Showing NP-Card for Leucinostatin B (NP0021921)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:10:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021921 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Leucinostatin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Leucinostatin B is found in Paecilomyces, Paecilomyces lilacinus A-267 and Purpureocillium lilacinum. Leucinostatin B was first documented in 1983 (PMID: 6662804). Based on a literature review very few articles have been published on (2R,4R,6S)-6-hydroxy-N-[(1S,2S)-2-hydroxy-3-methyl-1-[(1-methyl-1-{[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[1-methyl-1-({1-methyl-1-[(2-{[(2S)-1-(methylamino)propan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]butyl]-2-({hydroxy[(2S,4R)-4-methyl-1-[(2Z,4R)-4-methylhex-2-enoyl]pyrrolidin-2-yl]methylidene}amino)-4-methyl-8-oxodecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021921 (Leucinostatin B)
Mrv1652307042108023D
194194 0 0 0 0 999 V2000
9.1959 2.1761 -7.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1132 1.8736 -5.7620 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3802 0.6463 -5.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9442 -0.0557 -6.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1196 0.1827 -4.0327 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3404 -1.0675 -4.0431 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1311 -2.0101 -4.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9909 -1.7567 -2.7837 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1644 -0.9582 -1.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8848 0.2591 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 -1.7759 -0.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9165 -2.9456 -0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7064 -3.7017 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 -4.7556 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0490 -5.3200 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -5.3358 2.0562 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2229 -6.8266 2.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.4111 1.2006 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5138 -9.4367 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 -8.6163 3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 -9.1731 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 -6.9172 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -6.2505 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1566 8.4486 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0021921 (Leucinostatin B)
RDKit 3D
194194 0 0 0 0 0 0 0 0999 V2000
9.1959 2.1761 -7.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1132 1.8736 -5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3802 0.6463 -5.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9442 -0.0557 -6.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1196 0.1827 -4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3404 -1.0675 -4.0431 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1311 -2.0101 -4.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9909 -1.7567 -2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1644 -0.9582 -1.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8848 0.2591 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 -1.7759 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -2.9456 -0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7064 -3.7017 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 -4.7556 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0490 -5.3200 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -5.3358 2.0562 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2229 -6.8266 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -7.3856 1.7620 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7335 -8.7744 2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9295 -6.4606 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 -5.2780 2.7708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -4.2061 3.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 -3.2450 3.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 -4.3159 4.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -3.4020 5.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 -2.1653 5.5216 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3051 -2.0952 7.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 -0.9058 5.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 -0.8913 3.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 -2.7206 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -3.7623 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 -1.5138 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 -1.4770 -2.5516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4894 -0.1868 -3.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 0.5773 -3.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 0.3712 -3.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 1.6959 -4.3583 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1155 2.0166 -4.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 1.7606 -5.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 2.7362 -3.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 2.3189 -2.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 4.1356 -3.6078 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 4.9079 -2.4211 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1799 5.9007 -2.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 6.7690 -1.6471 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6778 7.7238 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 6.0163 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 5.6447 -1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 6.3328 -2.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 5.4794 -0.6763 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 5.9268 0.1493 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5962 6.9294 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 6.6992 -1.5058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2930 8.0121 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 5.6395 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 4.7292 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9284 3.5968 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3574 4.8148 1.7121 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 3.5539 2.