Showing NP-Card for Jizanpeptin E (NP0018194)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:48:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:27:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018194 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Jizanpeptin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Jizanpeptin E is found in Symploca. Based on a literature review very few articles have been published on CHEMBL4173435. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018194 (Jizanpeptin E)
Mrv1652307042107393D
150152 0 0 0 0 999 V2000
-1.3856 -5.5630 2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -4.2773 1.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9111 -3.8652 0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9399 -4.9831 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4972 -2.5359 -0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3864 -2.0714 -1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 -1.8740 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 -2.4542 -1.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 -1.0881 -0.0472 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4669 -2.0186 0.6583 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4015 -2.7887 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 -4.0628 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9259 -4.7714 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1430 -4.2631 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0346 -4.9845 -2.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5909 -6.2966 -2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4871 -3.0047 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1704 -2.2189 -1.8575 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.6027 -2.2907 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 0.1032 -0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 0.0264 -2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3366 1.3317 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8229 2.2712 -0.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 1.6631 1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4286 2.2420 1.9481 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3940 2.6696 3.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3928 1.0183 1.9833 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7572 1.4981 2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 2.5224 1.7456 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6464 2.3235 2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 1.4064 2.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6767 3.4673 1.8351 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9384 4.2045 0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3892 4.4463 0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2243 3.9971 1.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5031 4.3629 1.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 3.0998 2.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9603 3.4697 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 4.3289 2.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 3.1687 0.7085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5789 3.2218 -0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2219 4.5904 -1.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3126 5.5987 -1.1781 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5297 5.1984 -1.8846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 6.0578 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 5.6779 -2.8536 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 7.4385 -1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 2.1923 1.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 0.7978 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 0.1209 2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 -0.0720 -0.0888 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5042 -0.9078 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 -0.4884 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8574 0.7348 -1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -1.4248 -1.4831 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1114 -1.0040 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0399 -1.9274 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 -3.1517 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3679 -1.5462 -0.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2999 -0.9176 1.3142 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5696 -0.6760 1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4962 -0.0705 3.3780 S 0 0 2 0 0 6 0 0 0 0 0 0
