Showing NP-Card for Eujavanicin A (NP0007971)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:35:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:59:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007971 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Eujavanicin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-4,16,22-trihydroxy-2,8,11,14,20,27-hexamethyl-24-(2-methylpropyl)-1,7,10,13,19,25,28-heptaoxo-3,6,21-tris(propan-2-yl)-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,18H,19H,20H,21H,24H,25H,27H,28H,30H,31H,32H,33H,33aH-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-18-yl]acetic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Eujavanicin A is found in Penicillium javanicum. It was first documented in 2008 (PMID: 18771240). Based on a literature review very few articles have been published on 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-4,16,22-trihydroxy-2,8,11,14,20,27-hexamethyl-24-(2-methylpropyl)-1,7,10,13,19,25,28-heptaoxo-3,6,21-tris(propan-2-yl)-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,18H,19H,20H,21H,24H,25H,27H,28H,30H,31H,32H,33H,33aH-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-18-yl]acetic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007971 (Eujavanicin A)
Mrv1652307012119533D
172173 0 0 0 0 999 V2000
5.6398 1.5085 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3903 1.7126 0.9704 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0570 0.7337 -0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9081 1.0643 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 0.4954 -0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7169 0.0431 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 0.9146 1.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 -1.2582 1.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.3198 2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 -2.5196 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1969 -2.9893 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5370 -3.2297 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 -4.3264 -0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8138 -4.8580 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7987 -3.5593 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 -3.7402 2.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -4.3412 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -3.9760 -1.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4134 -4.7395 -2.4628 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3087 -6.1862 -2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 -6.7283 -1.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 -7.0388 -3.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 -3.9464 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 -3.0046 -2.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -4.6820 -1.3861 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -5.2386 -2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4922 -4.9685 -0.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1707 -6.3418 0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6841 -7.4676 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 -6.6092 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 -3.8891 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 -4.1504 1.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 -2.5998 0.9089 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 -2.2857 0.6873 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8257 -1.7146 1.9251 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7126 -2.7298 3.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3309 -2.1565 4.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4068 -4.0082 2.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -1.2673 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2525 -0.6198 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 -0.9718 -1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7419 -0.7005 -0.6986 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5734 -1.9689 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3974 0.1338 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0894 -0.5317 -2.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 1.5397 -1.8499 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4771 2.2730 -2.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3148 2.8872 -3.6404 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8098 2.9356 -3.8893 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1292 3.4325 -2.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0969 2.3130 -1.5738 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1028 2.8980 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2697 3.0809 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 3.2829 0.5705 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 3.0417 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 3.9138 0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9333 5.3775 0.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1668 5.8720 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1327 5.9359 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 3.3026 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 2.0074 0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5311 3.8213 1.4536 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 4.7649 0.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4274 5.0052 2.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5202 5.9833 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 3.7416 2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 4.4528 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 3.9462 -1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 4.4503 -1.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 5.2437 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2988 3.8282 -1.