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9140 2.5787 2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 3.9948 3.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9762 2.9905 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8768 3.8178 0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9900 1.6504 0.8679 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0093 1.1270 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3623 1.0364 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 2.1492 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 -0.1371 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5011 -0.6465 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5479 -0.8578 -1.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2146 -2.0650 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7730 -3.2178 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7018 -3.7647 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8239 -3.2722 -0.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 -4.8849 0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1232 -5.5364 1.3703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2820 -7.0190 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 -5.3203 2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1935 -5.8861 2.8238 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 -5.6697 4.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 -1.7870 -1.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4776 -0.8054 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 -2.4996 -1.9490 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5820 -2.7445 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2397 -3.9107 -2.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7489 3.1837 -7.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6653 1.4256 -7.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2330 2.2221 -7.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6366 2.7716 -5.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1791 1.8366 -5.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1252 0.0284 -3.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6672 1.0533 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4571 -0.9116 -4.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8707 -2.2236 -4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5059 -2.7599 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9681 -1.9576 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2632 -0.6675 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6650 0.3227 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9586 0.1929 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4111 1.2006 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 -1.1228 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7291 -2.0680 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 -3.7036 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -3.3664 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 -4.8181 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 -7.1526 3.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 -7.0822 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 -7.4229 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 -9.4367 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 -8.6163 3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 -9.1731 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 -6.9172 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -6.2505 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 -5.2274 4.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3015 -3.5914 5.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 -2.0592 5.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 -2.2835 7.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -2.8431 7.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 -1.0479 7.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 -0.0176 5.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 -0.8830 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -0.8349 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -1.9260 3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 -0.1181 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 -0.6027 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 -2.3620 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 -0.1712 -3.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 1.3790 -5.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2404 3.0761 -5.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 1.8711 -3.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 1.3133 -5.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 1.2075 -6.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 2.8238 -5.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 4.5288 -4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 4.2594 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 6.5821 -3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 5.3532 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 7.4187 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 8.2903 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 8.4486 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 7.2173 -2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 6.3034 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 6.2923 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2812 4.9241 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 4.7775 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 6.4636 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 7.9201 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 7.1520 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 6.4642 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6107 8.8619 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1280 7.8932 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7199 8.2376 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0300 5.4828 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 6.0266 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 4.6826 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 5.7454 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 1.9560 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 3.1733 3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 1.9247 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 4.1727 4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2175 4.9466 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 3.2417 3.