9.0567 0.0820 3.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.1837 -1.1945 4.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1002 -2.7399 0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2635 -2.7036 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 -1.4491 -3.0250 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2510 -0.0963 -3.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2809 -0.9612 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3527 -0.1620 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1186 -2.6902 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2807 -6.6670 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5788 -6.2455 -3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6108 -7.0085 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9404 -1.2915 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 0.1331 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9962 0.9347 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9921 -0.8275 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 0.6867 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9606 2.8551 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3312 2.8363 3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7469 1.8724 4.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0267 3.5482 3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5228 0.6333 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0273 0.3346 2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9540 2.5509 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5676 0.9250 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9257 1.2376 3.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 4.1986 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 3.6124 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 5.1930 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 5.5290 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7144 3.9810 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6162 5.2061 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 2.2903 2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 4.1947 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7634 2.4929 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9286 4.5162 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5149 5.9913 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9628 6.5048 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6162 4.7867 -3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4908 6.2277 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 7.6294 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 8.2118 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 2.5855 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 0.5710 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -1.9669 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6276 -2.4477 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3443 -0.0041 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9192 -0.8813 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7901 0.0480 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7212 -1.5800 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3185 -2.0607 3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8151 -3.6549 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8412 -1.8005 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0801 -2.6972 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8773 -1.7315 -3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3991 0.3151 -4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5126 0.6601 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1131 -0.2417 -4.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9329 -2.4816 -4.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9040 -2.1645 -3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6116 -3.4434 -3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 -1.6753 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 0.3892 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 0.6399 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -0.7695 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
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60 61 1 0 0 0 0
62 61 1 6 0 0 0
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59 66 1 0 0 0 0
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73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 5 1 0 0 0 0
19 11 1 0 0 0 0
35 29 1 0 0 0 0
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3 81 1 1 0 0 0
4 82 1 0 0 0 0
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6 86 1 0 0 0 0
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10 88 1 0 0 0 0
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12 90 1 0 0 0 0
13 91 1 0 0 0 0
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19 95 1 0 0 0 0
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M END
3D MOL for NP0018194 (Jizanpeptin E)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