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3796 4.2151 -0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7389 5.6465 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 6.2191 0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 6.3685 -1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 2.3560 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 2.0913 -2.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 1.2612 -1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 0.6258 -2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 0.4929 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8665 2.2838 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3270 1.6932 3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 2.7496 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4847 1.4223 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5902 -0.2201 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 1.9955 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9627 1.1336 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7917 0.2250 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8229 -0.6068 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 -1.9307 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -1.5818 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -0.2936 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -2.3557 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9902 -2.3397 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4934 -3.8635 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 -3.8446 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 -2.3411 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 -4.0056 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 -5.0181 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1516 -5.4369 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4908 -4.0068 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7854 -5.5487 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8149 -5.3113 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 -2.9150 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 -4.4624 -3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4725 -4.4335 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 -7.8646 -2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 -4.4753 -3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -6.1927 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 -5.4066 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 -5.0225 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 -6.5217 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7312 -8.3840 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 -7.3202 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 -7.7664 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -6.8625 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9982 -5.6699 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 -7.3921 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 -1.7250 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 -3.2059 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 -1.5823 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 -0.7600 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 -2.9274 3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 -1.8087 4.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4620 -2.9776 5.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 -1.2904 4.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1966 -4.7317 3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5153 -3.9121 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -4.4839 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8346 -0.1437 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1569 -2.0983 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 -2.8614 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2267 -1.9122 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7222 3.1006 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 1.6458 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8351 2.3194 -4.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7194 3.9182 -3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6310 3.6818 -4.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 1.9636 -4.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 3.8067 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7814 4.2392 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 1.7239 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0761 3.4908 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 3.5024 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 1.9504 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 3.6663 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 5.9666 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 5.6465 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 7.0028 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1593 5.6660 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 5.8661 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 5.4381 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 7.0000 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 3.4791 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 5.7415 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 5.4930 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 5.5241 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 6.4198 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 6.8779 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 3.7718 3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 3.6909 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 2.8540 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 6.3130 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 5.0918 -3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 4.8265 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 4.3309 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 3.8613 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3055 3.7151 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8402 6.8085 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 0.6017 -3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1405 1.1775 -3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 -0.4117 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