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1979 1.0354 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0962 1.5847 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3171 1.5432 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6248 -0.0426 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1617 2.5991 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8556 2.9275 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4630 1.5856 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5177 -0.4373 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0722 -2.3255 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -1.8236 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 -2.8972 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3460 -4.0403 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3332 -5.2916 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1182 -5.0792 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2180 -7.3566 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2322 -7.1545 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4377 -7.5953 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1639 -5.8083 3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5043 -4.2371 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 -5.6045 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -6.3770 4.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4038 -5.7317 4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 -4.6306 4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 -2.6428 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9508 -0.9375 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 -1.9962 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -3.2386 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 -1.8086 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 -3.4770 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 -4.4193 -2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 -3.8981 -3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 -4.5092 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
12 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
37 40 1 1
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
43 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
51 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
59 62 1 6
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
65 68 1 6
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
33 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
83 85 1 0
21 16 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
2 90 1 0
5 91 1 0
5 92 1 0
6 93 1 6
7 94 1 0
8 95 1 0
8 96 1 0
9 97 1 6
10 98 1 0
10 99 1 0
10100 1 0
11101 1 0
11102 1 0
12103 1 6
13104 1 0
16105 1 1
17106 1 0
17107 1 0
18108 1 6
19109 1 0
19110 1 0
19111 1 0
20112 1 0
20113 1 0
24114 1 0
25115 1 0
26116 1 6
27117 1 0
27118 1 0
27119 1 0
28120 1 0
28121 1 0
29122 1 0
29123 1 0
29124 1 0
32125 1 0
33126 1 6
36127 1 0
38128 1 0
38129 1 0
38130 1 0
39131 1 0
39132 1 0
39133 1 0
42134 1 0
43135 1 1
44136 1 0
44137 1 0
45138 1 1
46139 1 0
46140 1 0
46141 1 0
47142 1 0
47143 1 0
47144 1 0
50145 1 0
51146 1 1
52147 1 0
52148 1 0
53149 1 6
54150 1 0
54151 1 0
54152 1 0
55153 1 0
55154 1 0
55155 1 0
58156 1 0
60157 1 0
60158 1 0
60159 1 0
61160 1 0
61161 1 0
61162 1 0
64163 1 0
66164 1 0
66165 1 0
66166 1 0
67167 1 0
67168 1 0
67169 1 0
70170 1 0
71171 1 0
71172 1 0
72173 1 0
72174 1 0
75175 1 0
76176 1 1
77177 1 0
77178 1 0
77179 1 0
78180 1 0
78181 1 0
79182 1 0
80183 1 0
80184 1 0
80185 1 0
81186 1 1
82187 1 0
83188 1 6
84189 1 0
84190 1 0
84191 1 0
85192 1 0
85193 1 0
85194 1 0
M END
3D SDF for NP0021921 (Leucinostatin B)
Mrv1652307042108023D
194194 0 0 0 0 999 V2000
9.1959 2.1761 -7.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1132 1.8736 -5.7620 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3802 0.6463 -5.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9442 -0.0557 -6.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1196 0.1827 -4.0327 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3404 -1.0675 -4.0431 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1311 -2.0101 -4.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9909 -1.7567 -2.7837 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1644 -0.9582 -1.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8848 0.2591 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 -1.7759 -0.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9165 -2.9456 -0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7064 -3.7017 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 -4.7556 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0490 -5.3200 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -5.3358 2.0562 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2229 -6.8266 2.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8266 -7.3856 1.7620 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7335 -8.7744 2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9295 -6.4606 2.5462 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7119 -5.2780 2.7708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -4.2061 3.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 -3.2450 3.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 -4.3159 4.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -3.4020 5.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 -2.1653 5.5216 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3051 -2.0952 7.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 -0.9058 5.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1842 -0.8913 3.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 -2.7206 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -3.7623 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 -1.5138 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 -1.4770 -2.5516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4894 -0.1868 -3.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 0.5773 -3.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 0.3712 -3.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 1.6959 -4.3583 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1155 2.0166 -4.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 1.7606 -5.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 2.7362 -3.