-1.3856 -5.5630 2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -4.2773 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -3.8652 0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9399 -4.9831 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4972 -2.5359 -0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3864 -2.0714 -1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 -1.8740 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 -2.4542 -1.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 -1.0881 -0.0472 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4669 -2.0186 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4015 -2.7887 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 -4.0628 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9259 -4.7714 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1430 -4.2631 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0346 -4.9845 -2.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5909 -6.2966 -2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4871 -3.0047 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1704 -2.2189 -1.8575 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.6027 -2.2907 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 0.1032 -0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 0.0264 -2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3366 1.3317 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8229 2.2712 -0.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 1.6631 1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4286 2.2420 1.9481 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3940 2.6696 3.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3928 1.0183 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7572 1.4981 2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 2.5224 1.7456 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6464 2.3235 2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 1.4064 2.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6767 3.4673 1.8351 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.4332 6.0578 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 5.6779 -2.8536 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 7.4385 -1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 2.1923 1.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 0.7978 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 0.1209 2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 -0.0720 -0.0888 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5042 -0.9078 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 -0.4884 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8574 0.7348 -1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -1.4248 -1.4831 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.7018 -3.1517 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3679 -1.5462 -0.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2999 -0.9176 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5696 -0.6760 1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4962 -0.0705 3.3780 S 0 0 2 0 0 6 0 0 0 0 0 0
9.0567 0.0820 3.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2831 1.1929 3.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1837 -1.1945 4.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1002 -2.7399 0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0018194 (Jizanpeptin E)
Mrv1652307042107393D
150152 0 0 0 0 999 V2000
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62 63 2 0 0 0 0
62 64 2 0 0 0 0
62 65 1 0 0 0 0
59 66 1 0 0 0 0
66 67 1 0 0 0 0
55 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
51 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 5 1 0 0 0 0
19 11 1 0 0 0 0
35 29 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 0 0 0 0
2 80 1 0 0 0 0
3 81 1 1 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 1 0 0 0
6 86 1 0 0 0 0
9 87 1 1 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
19 95 1 0 0 0 0
21 96 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
24 99 1 1 0 0 0
25100 1 6 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
26103 1 0 0 0 0
27104 1 0 0 0 0
27105 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
32109 1 1 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 1 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
40117 1 6 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
43122 1 0 0 0 0
43123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
48128 1 0 0 0 0
51129 1 6 0 0 0
52130 1 0 0 0 0
55131 1 1 0 0 0
56132 1 0 0 0 0
59133 1 6 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
65136 1 0 0 0 0
67137 1 0 0 0 0
67138 1 0 0 0 0
67139 1 0 0 0 0
68140 1 6 0 0 0
69141 1 0 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
70144 1 0 0 0 0
70145 1 0 0 0 0
70146 1 0 0 0 0
71147 1 1 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018194
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC([H])([H])[H])C([H])([H])O[S](=O)(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C(Br)=C2[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H75BrN10O16S/c1-11-24(5)36-46(67)74-26(7)37(56-42(63)35(23(3)4)54-41(62)33(72-10)22-73-75(68,69)70)43(64)52-29(14-13-19-51-47(49)50)39(60)53-30-16-18-34(59)58(44(30)65)38(25(6)12-2)45(66)57(8)31(40(61)55-36)21-27-15-17-32(71-9)28(48)20-27/h15,17,20,23-26,29-31,33-38,59H,11-14,16,18-19,21-22H2,1-10H3,(H,52,64)(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H4,49,50,51)(H,68,69,70)/t24-,25+,26+,29-,30-,31-,33+,34+,35+,36-,37-,38-/m0/s1
> <INCHI_KEY>
CWXCKTGLJSCRKB-PEWCITGHSA-N
> <FORMULA>
C47H75BrN10O16S
> <MOLECULAR_WEIGHT>
1148.14
> <EXACT_MASS>
1146.426661
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
115.62813533470569