10 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
56 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 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
71 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 5 1 0 0 0 0
51 46 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 6 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 6 0 0 0
11 94 1 6 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 6 0 0 0
19105 1 0 0 0 0
19106 1 0 0 0 0
22107 1 0 0 0 0
26108 1 0 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
27111 1 6 0 0 0
28112 1 1 0 0 0
29113 1 0 0 0 0
29114 1 0 0 0 0
29115 1 0 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
33119 1 0 0 0 0
34120 1 6 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 1 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
37126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
42130 1 1 0 0 0
43131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
47134 1 0 0 0 0
47135 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 6 0 0 0
55143 1 0 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
56146 1 6 0 0 0
57147 1 6 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
62154 1 0 0 0 0
63155 1 6 0 0 0
64156 1 1 0 0 0
65157 1 0 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
66160 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
71166 1 6 0 0 0
72167 1 0 0 0 0
72168 1 0 0 0 0
75169 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
79172 1 0 0 0 0
M END
3D MOL for NP0007971 (Eujavanicin A)
RDKit 3D
172173 0 0 0 0 0 0 0 0999 V2000
5.6398 1.5085 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3903 1.7126 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 0.7337 -0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9081 1.0643 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 0.4954 -0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7169 0.0431 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 0.9146 1.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 -1.2582 1.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.3198 2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 -2.5196 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1969 -2.9893 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5370 -3.2297 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 -4.3264 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8138 -4.8580 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7987 -3.5593 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 -3.7402 2.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -4.3412 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -3.9760 -1.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4134 -4.7395 -2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 -6.1862 -2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 -6.7283 -1.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5202 5.9833 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 0
11 13 1 0
13 14 1 0
10 15 1 0
15 16 2 0
15 17 1 0
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72168 1 0
75169 1 0
79170 1 0
79171 1 0
79172 1 0
M END
3D SDF for NP0007971 (Eujavanicin A)
Mrv1652307012119533D
172173 0 0 0 0 999 V2000
5.6398 1.5085 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3903 1.7126 0.9704 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0570 0.7337 -0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9081 1.0643 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 0.4954 -0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7169 0.0431 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 0.9146 1.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 -1.2582 1.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.3198 2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 -2.5196 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1969 -2.9893 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5370 -3.2297 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 -4.3264 -0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8138 -4.8580 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7987 -3.5593 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 -3.7402 2.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -4.3412 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -3.9760 -1.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4134 -4.7395 -2.4628 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3087 -6.1862 -2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1821 -3.9464 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5311 3.8213 1.4536 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 4.7649 0.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4274 5.0052 2.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5202 5.9833 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 3.7416 2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 4.4528 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 3.9462 -1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 4.4503 -1.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 5.2437 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2988 3.8282 -1.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3796 4.2151 -0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7389 5.6465 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 6.2191 0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 6.3685 -1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 2.3560 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 2.0913 -2.