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 2.3189 -2.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 4.1356 -3.6078 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 4.9079 -2.4211 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1799 5.9007 -2.7971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6480 6.7690 -1.6471 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6778 7.7238 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 6.0163 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 5.6447 -1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 6.3328 -2.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 5.4794 -0.6763 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 5.9268 0.1493 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5962 6.9294 -0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4613 6.6992 -1.5058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2930 8.0121 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 5.6395 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 4.7292 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9284 3.5968 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3574 4.8148 1.7121 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 3.5539 2.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9140 2.5787 2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 3.9948 3.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9762 2.9905 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8768 3.8178 0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9900 1.6504 0.8679 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0093 1.1270 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3623 1.0364 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 2.1492 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 -0.1371 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5011 -0.6465 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5479 -0.8578 -1.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2146 -2.0650 -2.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7730 -3.2178 -1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7018 -3.7647 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8239 -3.2722 -0.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 -4.8849 0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1232 -5.5364 1.3703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2820 -7.0190 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 -5.3203 2.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1935 -5.8861 2.8238 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.6189 -5.6697 4.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 -1.7870 -1.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4776 -0.8054 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 -2.4996 -1.9490 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5820 -2.7445 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2397 -3.9107 -2.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7489 3.1837 -7.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6653 1.4256 -7.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2330 2.2221 -7.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6366 2.7716 -5.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1791 1.8366 -5.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1252 0.0284 -3.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6672 1.0533 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4571 -0.9116 -4.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8707 -2.2236 -4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5059 -2.7599 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9681 -1.9576 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2632 -0.6675 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6650 0.3227 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9586 0.1929 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4111 1.2006 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 -1.1228 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7291 -2.0680 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 -3.7036 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -3.3664 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 -4.8181 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 -7.1526 3.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 -7.0822 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 -7.4229 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 -9.4367 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 -8.6163 3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 -9.1731 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 -6.9172 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -6.2505 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 -5.2274 4.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3015 -3.5914 5.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 -2.0592 5.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 -2.2835 7.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -2.8431 7.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 -1.0479 7.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 -0.0176 5.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 -0.8830 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -0.8349 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -1.9260 3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 -0.1181 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 -0.6027 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 -2.3620 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 -0.1712 -3.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 1.3790 -5.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2404 3.0761 -5.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 1.8711 -3.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 1.3133 -5.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 1.2075 -6.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 2.8238 -5.