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-{[(1R)-1-{[(2S,5S,8S,11R,12S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methoxyethoxy]sulfonic acid
> <ALOGPS_LOGP>
0.98
> <JCHEM_LOGP>
-0.17570908191438817
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.306891027863815
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6519801930493019
> <JCHEM_PKA_STRONGEST_BASIC>
10.66587808410439
> <JCHEM_POLAR_SURFACE_AREA>
379.11
> <JCHEM_REFRACTIVITY>
270.43150000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(1R)-1-{[(2S,5S,8S,11R,12S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methoxyethoxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018194 (Jizanpeptin E)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
-1.3856 -5.5630 2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -4.2773 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4972 -2.5359 -0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.4871 -3.0047 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1704 -2.2189 -1.8575 Br 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6464 2.3235 2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6767 3.4673 1.8351 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9384 4.2045 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 4.4463 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 3.9971 1.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5031 4.3629 1.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9603 3.4697 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 4.3289 2.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 3.1687 0.7085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5789 3.2218 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 4.5904 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 5.5987 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5297 5.1984 -1.8846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 6.0578 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 5.6779 -2.8536 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 7.4385 -1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 2.1923 1.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 0.7978 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 0.1209 2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 -0.0720 -0.0888 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5042 -0.9078 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 -0.4884 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8574 0.7348 -1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -1.4248 -1.4831 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.0399 -1.9274 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 -3.1517 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3679 -1.5462 -0.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.5696 -0.6760 1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4962 -0.0705 3.3780 S 0 0 2 0 0 6 0 0 0 0 0 0
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11.2831 1.1929 3.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.1002 -2.7399 0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2635 -2.7036 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 -1.4491 -3.0250 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2510 -0.0963 -3.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9050 -2.4531 -3.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 -0.9612 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3527 -0.1620 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 -1.6299 -0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 -2.6902 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 -3.8114 -1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1450 -6.4375 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1241 0.6867 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9606 2.8551 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7469 1.8724 4.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0390 4.1986 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 3.6124 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 5.1930 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5853 4.1947 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 2.8834 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 2.4929 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9286 4.5162 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5149 5.9913 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9628 6.5048 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6162 4.7867 -3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4908 6.2277 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 7.6294 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 8.2118 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 2.5855 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 0.5710 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -1.9669 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3443 -0.0041 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9192 -0.8813 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7901 0.0480 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.3185 -2.0607 3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3991 0.3151 -4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5126 0.6601 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8137 -1.6753 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 0.3892 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 0.6399 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -0.7695 2.1353 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