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 1.2612 -1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 0.6258 -2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 0.4929 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8665 2.2838 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3270 1.6932 3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 2.7496 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4847 1.4223 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5902 -0.2201 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 1.9955 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9627 1.1336 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7917 0.2250 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8229 -0.6068 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 -1.9307 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -1.5818 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -0.2936 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -2.3557 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9902 -2.3397 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4934 -3.8635 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 -3.8446 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 -2.3411 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 -4.0056 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 -5.0181 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1516 -5.4369 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4908 -4.0068 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7854 -5.5487 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8149 -5.3113 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 -2.9150 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 -4.4624 -3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4725 -4.4335 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 -7.8646 -2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 -4.4753 -3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -6.1927 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 -5.4066 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 -5.0225 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 -6.5217 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7312 -8.3840 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 -7.3202 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 -7.7664 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -6.8625 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9982 -5.6699 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 -7.3921 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 -1.7250 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 -3.2059 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 -1.5823 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 -0.7600 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 -2.9274 3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 -1.8087 4.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4620 -2.9776 5.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 -1.2904 4.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1966 -4.7317 3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5153 -3.9121 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -4.4839 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8346 -0.1437 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1569 -2.0983 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 -2.8614 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2267 -1.9122 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7222 3.1006 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 1.6458 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8351 2.3194 -4.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7194 3.9182 -3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6310 3.6818 -4.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 1.9636 -4.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 3.8067 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7814 4.2392 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 1.7239 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0761 3.4908 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 3.5024 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 1.9504 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 3.6663 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 5.9666 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 5.6465 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 7.0028 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1593 5.6660 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 5.8661 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 5.4381 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 7.0000 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 3.4791 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 5.7415 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 5.4930 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 5.5241 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 6.4198 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 6.8779 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 3.7718 3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 3.6909 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 2.8540 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 6.3130 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 5.0918 -3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 4.8265 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 4.3309 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 3.8613 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3055 3.7151 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8402 6.8085 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 0.6017 -3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1405 1.1775 -3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 -0.4117 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
10 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
56 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 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
71 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 5 1 0 0 0 0
51 46 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 6 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 6 0 0 0
11 94 1 6 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 6 0 0 0
19105 1 0 0 0 0
19106 1 0 0 0 0
22107 1 0 0 0 0