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 4.5288 -4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 4.2594 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 6.5821 -3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 5.3532 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 7.4187 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 8.2903 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 8.4486 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 7.2173 -2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 6.3034 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 6.2923 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2812 4.9241 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 4.7775 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 6.4636 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 7.9201 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 7.1520 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 6.4642 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6107 8.8619 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1280 7.8932 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7199 8.2376 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0300 5.4828 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 6.0266 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 4.6826 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 5.7454 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 1.9560 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 3.1733 3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 1.9247 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 4.1727 4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2175 4.9466 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 3.2417 3.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1979 1.0354 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0962 1.5847 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3171 1.5432 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6248 -0.0426 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1617 2.5991 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8556 2.9275 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4630 1.5856 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5177 -0.4373 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0722 -2.3255 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -1.8236 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 -2.8972 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3460 -4.0403 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3332 -5.2916 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1182 -5.0792 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2180 -7.3566 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2322 -7.1545 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4377 -7.5953 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1639 -5.8083 3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5043 -4.2371 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 -5.6045 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -6.3770 4.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4038 -5.7317 4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 -4.6306 4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 -2.6428 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9508 -0.9375 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 -1.9962 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -3.2386 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 -1.8086 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 -3.4770 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 -4.4193 -2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 -3.8981 -3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 -4.5092 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
12 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 1 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
51 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 6 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
65 68 1 6 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
33 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
21 16 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
2 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 6 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
9 97 1 6 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 6 0 0 0
13104 1 0 0 0 0
16105 1 1 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 6 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 6 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
32125 1 0 0 0 0
33126 1 6 0 0 0
36127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
38130 1 0 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
39133 1 0 0 0 0
42134 1 0 0 0 0
43135 1 1 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
45138 1 1 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
46141 1 0 0 0 0
47142 1 0 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
50145 1 0 0 0 0
51146 1 1 0 0 0
52147 1 0 0 0 0
52148 1 0 0 0 0
53149 1 6 0 0 0
54150 1 0 0 0 0
54151 1 0 0 0 0
54152 1 0 0 0 0
55153 1 0 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
58156 1 0 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
61160 1 0 0 0 0
61161 1 0 0 0 0
61162 1 0 0 0 0
64163 1 0 0 0 0
66164 1 0 0 0 0
66165 1 0 0 0 0
66166 1 0 0 0 0
67167 1 0 0 0 0
67168 1 0 0 0 0
67169 1 0 0 0 0
70170 1 0 0 0 0
71171 1 0 0 0 0
71172 1 0 0 0 0
72173 1 0 0 0 0
72174 1 0 0 0 0
75175 1 0 0 0 0
76176 1 1 0 0 0
77177 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
78180 1 0 0 0 0
78181 1 0 0 0 0
79182 1 0 0 0 0
80183 1 0 0 0 0
80184 1 0 0 0 0
80185 1 0 0 0 0
81186 1 1 0 0 0
82187 1 0 0 0 0
83188 1 6 0 0 0
84189 1 0 0 0 0
84190 1 0 0 0 0
84191 1 0 0 0 0
85192 1 0 0 0 0
85193 1 0 0 0 0
85194 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021921
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\[H])=C(\[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H109N11O13/c1-20-37(9)22-23-48(76)72-33-39(11)30-46(72)54(81)66-45(29-38(10)28-42(74)31-41(73)21-2)52(79)68-49(50(77)36(7)8)55(82)70-60(15,16)57(84)67-43(26-34(3)4)51(78)65-44(27-35(5)6)53(80)69-61(17,18)58(85)71-59(13,14)56(83)63-25-24-47(75)64-40(12)32-62-19/h22-23,34-40,42-46,49-50,62,74,77H,20-21,24-33H2,1-19H3,(H,63,83)(H,64,75)(H,65,78)(H,66,81)(H,67,84)(H,68,79)(H,69,80)(H,70,82)(H,71,85)/b23-22-/t37-,38+,39-,40+,42+,43+,44+,45-,46+,49+,50+/m1/s1
> <INCHI_KEY>
JLDCSWRYRVBFRU-NKRVIGJNSA-N
> <FORMULA>
C61H109N11O13
> <MOLECULAR_WEIGHT>
1204.607
> <EXACT_MASS>
1203.820632614
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
194
> <JCHEM_AVERAGE_POLARIZABILITY>
134.5105397511229
