,15)77-53(90)42(32-36(2)3)70-51(88)41(27-28-49(69)87)73-59(96)64(10,11)76-40(9)86)58(95)80-68(18,19)63(100)83-31-23-26-48(83)57(94)79-65(12,13)60(97)74-43(33-37(4)5)54(91)78-67(16,17)62(99)81-29-21-24-46(81)55(92)71-44(34-84)38(6)7/h36-39,41-48,50,84-85H,20-35H2,1-19H3,(H2,69,87)(H,70,88)(H,71,92)(H,72,93)(H,73,96)(H,74,97)(H,75,89)(H,76,86)(H,77,90)(H,78,91)(H,79,94)(H,80,95) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZKMGYBXOYOMDP-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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| Species Where Detected |
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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 | NPA009947 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00016020 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444148 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585846 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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