26108 1 0 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
27111 1 6 0 0 0
28112 1 1 0 0 0
29113 1 0 0 0 0
29114 1 0 0 0 0
29115 1 0 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
33119 1 0 0 0 0
34120 1 6 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 1 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
37126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
42130 1 1 0 0 0
43131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
47134 1 0 0 0 0
47135 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 6 0 0 0
55143 1 0 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
56146 1 6 0 0 0
57147 1 6 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
62154 1 0 0 0 0
63155 1 6 0 0 0
64156 1 1 0 0 0
65157 1 0 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
66160 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
71166 1 6 0 0 0
72167 1 0 0 0 0
72168 1 0 0 0 0
75169 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
79172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007971
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([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])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([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/C55H93N9O15/c1-19-32(11)44-48(71)56-35(26-39(65)66)50(73)60(15)42(30(7)8)46(69)57-36(25-28(3)4)55(78)79-34(13)49(72)64-24-22-21-23-37(64)51(74)61(16)43(31(9)10)47(70)58-41(29(5)6)53(76)59(14)38(27-40(67)68)52(75)63(18)45(33(12)20-2)54(77)62(44)17/h28-38,41-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68)/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43-,44-,45-/m0/s1
> <INCHI_KEY>
ANDYWVPENXNSGK-NHHJTUBUSA-N
> <FORMULA>
C55H93N9O15
> <MOLECULAR_WEIGHT>
1120.397
> <EXACT_MASS>
1119.679113331
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
119.23780592020871
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,9S,15S,18S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-2,8,11,14,20,27-hexamethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,21-tris(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-18-yl]acetic acid
> <ALOGPS_LOGP>
2.47
> <JCHEM_LOGP>
2.4966849746666666
> <ALOGPS_LOGS>
-4.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.5922995214638265
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9895037471829844
> <JCHEM_POLAR_SURFACE_AREA>
310.06
> <JCHEM_REFRACTIVITY>
287.7222000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,15S,18S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-3,6,21-triisopropyl-2,8,11,14,20,27-hexamethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-hexadecahydro-3H-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-18-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007971 (Eujavanicin A)
RDKit 3D
172173 0 0 0 0 0 0 0 0999 V2000
5.6398 1.5085 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3903 1.7126 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 0.7337 -0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9081 1.0643 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 0.4954 -0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7169 0.0431 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 0.9146 1.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 -1.2582 1.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.3198 2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 -2.5196 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1969 -2.9893 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5370 -3.2297 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 -4.3264 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8138 -4.8580 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7987 -3.5593 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 -3.7402 2.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -4.3412 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -3.9760 -1.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4134 -4.7395 -2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 -6.1862 -2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 -6.7283 -1.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 -7.0388 -3.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 -3.9464 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 -3.0046 -2.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -4.6820 -1.3861 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -5.2386 -2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4922 -4.9685 -0.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1707 -6.3418 0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6841 -7.4676 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 -6.6092 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 -3.8891 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 -4.1504 1.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 -2.5998 0.9089 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 -2.2857 0.6873 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8257 -1.7146 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -2.7298 3.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3309 -2.1565 4.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4068 -4.0082 2.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -1.2673 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2525 -0.6198 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 -0.9718 -1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7419 -0.7005 -0.6986 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5734 -1.9689 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3974 0.1338 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0894 -0.5317 -2.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 1.5397 -1.8499 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4771 2.2730 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3148 2.8872 -3.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8098 2.9356 -3.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1292 3.4325 -2.