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,6S)-6-hydroxy-N-[(1S)-2-hydroxy-3-methyl-1-[(1-methyl-1-{[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[1-methyl-1-({1-methyl-1-[(2-{[(2S)-1-(methylamino)propan-2-yl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}ethyl)carbamoyl]butyl]-4-methyl-2-{[(2S,4R)-4-methyl-1-[(2Z,4R)-4-methylhex-2-enoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <ALOGPS_LOGP>
2.91
> <JCHEM_LOGP>
2.17246263633333
> <ALOGPS_LOGS>
-4.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.891721975544819
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.492173550402468
> <JCHEM_PKA_STRONGEST_BASIC>
9.694975200239675
> <JCHEM_POLAR_SURFACE_AREA>
351.76999999999987
> <JCHEM_REFRACTIVITY>
323.90110000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6S)-6-hydroxy-N-[(1S)-2-hydroxy-3-methyl-1-[(1-methyl-1-{[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[1-methyl-1-({1-methyl-1-[(2-{[(2S)-1-(methylamino)propan-2-yl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}ethyl)carbamoyl]butyl]-4-methyl-2-{[(2S,4R)-4-methyl-1-[(2Z,4R)-4-methylhex-2-enoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021921 (Leucinostatin B)
RDKit 3D
194194 0 0 0 0 0 0 0 0999 V2000
9.1959 2.1761 -7.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1132 1.8736 -5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3802 0.6463 -5.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9442 -0.0557 -6.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1196 0.1827 -4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3404 -1.0675 -4.0431 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1311 -2.0101 -4.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9909 -1.7567 -2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1644 -0.9582 -1.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8848 0.2591 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 -1.7759 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -2.9456 -0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7064 -3.7017 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021921 (Leucinostatin B)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 9.196 2.176 -7.234 0.00 0.00 C+0 HETATM 2 C UNK 0 9.113 1.874 -5.762 0.00 0.00 C+0 HETATM 3 C UNK 0 8.380 0.646 -5.471 0.00 0.00 C+0 HETATM 4 O UNK 0 7.944 -0.056 -6.363 0.00 0.00 O+0 HETATM 5 C UNK 0 8.120 0.183 -4.033 0.00 0.00 C+0 HETATM 6 C UNK 0 7.340 -1.067 -4.043 0.00 0.00 C+0 HETATM 7 O UNK 0 8.131 -2.010 -4.804 0.00 0.00 O+0 HETATM 8 C UNK 0 6.991 -1.757 -2.784 0.00 0.00 C+0 HETATM 9 C UNK 0 6.164 -0.958 -1.830 0.00 0.00 C+0 HETATM 10 C UNK 0 6.885 0.259 -1.343 0.00 0.00 C+0 HETATM 11 C UNK 0 5.756 -1.776 -0.633 0.00 0.00 C+0 HETATM 12 C UNK 0 4.917 -2.946 -0.858 0.00 0.00 C+0 HETATM 13 N UNK 0 4.706 -3.702 0.318 0.00 0.00 N+0 HETATM 14 C UNK 0 3.888 -4.756 0.661 0.00 0.00 C+0 HETATM 15 O UNK 0 3.049 -5.320 -0.073 0.00 0.00 O+0 HETATM 16 C UNK 0 3.959 -5.336 2.056 0.00 0.00 C+0 HETATM 17 C UNK 0 4.223 -6.827 2.008 0.00 0.00 C+0 HETATM 18 C UNK 0 2.827 -7.386 1.762 0.00 0.00 C+0 HETATM 19 C UNK 0 2.733 -8.774 2.404 0.00 0.00 C+0 HETATM 20 C UNK 0 1.930 -6.461 2.546 0.00 0.00 C+0 HETATM 21 N UNK 0 2.712 -5.278 2.771 0.00 0.00 N+0 HETATM 22 C UNK 0 2.299 -4.206 3.656 0.00 0.00 C+0 HETATM 23 O UNK 0 3.115 -3.245 3.683 0.00 0.00 O+0 HETATM 24 C UNK 0 1.075 -4.316 4.388 0.00 0.00 C+0 HETATM 25 C UNK 0 0.657 -3.402 5.215 0.00 0.00 C+0 HETATM 26 C UNK 0 1.334 -2.165 5.522 0.00 0.00 C+0 HETATM 27 C UNK 0 1.305 -2.095 7.103 0.00 0.00 C+0 HETATM 28 C UNK 0 0.523 -0.906 5.172 0.00 0.00 C+0 HETATM 29 C UNK 0 0.184 -0.891 3.695 0.00 0.00 C+0 HETATM 30 C UNK 0 3.592 -2.721 -1.527 0.00 0.00 C+0 HETATM 31 O UNK 0 2.909 -3.762 -1.860 0.00 0.00 O+0 HETATM 32 N UNK 0 2.974 -1.514 -1.831 0.00 0.00 N+0 HETATM 33 C UNK 0 1.637 -1.477 -2.552 0.00 0.00 C+0 HETATM 34 C UNK 0 1.489 -0.187 -3.176 0.00 0.00 C+0 HETATM 35 O UNK 0 2.526 0.577 -3.226 0.00 0.00 O+0 HETATM 36 N UNK 0 0.343 0.371 -3.748 0.00 0.00 N+0 HETATM 37 C UNK 0 0.310 1.696 -4.358 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.115 2.017 -4.802 0.00 0.00 C+0 HETATM 39 C UNK 0 1.181 1.761 -5.566 0.00 0.00 C+0 HETATM 40 C UNK 0 0.680 2.736 -3.403 0.00 0.00 C+0 HETATM 41 O UNK 0 0.954 2.319 -2.225 0.00 0.00 O+0 HETATM 42 N UNK 0 0.770 4.136 -3.608 0.00 0.00 N+0 HETATM 43 C UNK 0 1.139 4.908 -2.421 0.00 0.00 C+0 HETATM 44 C UNK 0 2.180 5.901 -2.797 0.00 0.00 C+0 HETATM 45 C UNK 0 2.648 6.769 -1.647 0.00 0.00 C+0 HETATM 46 C UNK 0 3.678 7.724 -2.248 0.00 0.00 C+0 HETATM 47 C UNK 0 3.329 6.016 -0.551 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.128 5.645 -1.941 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.625 6.333 -2.837 0.00 0.00 O+0 HETATM 50 N UNK 0 -0.572 5.479 -0.676 0.00 0.00 N+0 HETATM 51 C UNK 0 -1.634 5.927 0.149 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.596 6.929 -0.346 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.461 6.699 -1.506 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.293 8.012 -1.645 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.539 5.640 -1.256 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.328 4.729 0.743 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.928 3.597 0.319 0.00 0.00 O+0 HETATM 58 N UNK 0 -3.357 4.815 1.712 0.00 0.00 N+0 HETATM 59 C UNK 0 -3.944 3.554 2.193 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.914 2.579 2.681 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.692 3.995 3.489 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.976 2.990 1.298 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.877 3.818 0.928 0.00 0.00 O+0 HETATM 64 N UNK 0 -4.990 1.650 0.868 0.00 0.00 N+0 HETATM 65 C UNK 0 -6.009 1.127 0.011 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.362 1.036 0.654 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.114 2.149 -1.161 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.633 -0.137 -0.635 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.501 -0.647 -0.482 0.00 0.00 O+0 HETATM 70 N UNK 0 -6.548 -0.858 -1.485 0.00 0.00 N+0 HETATM 71 C UNK 0 -6.215 -2.065 -2.169 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.773 -3.218 -1.366 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.702 -3.765 -0.385 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.824 -3.272 -0.191 0.00 0.00 O+0 HETATM 75 N UNK 0 -6.300 -4.885 0.363 0.00 0.00 N+0 HETATM 76 C UNK 0 -7.123 -5.536 1.370 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.282 -7.019 1.097 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.528 -5.320 2.754 0.00 0.00 C+0 HETATM 79 N UNK 0 -5.194 -5.886 