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9 10 1 0
10 11 1 0
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15 16 1 0
14 17 1 0
17 18 1 0
17 19 2 0
9 20 1 0
20 21 1 0
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22 24 1 0
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42 43 1 0
43 44 1 0
44 45 2 3
45 46 1 0
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55 68 1 0
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35 29 1 0
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9 87 1 1
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13 91 1 0
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21 96 1 0
21 97 1 0
21 98 1 0
24 99 1 1
25100 1 6
26101 1 0
26102 1 0
26103 1 0
27104 1 0
27105 1 0
28106 1 0
28107 1 0
28108 1 0
32109 1 1
33110 1 0
33111 1 0
34112 1 0
34113 1 0
35114 1 1
36115 1 0
37116 1 0
40117 1 6
41118 1 0
41119 1 0
42120 1 0
42121 1 0
43122 1 0
43123 1 0
46124 1 0
46125 1 0
47126 1 0
47127 1 0
48128 1 0
51129 1 6
52130 1 0
55131 1 1
56132 1 0
59133 1 6
60134 1 0
60135 1 0
65136 1 0
67137 1 0
67138 1 0
67139 1 0
68140 1 6
69141 1 0
69142 1 0
69143 1 0
70144 1 0
70145 1 0
70146 1 0
71147 1 1
72148 1 0
72149 1 0
72150 1 0
M END
PDB for NP0018194 (Jizanpeptin E)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 -1.386 -5.563 2.206 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.920 -4.277 1.539 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.911 -3.865 0.435 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.940 -4.983 -0.551 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.497 -2.536 -0.088 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.386 -2.071 -1.125 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.761 -1.874 -1.052 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.452 -2.454 -1.988 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.532 -1.088 -0.047 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.467 -2.019 0.658 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.402 -2.789 -0.165 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.057 -4.063 -0.587 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.926 -4.771 -1.375 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.143 -4.263 -1.769 0.00 0.00 C+0 HETATM 15 O UNK 0 -9.035 -4.984 -2.582 0.00 0.00 O+0 HETATM 16 C UNK 0 -8.591 -6.297 -2.957 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.487 -3.005 -1.353 0.00 0.00 C+0 HETATM 18 Br UNK 0 -10.170 -2.219 -1.857 0.00 0.00 Br+0 HETATM 19 C UNK 0 -7.603 -2.291 -0.553 0.00 0.00 C+0 HETATM 20 N UNK 0 -5.091 0.103 -0.600 0.00 0.00 N+0 HETATM 21 C UNK 0 -5.405 0.026 -2.055 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.337 1.332 0.058 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.823 2.271 -0.673 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.099 1.663 1.493 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.429 2.242 1.948 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.394 2.670 3.389 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.393 1.018 1.983 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.757 1.498 2.432 0.00 0.00 C+0 HETATM 29 N UNK 0 -3.971 2.522 1.746 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.646 2.324 2.139 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.987 1.406 2.712 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.677 3.467 1.835 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.938 4.205 0.598 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.389 4.446 0.377 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.224 3.997 1.559 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.503 4.363 1.417 0.00 0.00 O+0 HETATM 37 N UNK 0 -0.319 3.100 2.119 0.00 0.00 N+0 HETATM 38 C UNK 0 0.960 3.470 1.772 0.00 0.00 C+0 HETATM 39 O UNK 0 1.517 4.329 2.615 0.00 0.00 O+0 HETATM 40 C UNK 0 1.918 3.169 0.709 0.00 0.00 C+0 HETATM 41 C UNK 0 1.579 3.222 -0.716 0.00 0.00 C+0 HETATM 42 C UNK 0 1.222 4.590 -1.280 0.00 0.00 C+0 HETATM 43 C UNK 0 2.313 5.599 -1.178 0.00 0.00 C+0 HETATM 44 N UNK 0 3.530 5.198 -1.885 0.00 0.00 N+0 HETATM 45 C UNK 0 4.433 6.058 -2.177 0.00 0.00 C+0 HETATM 46 N UNK 0 5.603 5.678 -2.854 0.00 0.00 N+0 HETATM 47 N UNK 0 4.269 7.439 -1.815 0.00 0.00 N+0 HETATM 48 N UNK 0 2.946 2.192 1.054 0.00 0.00 N+0 HETATM 49 C UNK 0 2.895 0.798 1.064 0.00 0.00 C+0 HETATM 50 O UNK 0 3.267 0.121 2.063 0.00 0.00 O+0 HETATM 51 C UNK 0 2.401 -0.072 -0.089 0.00 0.00 C+0 HETATM 52 N UNK 0 3.504 -0.908 -0.480 0.00 0.00 N+0 HETATM 53 C UNK 0 4.715 -0.488 -1.085 0.00 0.00 C+0 HETATM 54 O UNK 0 4.857 0.735 -1.270 0.00 0.00 O+0 HETATM 55 C UNK 0 5.772 -1.425 -1.483 0.00 0.00 C+0 HETATM 56 N UNK 0 7.111 -1.004 -1.048 0.00 0.00 N+0 HETATM 57 C UNK 0 8.040 -1.927 -0.552 0.00 0.00 C+0 HETATM 58 O UNK 0 7.702 -3.152 -0.511 0.00 0.00 O+0 HETATM 59 C UNK 0 9.368 -1.546 -0.082 0.00 0.00 C+0 HETATM 60 C UNK 0 9.300 -0.918 1.314 0.00 0.00 C+0 HETATM 61 O UNK 0 10.570 -0.676 1.809 0.00 0.00 O+0 HETATM 62 S UNK 0 10.496 -0.071 3.378 0.00 0.00 S+0 HETATM 63 O UNK 0 9.057 0.082 3.750 0.00 0.00 O+0 HETATM 64 O UNK 0 11.283 1.193 3.470 0.00 0.00 O+0 HETATM 65 O UNK 0 11.184 -1.194 4.450 0.00 0.00 O+0 HETATM 66 O UNK 0 10.100 -2.740 0.092 0.00 0.00 O+0 HETATM 67 C UNK 0 11.264 -2.704 -0.659 0.00 0.00 C+0 HETATM 68 C UNK 0 5.885 -1.449 -3.025 0.00 0.00 C+0 HETATM 69 C UNK 0 6.251 -0.096 -3.578 0.00 0.00 C+0 HETATM 70 C UNK 0 6.905 -2.453 -3.428 0.00 0.00 C+0 HETATM 71 C UNK 0 1.281 -0.961 0.428 0.00 0.00 C+0 HETATM 72 C UNK 0 0.353 -0.162 1.291 0.00 0.00 C+0 HETATM 73 O UNK 0 0.722 -1.630 -0.640 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.119 -2.690 -0.683 0.00 0.00 C+0 HETATM 75 O UNK 0 0.140 -3.811 -1.180 0.00 0.00 O+0 HETATM 76 H UNK 0 -1.145 -6.438 1.606 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.934 -5.634 3.193 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.496 -5.543 2.330 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.854 -3.436 2.236 0.00 0.00 H+0 HETATM 80 H UNK 0 0.056 -4.508 1.059 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.893 -3.836 0.960 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.050 -5.669 -0.417 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.813 -5.659 -0.345 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.962 -4.666 -1.606 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.523 -1.745 0.698 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.928 -1.848 -2.077 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.735 -0.751 0.737 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.924 -2.759 1.294 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.106 -1.363 1.310 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.105 -4.501 -0.298 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.691 -5.789 -1.718 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.281 -6.667 -3.741 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.579 -6.245 -3.434 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.611 -7.008 -2.115 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.940 -1.292 -0.263 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.440 0.133 -2.598 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.996 0.935 -2.369 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.992 -0.828 -2.330 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.124 0.687 2.022 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.961 2.855 1.242 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.331 2.836 3.764 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.747 1.872 4.108 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.027 3.548 3.607 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.523 0.633 0.966 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.027 0.335 2.742 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.954 2.551 2.233 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.568 0.925 1.889 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.926 1.238 3.517 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.039 4.199 2.679 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.554 3.612 -0.273 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.394 5.193 0.706 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.552 5.529 0.224 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.714 3.981 -0.579 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.890 4.585 2.429 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.616 5.206 0.944 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.328 2.290 2.867 0.00 0.00 H+0 HETATM 117 H UNK 0 2.585 4.195 0.755 0.00 0.00 H+0 HETATM 118 H UNK 0 2.467 2.883 -1.291 0.00 0.00 H+0 HETATM 119 H UNK 0 0.763 2.493 -1.011 0.00 0.00 H+0 HETATM 120 H UNK 0 0.341 4.960 -0.743 0.00 0.00 H+0 HETATM 121 H UNK 0 0.929 4.516 -2.350 0.00 0.00 H+0 HETATM 122 H UNK 0 2.515 5.991 -0.164 0.00 0.00 H+0 HETATM 123 H UNK 0 1.963 6.505 -1.761 0.00 0.00 H+0 HETATM 124 H UNK 0 5.616 4.787 -3.386 0.00 0.00 H+0 HETATM 125 H UNK 0 6.491 6.228 -2.870 0.00 0.00 H+0 HETATM 126 H UNK 0 3.636 7.629 -0.985 0.00 0.00 H+0 HETATM 127 H UNK 0 4.722 8.212 -2.310 0.00 0.00 H+0 HETATM 128 H UNK 0 3.924 2.586 1.352 0.00 0.00 H+0 HETATM 129 H UNK 0 2.038 0.571 -0.882 0.00 0.00 H+0 HETATM 130 H UNK 0 3.437 -1.967 -0.318 0.00 0.00 H+0 HETATM 131 H UNK 0 5.628 -2.448 -1.146 0.00 0.00 H+0 HETATM 132 H UNK 0 7.344 -0.004 -1.117 0.00 0.00 H+0 HETATM 133 H UNK 0 9.919 -0.881 -0.736 0.00 0.00 H+0 HETATM 134 H UNK 0 8.790 0.048 1.223 0.00 0.00 H+0 HETATM 135 H UNK 0 8.721 -1.580 1.984 0.00 0.00 H+0 HETATM 136 H UNK 0 11.319 -2.061 3.982 0.00 0.00 H+0 HETATM 137 H UNK 0 11.815 -3.655 -0.476 0.00 0.00 H+0 HETATM 138 H UNK 0 11.841 -1.801 -0.426 0.00 0.00 H+0 HETATM 139 H UNK 0 11.080 -2.697 -1.758 0.00 0.00 H+0 HETATM 140 H UNK 0 4.877 -1.732 -3.429 0.00 0.00 H+0 HETATM 141 H UNK 0 5.399 0.315 -4.180 0.00 0.00 H+0 HETATM 142 H UNK 0 6.513 0.660 -2.835 0.00 0.00 H+0 HETATM 143 H UNK 0 7.113 -0.242 -4.304 0.00 0.00 H+0 HETATM 144 H UNK 0 6.933 -2.482 -4.556 0.00 0.00 H+0 HETATM 145 H UNK 0 7.904 -2.164 -3.031 0.00 0.00 H+0 HETATM 146 H UNK 0 6.612 -3.443 -3.021 0.00 0.00 H+0 HETATM 147 H UNK 0 1.814 -1.675 1.138 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.407 0.389 0.736 0.00 0.00 H+0 HETATM 149 H UNK 0 1.007 0.640 1.754 0.00 0.00 H+0 HETATM 150 H UNK 0 0.024 -0.770 2.135 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 80 CONECT 3 2 4 5 81 CONECT 4 3 82 83 84 CONECT 5 3 6 74 85 CONECT 6 5 7 86 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 20 87 CONECT 10 9 11 88 89 CONECT 11 10 12 19 CONECT 12 11 13 90 CONECT 13 12 14 91 CONECT 14 13 15 17 CONECT 15 14 16 CONECT 16 15 92 93 94 CONECT 17 14 18 19 CONECT 18 17 CONECT 19 17 11 95 CONECT 20 9 21 22 CONECT 21 20 96 97 98 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 29 99 CONECT 25 24 26 27 100 CONECT 26 25 101 102 103 CONECT 27 25 28 104 105 CONECT 28 27 106 107 108 CONECT 29 24 30 35 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 37 109 CONECT 33 32 34 110 111 CONECT 34 33 35 112 113 CONECT 35 34 36 29 114 CONECT 36 35 115 CONECT 37 32 38 116 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 48 117 CONECT 41 40 42 118 119 CONECT 42 41 43 120 121 CONECT 43 42 44 122 123 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 124 125 CONECT 47 45 126 127 CONECT 48 40 49 128 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 71 129 CONECT 52 51 53 130 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 68 131 CONECT 56 55 57 132 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 66 133 CONECT 60 59 61 134 135 CONECT 61 60 62 CONECT 62 61 63 64 65 CONECT 63 62 CONECT 64 62 CONECT 65 62 136 CONECT 66 59 67 CONECT 67 66 137 138 139 CONECT 68 55 69 70 140 CONECT 69 68 141 142 143 CONECT 70 68 144 145 146 CONECT 71 51 72 73 147 CONECT 72 71 148 149 150 CONECT 73 71 74 CONECT 74 73 75 5 CONECT 75 74 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 6 CONECT 87 9 CONECT 88 10 CONECT 89 10 CONECT 90 12 CONECT 91 13 CONECT 92 16 CONECT 93 16 CONECT 94 16 CONECT 95 19 CONECT 96 21 CONECT 97 21 CONECT 98 21 CONECT 99 24 CONECT 100 25 CONECT 101 26 CONECT 102 26 CONECT 103 26 CONECT 104 27 CONECT 105 27 CONECT 106 28 CONECT 107 28 CONECT 108 28 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 34 CONECT 113 34 CONECT 114 35 CONECT 115 36 CONECT 116 37 CONECT 117 40 CONECT 118 41 CONECT 119 41 CONECT 120 42 CONECT 121 42 CONECT 122 43 CONECT 123 43 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 51 CONECT 130 52 CONECT 131 55 CONECT 132 56 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 65 CONECT 137 67 CONECT 138 67 CONECT 139 67 CONECT 140 68 CONECT 141 69 CONECT 142 69 CONECT 143 69 CONECT 144 70 CONECT 145 70 CONECT 146 70 CONECT 147 71 CONECT 148 72 CONECT 149 72 CONECT 150 72 MASTER 0 0 0 0 0 0 0 0 150 0 304 0 END SMILES for NP0018194 (Jizanpeptin E)[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC([H])([H])[H])C([H])([H])O[S](=O)(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C(Br)=C2[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C1([H])[H] INCHI for NP0018194 (Jizanpeptin E)InChI=1S/C47H75BrN10O16S/c1-11-24(5)36-46(67)74-26(7)37(56-42(63)35(23(3)4)54-41(62)33(72-10)22-73-75(68,69)70)43(64)52-29(14-13-19-51-47(49)50)39(60)53-30-16-18-34(59)58(44(30)65)38(25(6)12-2)45(66)57(8)31(40(61)55-36)21-27-15-17-32(71-9)28(48)20-27/h15,17,20,23-26,29-31,33-38,59H,11-14,16,18-19,21-22H2,1-10H3,(H,52,64)(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H4,49,50,51)(H,68,69,70)/t24-,25+,26+,29-,30-,31-,33+,34+,35+,36-,37-,38-/m0/s1 3D Structure for NP0018194 (Jizanpeptin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H75BrN10O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1148.1400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1146.42666 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-{[(1R)-1-{[(2S,5S,8S,11R,12S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methoxyethoxy]sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(1R)-1-{[(2S,5S,8S,11R,12S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methoxyethoxysulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC(Br)=C(OC)C=C2)N(C)C(=O)[C@H]([C@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](COS(O)(=O)=O)OC)C(C)C)[C@@H](C)OC1=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H75BrN10O16S/c1-11-24(5)36-46(67)74-26(7)37(56-42(63)35(23(3)4)54-41(62)33(72-10)22-73-75(68,69)70)43(64)52-29(14-13-19-51-47(49)50)39(60)53-30-16-18-34(59)58(44(30)65)38(25(6)12-2)45(66)57(8)31(40(61)55-36)21-27-15-17-32(71-9)28(48)20-27/h15,17,20,23-26,29-31,33-38,59H,11-14,16,18-19,21-22H2,1-10H3,(H,52,64)(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H4,49,50,51)(H,68,69,70)/t24-,25+,26+,29-,30-,31-,33+,34+,35+,36-,37-,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CWXCKTGLJSCRKB-PEWCITGHSA-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 | NPA022692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 65791032 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590029 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