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 2.3130 -1.5738 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1028 2.8980 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2697 3.0809 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 3.2829 0.5705 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 3.0417 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 3.9138 0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9333 5.3775 0.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1668 5.8720 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1327 5.9359 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 3.3026 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 2.0074 0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5311 3.8213 1.4536 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 4.7649 0.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4274 5.0052 2.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5202 5.9833 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 3.7416 2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 4.4528 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 3.9462 -1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 4.4503 -1.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 5.2437 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2988 3.8282 -1.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3796 4.2151 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7389 5.6465 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 6.2191 0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 6.3685 -1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 2.3560 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 2.0913 -2.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 1.2612 -1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 0.6258 -2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 0.4929 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8665 2.2838 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3270 1.6932 3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 2.7496 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4847 1.4223 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5902 -0.2201 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 1.9955 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9627 1.1336 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7917 0.2250 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8229 -0.6068 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 -1.9307 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -1.5818 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -0.2936 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -2.3557 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9902 -2.3397 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4934 -3.8635 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007971 (Eujavanicin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 5.640 1.508 2.254 0.00 0.00 C+0 HETATM 2 C UNK 0 6.390 1.713 0.970 0.00 0.00 C+0 HETATM 3 C UNK 0 6.057 0.734 -0.115 0.00 0.00 C+0 HETATM 4 C UNK 0 6.908 1.064 -1.371 0.00 0.00 C+0 HETATM 5 C UNK 0 4.665 0.495 -0.503 0.00 0.00 C+0 HETATM 6 C UNK 0 3.717 0.043 0.542 0.00 0.00 C+0 HETATM 7 O UNK 0 2.911 0.915 1.070 0.00 0.00 O+0 HETATM 8 N UNK 0 3.541 -1.258 1.081 0.00 0.00 N+0 HETATM 9 C UNK 0 2.971 -1.320 2.448 0.00 0.00 C+0 HETATM 10 C UNK 0 3.811 -2.520 0.428 0.00 0.00 C+0 HETATM 11 C UNK 0 5.197 -2.989 0.725 0.00 0.00 C+0 HETATM 12 C UNK 0 5.537 -3.230 2.154 0.00 0.00 C+0 HETATM 13 C UNK 0 5.443 -4.326 -0.033 0.00 0.00 C+0 HETATM 14 C UNK 0 6.814 -4.858 0.227 0.00 0.00 C+0 HETATM 15 C UNK 0 2.799 -3.559 0.750 0.00 0.00 C+0 HETATM 16 O UNK 0 2.626 -3.740 2.009 0.00 0.00 O+0 HETATM 17 N UNK 0 2.039 -4.341 -0.135 0.00 0.00 N+0 HETATM 18 C UNK 0 1.584 -3.976 -1.424 0.00 0.00 C+0 HETATM 19 C UNK 0 2.413 -4.739 -2.463 0.00 0.00 C+0 HETATM 20 C UNK 0 2.309 -6.186 -2.355 0.00 0.00 C+0 HETATM 21 O UNK 0 1.560 -6.728 -1.516 0.00 0.00 O+0 HETATM 22 O UNK 0 3.050 -7.039 -3.194 0.00 0.00 O+0 HETATM 23 C UNK 0 0.182 -3.946 -1.751 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.141 -3.005 -2.608 0.00 0.00 O+0 HETATM 25 N UNK 0 -0.959 -4.682 -1.386 0.00 0.00 N+0 HETATM 26 C UNK 0 -1.805 -5.239 -2.497 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.492 -4.968 -0.073 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.171 -6.342 0.446 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.684 -7.468 -0.437 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.980 -6.609 1.747 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.214 -3.889 0.906 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.398 -4.150 1.817 0.00 0.00 O+0 HETATM 33 N UNK 0 -1.779 -2.600 0.909 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.204 -2.286 0.687 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.826 -1.715 1.925 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.713 -2.730 3.080 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.331 -2.156 4.335 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.407 -4.008 2.748 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.331 -1.267 -0.389 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.252 -0.620 -0.649 0.00 0.00 O+0 HETATM 41 O UNK 0 -4.444 -0.972 -1.097 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.742 -0.701 -0.699 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.573 -1.969 -0.521 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.397 0.134 -1.754 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.089 -0.532 -2.612 0.00 0.00 O+0 HETATM 46 N UNK 0 -6.299 1.540 -1.850 0.00 0.00 N+0 HETATM 47 C UNK 0 -7.477 2.273 -2.264 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.315 2.887 -3.640 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.810 2.936 -3.889 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.129 3.433 -2.616 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.097 2.313 -1.574 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.103 2.898 -0.234 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.270 3.081 0.273 0.00 0.00 O+0 HETATM 54 N UNK 0 -4.027 3.283 0.571 