2.824 0.00 0.00 N+0 HETATM 80 C UNK 0 -4.619 -5.670 4.123 0.00 0.00 C+0 HETATM 81 C UNK 0 0.596 -1.787 -1.496 0.00 0.00 C+0 HETATM 82 O UNK 0 0.478 -0.805 -0.553 0.00 0.00 O+0 HETATM 83 C UNK 0 -0.627 -2.500 -1.949 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.582 -2.744 -0.751 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.240 -3.911 -2.431 0.00 0.00 C+0 HETATM 86 H UNK 0 8.749 3.184 -7.470 0.00 0.00 H+0 HETATM 87 H UNK 0 8.665 1.426 -7.872 0.00 0.00 H+0 HETATM 88 H UNK 0 10.233 2.222 -7.634 0.00 0.00 H+0 HETATM 89 H UNK 0 8.637 2.772 -5.266 0.00 0.00 H+0 HETATM 90 H UNK 0 10.179 1.837 -5.396 0.00 0.00 H+0 HETATM 91 H UNK 0 9.125 0.028 -3.609 0.00 0.00 H+0 HETATM 92 H UNK 0 7.667 1.053 -3.515 0.00 0.00 H+0 HETATM 93 H UNK 0 6.457 -0.912 -4.729 0.00 0.00 H+0 HETATM 94 H UNK 0 8.871 -2.224 -4.142 0.00 0.00 H+0 HETATM 95 H UNK 0 6.506 -2.760 -2.991 0.00 0.00 H+0 HETATM 96 H UNK 0 7.968 -1.958 -2.237 0.00 0.00 H+0 HETATM 97 H UNK 0 5.263 -0.668 -2.426 0.00 0.00 H+0 HETATM 98 H UNK 0 6.665 0.323 -0.222 0.00 0.00 H+0 HETATM 99 H UNK 0 7.959 0.193 -1.443 0.00 0.00 H+0 HETATM 100 H UNK 0 6.411 1.201 -1.711 0.00 0.00 H+0 HETATM 101 H UNK 0 5.255 -1.123 0.139 0.00 0.00 H+0 HETATM 102 H UNK 0 6.729 -2.068 -0.137 0.00 0.00 H+0 HETATM 103 H UNK 0 5.366 -3.704 -1.617 0.00 0.00 H+0 HETATM 104 H UNK 0 5.368 -3.366 1.155 0.00 0.00 H+0 HETATM 105 H UNK 0 4.763 -4.818 2.599 0.00 0.00 H+0 HETATM 106 H UNK 0 4.551 -7.153 3.014 0.00 0.00 H+0 HETATM 107 H UNK 0 4.934 -7.082 1.219 0.00 0.00 H+0 HETATM 108 H UNK 0 2.575 -7.423 0.694 0.00 0.00 H+0 HETATM 109 H UNK 0 3.514 -9.437 1.991 0.00 0.00 H+0 HETATM 110 H UNK 0 2.860 -8.616 3.500 0.00 0.00 H+0 HETATM 111 H UNK 0 1.720 -9.173 2.180 0.00 0.00 H+0 HETATM 112 H UNK 0 1.664 -6.917 3.544 0.00 0.00 H+0 HETATM 113 H UNK 0 0.977 -6.250 2.035 0.00 0.00 H+0 HETATM 114 H UNK 0 0.431 -5.227 4.257 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.302 -3.591 5.733 0.00 0.00 H+0 HETATM 116 H UNK 0 2.387 -2.059 5.311 0.00 0.00 H+0 HETATM 117 H UNK 0 0.259 -2.284 7.386 0.00 0.00 H+0 HETATM 118 H UNK 0 1.964 -2.843 7.524 0.00 0.00 H+0 HETATM 119 H UNK 0 1.542 -1.048 7.373 0.00 0.00 H+0 HETATM 120 H UNK 0 1.097 -0.018 5.503 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.432 -0.883 5.728 0.00 0.00 H+0 HETATM 122 H UNK 0 1.131 -0.835 3.132 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.224 -1.926 3.476 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.521 -0.118 3.420 0.00 0.00 H+0 HETATM 125 H UNK 0 3.328 -0.603 -1.577 0.00 0.00 H+0 HETATM 126 H UNK 0 1.748 -2.362 -3.236 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.536 -0.171 -3.750 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.485 1.379 -5.613 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.240 3.076 -5.116 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.827 1.871 -3.956 0.00 0.00 H+0 HETATM 131 H UNK 0 2.179 1.313 -5.386 0.00 0.00 H+0 HETATM 132 H UNK 0 0.755 1.208 -6.437 0.00 0.00 H+0 HETATM 133 H UNK 0 1.410 2.824 -5.867 0.00 0.00 H+0 HETATM 134 H UNK 0 0.584 4.529 -4.526 0.00 0.00 H+0 HETATM 135 H UNK 0 1.421 4.259 -1.623 0.00 0.00 H+0 HETATM 136 H UNK 0 1.729 6.582 -3.548 0.00 0.00 H+0 HETATM 137 H UNK 0 3.034 5.353 -3.198 0.00 0.00 H+0 HETATM 138 H UNK 0 1.812 7.419 -1.288 0.00 0.00 H+0 HETATM 139 H UNK 0 4.162 8.290 -1.418 0.00 0.00 H+0 HETATM 140 H UNK 0 3.157 8.449 -2.891 0.00 0.00 H+0 HETATM 141 H UNK 0 4.439 7.217 -2.860 0.00 0.00 H+0 HETATM 142 H UNK 0 4.393 6.303 -0.429 0.00 0.00 H+0 HETATM 143 H UNK 0 2.811 6.292 0.406 0.00 0.00 H+0 HETATM 144 H UNK 0 3.281 4.924 -0.609 0.00 0.00 H+0 HETATM 145 H UNK 0 0.071 4.777 -0.081 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.120 6.464 1.027 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.037 7.920 -0.423 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.286 7.152 0.538 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.042 6.464 -2.473 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.611 8.862 -1.848 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.128 7.893 -2.324 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.720 8.238 -0.619 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.030 5.483 -2.266 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.322 6.027 -0.589 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.097 4.683 -0.971 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.656 5.745 2.037 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.372 1.956 3.485 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.105 3.173 3.172 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.502 1.925 1.870 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.941 4.173 4.267 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.218 4.947 3.220 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.422 3.242 3.766 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.198 1.035 1.218 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.096 1.585 0.017 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.317 1.543 1.651 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.625 -0.043 0.769 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.162 2.599 -1.398 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.856 2.928 -0.921 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.463 1.586 -2.071 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.518 -0.437 -1.598 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.072 -2.325 -2.860 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.376 -1.824 -2.891 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.858 -2.897 -0.787 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.346 -4.040 -2.041 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.333 -5.292 0.197 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.118 -5.079 1.379 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.218 -7.357 1.516 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.232 -7.154 -0.025 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.438 -7.595 1.534 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.164 -5.808 3.493 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.504 -4.237 2.950 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.570 -5.604 2.062 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.809 -6.377 4.342 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.404 -5.732 4.911 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.189 -4.631 4.187 0.00 0.00 H+0 HETATM 186 H UNK 0 1.162 -2.643 -0.871 0.00 0.00 H+0 HETATM 187 H UNK 0 0.951 -0.938 0.291 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.225 -1.996 -2.691 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.468 -3.239 -1.195 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.897 -1.809 -0.301 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.111 -3.477 -0.060 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.103 -4.419 -2.885 0.00 0.00 H+0 HETATM 193 H UNK 0 0.554 -3.898 -3.175 0.00 0.00 H+0 HETATM 194 H UNK 0 0.022 -4.509 -1.528 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 90 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 91 92 CONECT 6 5 7 8 93 CONECT 7 6 94 CONECT 8 6 9 95 96 CONECT 9 8 10 11 97 CONECT 10 9 98 99 100 CONECT 11 9 12 101 102 CONECT 12 11 13 30 103 CONECT 13 12 14 104 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 105 CONECT 17 16 18 106 107 CONECT 18 17 19 20 108 CONECT 19 18 109 110 111 CONECT 20 18 21 112 113 CONECT 21 20 22 16 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 114 CONECT 25 24 26 115 CONECT 26 25 27 28 116 CONECT 27 26 117 118 119 CONECT 28 26 29 120 121 CONECT 29 28 122 123 124 CONECT 30 12 31 32 CONECT 31 30 CONECT 32 30 33 125 CONECT 33 32 34 81 126 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 127 CONECT 37 36 38 39 40 CONECT 38 37 128 129 130 CONECT 39 37 131 132 133 CONECT 40 37 41 42 CONECT 41 40 CONECT 42 40 43 134 CONECT 43 42 44 48 135 CONECT 44 43 45 136 137 CONECT 45 44 46 47 138 CONECT 46 45 139 140 141 CONECT 47 45 142 143 144 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 145 CONECT 51 50 52 56 146 CONECT 52 51 53 147 148 CONECT 53 52 54 55 149 CONECT 54 53 150 151 152 CONECT 55 53 153 154 155 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 59 156 CONECT 59 58 60 61 62 CONECT 60 59 157 158 159 CONECT 61 59 160 161 162 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 163 CONECT 65 64 66 67 68 CONECT 66 65 164 165 166 CONECT 67 65 167 168 169 CONECT 68 65 69 70 CONECT 69 68 CONECT 70 68 71 170 CONECT 71 70 72 171 172 CONECT 72 71 73 173 174 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 175 CONECT 76 75 77 78 176 CONECT 77 76 177 178 179 CONECT 78 76 79 180 181 CONECT 79 78 80 182 CONECT 80 79 183 184 185 CONECT 81 33 82 83 186 CONECT 82 81 187 CONECT 83 81 84 85 188 CONECT 84 83 189 190 191 CONECT 85 83 192 193 194 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 2 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 9 CONECT 98 10 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 13 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 19 CONECT 110 19 CONECT 111 19 CONECT 112 20 CONECT 113 20 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 27 CONECT 119 27 CONECT 120 28 CONECT 121 28 CONECT 122 29 CONECT 123 29 CONECT 124 29 CONECT 125 32 CONECT 126 33 CONECT 127 36 CONECT 128 38 CONECT 129 38 CONECT 130 38 CONECT 131 39 CONECT 132 39 CONECT 133 39 CONECT 134 42 CONECT 135 43 CONECT 136 44 CONECT 137 44 CONECT 138 45 CONECT 139 46 CONECT 140 46 CONECT 141 46 CONECT 142 47 CONECT 143 47 CONECT 144 47 CONECT 145 50 CONECT 146 51 CONECT 147 52 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 54 CONECT 152 54 CONECT 153 55 CONECT 154 55 CONECT 155 55 CONECT 156 58 CONECT 157 60 CONECT 158 60 CONECT 159 60 CONECT 160 61 CONECT 161 61 CONECT 162 61 CONECT 163 64 CONECT 164 66 CONECT 165 66 CONECT 166 66 CONECT 167 67 CONECT 168 67 CONECT 169 67 CONECT 170 70 CONECT 171 71 CONECT 172 71 CONECT 173 72 CONECT 174 72 CONECT 175 75 CONECT 176 76 CONECT 177 77 CONECT 178 77 CONECT 179 77 CONECT 180 78 CONECT 181 78 CONECT 182 79 CONECT 183 80 CONECT 184 80 CONECT 185 80 CONECT 186 81 CONECT 187 82 CONECT 188 83 CONECT 189 84 CONECT 190 84 CONECT 191 84 CONECT 192 85 CONECT 193 85 CONECT 194 85 MASTER 0 0 0 0 0 0 0 0 194 0 388 0 END SMILES for NP0021921 (Leucinostatin B)[H]O[C@]([H])(C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\[H])=C(\[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0021921 (Leucinostatin B)InChI=1S/C61H109N11O13/c1-20-37(9)22-23-48(76)72-33-39(11)30-46(72)54(81)66-45(29-38(10)28-42(74)31-41(73)21-2)52(79)68-49(50(77)36(7)8)55(82)70-60(15,16)57(84)67-43(26-34(3)4)51(78)65-44(27-35(5)6)53(80)69-61(17,18)58(85)71-59(13,14)56(83)63-25-24-47(75)64-40(12)32-62-19/h22-23,34-40,42-46,49-50,62,74,77H,20-21,24-33H2,1-19H3,(H,63,83)(H,64,75)(H,65,78)(H,66,81)(H,67,84)(H,68,79)(H,69,80)(H,70,82)(H,71,85)/b23-22-/t37-,38+,39-,40+,42+,43+,44+,45-,46+,49+,50+/m1/s1 3D Structure for NP0021921 (Leucinostatin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H109N11O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1204.6070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1203.82063 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,6S)-6-hydroxy-N-[(1S)-2-hydroxy-3-methyl-1-[(1-methyl-1-{[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[1-methyl-1-({1-methyl-1-[(2-{[(2S)-1-(methylamino)propan-2-yl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}ethyl)carbamoyl]butyl]-4-methyl-2-{[(2S,4R)-4-methyl-1-[(2Z,4R)-4-methylhex-2-enoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,6S)-6-hydroxy-N-[(1S)-2-hydroxy-3-methyl-1-[(1-methyl-1-{[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[1-methyl-1-({1-methyl-1-[(2-{[(2S)-1-(methylamino)propan-2-yl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}ethyl)carbamoyl]butyl]-4-methyl-2-{[(2S,4R)-4-methyl-1-[(2Z,4R)-4-methylhex-2-enoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)\C=C/C(=O)N1C[C@H](C)C[C@H]1C(=O)N[C@H](C[C@@H](C)C[C@H](O)CC(=O)CC)C(=O)N[C@@H]([C@@H](O)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CNC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H109N11O13/c1-20-37(9)22-23-48(76)72-33-39(11)30-46(72)54(81)66-45(29-38(10)28-42(74)31-41(73)21-2)52(79)68-49(50(77)36(7)8)55(82)70-60(15,16)57(84)67-43(26-34(3)4)51(78)65-44(27-35(5)6)53(80)69-61(17,18)58(85)71-59(13,14)56(83)63-25-24-47(75)64-40(12)32-62-19/h22-23,34-40,42-46,49-50,62,74,77H,20-21,24-33H2,1-19H3,(H,63,83)(H,64,75)(H,65,78)(H,66,81)(H,67,84)(H,68,79)(H,69,80)(H,70,82)(H,71,85)/b23-22-/t37-,38+,39-,40+,42+,43+,44+,45-,46+,49+,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JLDCSWRYRVBFRU-NKRVIGJNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA021400 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443280 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589316 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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