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.119 3.042 2.009 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.782 3.914 0.098 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.933 5.378 0.232 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.167 5.872 1.645 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.133 5.936 -0.558 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.637 3.303 0.808 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.733 2.007 0.800 0.00 0.00 O+0 HETATM 62 N UNK 0 -0.531 3.821 1.454 0.00 0.00 N+0 HETATM 63 C UNK 0 0.500 4.765 0.962 0.00 0.00 C+0 HETATM 64 C UNK 0 1.427 5.005 2.096 0.00 0.00 C+0 HETATM 65 C UNK 0 2.520 5.983 1.831 0.00 0.00 C+0 HETATM 66 C UNK 0 1.904 3.742 2.778 0.00 0.00 C+0 HETATM 67 C UNK 0 0.946 4.453 -0.366 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.130 3.946 -1.014 0.00 0.00 O+0 HETATM 69 N UNK 0 2.006 4.450 -1.273 0.00 0.00 N+0 HETATM 70 C UNK 0 1.715 5.244 -2.541 0.00 0.00 C+0 HETATM 71 C UNK 0 3.299 3.828 -1.338 0.00 0.00 C+0 HETATM 72 C UNK 0 4.380 4.215 -0.440 0.00 0.00 C+0 HETATM 73 C UNK 0 4.739 5.646 -0.610 0.00 0.00 C+0 HETATM 74 O UNK 0 5.530 6.219 0.203 0.00 0.00 O+0 HETATM 75 O UNK 0 4.216 6.369 -1.659 0.00 0.00 O+0 HETATM 76 C UNK 0 3.244 2.356 -1.660 0.00 0.00 C+0 HETATM 77 O UNK 0 2.057 2.091 -2.162 0.00 0.00 O+0 HETATM 78 N UNK 0 4.056 1.261 -1.581 0.00 0.00 N+0 HETATM 79 C UNK 0 4.357 0.626 -2.931 0.00 0.00 C+0 HETATM 80 H UNK 0 5.261 0.493 2.390 0.00 0.00 H+0 HETATM 81 H UNK 0 4.867 2.284 2.343 0.00 0.00 H+0 HETATM 82 H UNK 0 6.327 1.693 3.135 0.00 0.00 H+0 HETATM 83 H UNK 0 6.518 2.750 0.691 0.00 0.00 H+0 HETATM 84 H UNK 0 7.485 1.422 1.263 0.00 0.00 H+0 HETATM 85 H UNK 0 6.590 -0.220 0.238 0.00 0.00 H+0 HETATM 86 H UNK 0 6.628 1.996 -1.838 0.00 0.00 H+0 HETATM 87 H UNK 0 7.963 1.134 -1.018 0.00 0.00 H+0 HETATM 88 H UNK 0 6.792 0.225 -2.047 0.00 0.00 H+0 HETATM 89 H UNK 0 4.823 -0.607 -0.996 0.00 0.00 H+0 HETATM 90 H UNK 0 3.549 -1.931 3.114 0.00 0.00 H+0 HETATM 91 H UNK 0 1.877 -1.582 2.368 0.00 0.00 H+0 HETATM 92 H UNK 0 2.942 -0.294 2.913 0.00 0.00 H+0 HETATM 93 H UNK 0 3.750 -2.356 -0.673 0.00 0.00 H+0 HETATM 94 H UNK 0 5.990 -2.340 0.310 0.00 0.00 H+0 HETATM 95 H UNK 0 6.493 -3.864 2.180 0.00 0.00 H+0 HETATM 96 H UNK 0 4.831 -3.845 2.728 0.00 0.00 H+0 HETATM 97 H UNK 0 5.819 -2.341 2.740 0.00 0.00 H+0 HETATM 98 H UNK 0 5.345 -4.006 -1.110 0.00 0.00 H+0 HETATM 99 H UNK 0 4.630 -5.018 0.175 0.00 0.00 H+0 HETATM 100 H UNK 0 7.152 -5.437 -0.680 0.00 0.00 H+0 HETATM 101 H UNK 0 7.491 -4.007 0.421 0.00 0.00 H+0 HETATM 102 H UNK 0 6.785 -5.549 1.071 0.00 0.00 H+0 HETATM 103 H UNK 0 1.815 -5.311 0.262 0.00 0.00 H+0 HETATM 104 H UNK 0 1.995 -2.915 -1.548 0.00 0.00 H+0 HETATM 105 H UNK 0 2.064 -4.462 -3.506 0.00 0.00 H+0 HETATM 106 H UNK 0 3.473 -4.434 -2.453 0.00 0.00 H+0 HETATM 107 H UNK 0 3.481 -7.865 -2.802 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.884 -4.475 -3.303 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.403 -6.193 -2.860 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.838 -5.407 -2.159 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.642 -5.022 -0.137 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.109 -6.522 0.664 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.731 -8.384 0.237 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.705 -7.320 -0.774 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.962 -7.766 -1.211 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.027 -6.862 1.468 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.998 -5.670 2.299 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.502 -7.392 2.334 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.233 -1.725 1.077 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.663 -3.206 0.317 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.918 -1.582 1.807 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.387 -0.760 2.200 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.634 -2.927 3.208 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.373 -1.809 4.092 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.462 -2.978 5.065 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.800 -1.290 4.725 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.197 -4.732 3.575 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.515 -3.912 2.734 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.013 -4.484 1.836 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.835 -0.144 0.244 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.157 -2.098 -1.456 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.903 -2.861 -0.482 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.227 -1.912 0.364 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.722 3.101 -1.565 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.388 1.646 -2.318 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.835 2.319 -4.423 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.719 3.918 -3.660 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.631 3.682 -4.665 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.433 1.964 -4.212 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.133 3.807 -2.884 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.781 4.239 -2.227 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.176 1.724 -1.788 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.076 3.491 2.347 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.312 3.502 2.586 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.234 1.950 2.235 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.773 3.666 -0.992 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.082 5.967 -0.169 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.324 5.646 2.334 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.126 7.003 1.554 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.159 5.666 2.039 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.977 5.866 -1.631 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.027 5.438 -0.151 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.218 7.000 -0.204 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.422 3.479 2.465 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.123 5.742 0.986 0.00 0.00 H+0 HETATM 156 H UNK 0 0.814 5.493 2.913 0.00 0.00 H+0 HETATM 157 H UNK 0 3.492 5.524 1.994 0.00 0.00 H+0 HETATM 158 H UNK 0 2.397 6.420 0.792 0.00 0.00 H+0 HETATM 159 H UNK 0 2.382 6.878 2.488 0.00 0.00 H+0 HETATM 160 H UNK 0 1.832 3.772 3.865 0.00 0.00 H+0 HETATM 161 H UNK 0 2.999 3.691 2.550 0.00 0.00 H+0 HETATM 162 H UNK 0 1.465 2.854 2.324 0.00 0.00 H+0 HETATM 163 H UNK 0 1.635 6.313 -2.328 0.00 0.00 H+0 HETATM 164 H UNK 0 2.453 5.092 -3.309 0.00 0.00 H+0 HETATM 165 H UNK 0 0.753 4.827 -2.962 0.00 0.00 H+0 HETATM 166 H UNK 0 3.734 4.331 -2.324 0.00 0.00 H+0 HETATM 167 H UNK 0 4.346 3.861 0.590 0.00 0.00 H+0 HETATM 168 H UNK 0 5.306 3.715 -0.869 0.00 0.00 H+0 HETATM 169 H UNK 0 4.840 6.809 -2.340 0.00 0.00 H+0 HETATM 170 H UNK 0 3.393 0.602 -3.524 0.00 0.00 H+0 HETATM 171 H UNK 0 5.141 1.178 -3.458 0.00 0.00 H+0 HETATM 172 H UNK 0 4.639 -0.412 -2.833 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 5 85 CONECT 4 3 86 87 88 CONECT 5 3 6 78 89 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 90 91 92 CONECT 10 8 11 15 93 CONECT 11 10 12 13 94 CONECT 12 11 95 96 97 CONECT 13 11 14 98 99 CONECT 14 13 100 101 102 CONECT 15 10 16 17 CONECT 16 15 CONECT 17 15 18 103 CONECT 18 17 19 23 104 CONECT 19 18 20 105 106 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 107 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 108 109 110 CONECT 27 25 28 31 111 CONECT 28 27 29 30 112 CONECT 29 28 113 114 115 CONECT 30 28 116 117 118 CONECT 31 27 32 33 CONECT 32 31 CONECT 33 31 34 119 CONECT 34 33 35 39 120 CONECT 35 34 36 121 122 CONECT 36 35 37 38 123 CONECT 37 36 124 125 126 CONECT 38 36 127 128 129 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 44 130 CONECT 43 42 131 132 133 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 47 51 CONECT 47 46 48 134 135 CONECT 48 47 49 136 137 CONECT 49 48 50 138 139 CONECT 50 49 51 140 141 CONECT 51 50 52 46 142 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 143 144 145 CONECT 56 54 57 60 146 CONECT 57 56 58 59 147 CONECT 58 57 148 149 150 CONECT 59 57 151 152 153 CONECT 60 56 61 62 CONECT 61 60 CONECT 62 60 63 154 CONECT 63 62 64 67 155 CONECT 64 63 65 66 156 CONECT 65 64 157 158 159 CONECT 66 64 160 161 162 CONECT 67 63 68 69 CONECT 68 67 CONECT 69 67 70 71 CONECT 70 69 163 164 165 CONECT 71 69 72 76 166 CONECT 72 71 73 167 168 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 169 CONECT 76 71 77 78 CONECT 77 76 CONECT 78 76 79 5 CONECT 79 78 170 171 172 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 9 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 14 CONECT 103 17 CONECT 104 18 CONECT 105 19 CONECT 106 19 CONECT 107 22 CONECT 108 26 CONECT 109 26 CONECT 110 26 CONECT 111 27 CONECT 112 28 CONECT 113 29 CONECT 114 29 CONECT 115 29 CONECT 116 30 CONECT 117 30 CONECT 118 30 CONECT 119 33 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 36 CONECT 124 37 CONECT 125 37 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 38 CONECT 130 42 CONECT 131 43 CONECT 132 43 CONECT 133 43 CONECT 134 47 CONECT 135 47 CONECT 136 48 CONECT 137 48 CONECT 138 49 CONECT 139 49 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 55 CONECT 144 55 CONECT 145 55 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 58 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 59 CONECT 154 62 CONECT 155 63 CONECT 156 64 CONECT 157 65 CONECT 158 65 CONECT 159 65 CONECT 160 66 CONECT 161 66 CONECT 162 66 CONECT 163 70 CONECT 164 70 CONECT 165 70 CONECT 166 71 CONECT 167 72 CONECT 168 72 CONECT 169 75 CONECT 170 79 CONECT 171 79 CONECT 172 79 MASTER 0 0 0 0 0 0 0 0 172 0 346 0 END SMILES for NP0007971 (Eujavanicin A)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([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])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([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 NP0007971 (Eujavanicin A)InChI=1S/C55H93N9O15/c1-19-32(11)44-48(71)56-35(26-39(65)66)50(73)60(15)42(30(7)8)46(69)57-36(25-28(3)4)55(78)79-34(13)49(72)64-24-22-21-23-37(64)51(74)61(16)43(31(9)10)47(70)58-41(29(5)6)53(76)59(14)38(27-40(67)68)52(75)63(18)45(33(12)20-2)54(77)62(44)17/h28-38,41-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68)/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43-,44-,45-/m0/s1 3D Structure for NP0007971 (Eujavanicin A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H93N9O15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1120.3970 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1119.67911 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,9S,15S,18S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-2,8,11,14,20,27-hexamethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,21-tris(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-18-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6S,9S,15S,18S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-3,6,21-triisopropyl-2,8,11,14,20,27-hexamethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-hexadecahydro-3H-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-18-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(O)=O)NC1=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H93N9O15/c1-19-32(11)44-48(71)56-35(26-39(65)66)50(73)60(15)42(30(7)8)46(69)57-36(25-28(3)4)55(78)79-34(13)49(72)64-24-22-21-23-37(64)51(74)61(16)43(31(9)10)47(70)58-41(29(5)6)53(76)59(14)38(27-40(67)68)52(75)63(18)45(33(12)20-2)54(77)62(44)17/h28-38,41-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68)/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43-,44-,45-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ANDYWVPENXNSGK-NHHJTUBUSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic 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 | NPA014910 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438064 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587259 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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