Showing NP-Card for Occidiofungin A (NP0008669)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:12:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Occidiofungin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Occidiofungin A is found in Burkholderia contaminans and Burkholderia pyrrocinia. Based on a literature review very few articles have been published on 2-[(3S,6S,9S,15S,18S,21S)-15-(4-aminobutyl)-27-butoxy-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9-[(C-hydroxycarbonimidoyl)methyl]-6-(hydroxymethyl)-21-[(1H-indol-3-yl)methyl]-25-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,4,7,10,13,16,19,22-octaazacyclooctacosa-1,4,7,10,13,16,19,22-octaen-3-yl]ethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008669 (Occidiofungin A)
Mrv1652307012119573D
163167 0 0 0 0 999 V2000
6.8443 -0.7237 -3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 0.3223 -3.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3226 0.6915 -1.6566 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8124 -0.5350 -0.9981 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3641 -0.4586 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 0.3654 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7481 1.4115 1.5636 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9910 2.0437 1.2599 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 3.4427 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1566 3.9464 1.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 4.3329 0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1778 4.6601 -0.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4261 5.3740 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2655 5.5973 -1.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 5.8112 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 5.5503 1.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 6.3531 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 6.6578 2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 6.8895 -0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2637 8.0520 -0.8264 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2981 9.0335 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 7.4645 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1854 6.9997 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 7.8203 -1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 5.7272 -0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1780 5.5816 1.3127 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0930 6.6450 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 7.6234 0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 6.6847 2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 4.5506 -0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 3.2449 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 2.3259 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 2.9127 -0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4614 1.7365 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 1.3257 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 0.5831 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 1.7429 -0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2394 1.6495 0.5213 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2155 2.5170 1.7315 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5302 2.3519 2.4618 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5947 3.1822 3.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8917 2.9541 4.3327 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.1170 1.0617 -1.5627 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 -0.2749 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8294 -0.9115 -2.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 -1.1048 -1.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3259 -1.9207 -2.8897 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3510 -0.9583 -3.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 -2.9542 -3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1477 -3.5728 -2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0421 -4.5411 -2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0837 -4.9353 -4.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9985 -5.9150 -4.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 -4.3440 -5.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 -3.3846 -4.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 -1.8148 -0.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7636 -2.6423 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4743 -2.4370 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 -3.7675 -0.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8877 -4.8141 0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1939 -6.0324 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -6.3560 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3894 -7.5607 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 -8.0282 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 -9.1942 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 -9.4588 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2321 -8.5243 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9589 -7.3446 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -7.0956 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 -3.4046 -0.9447 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 -2.4539 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 -1.5650 -1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 -2.3638 0.9472 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1129 -1.8363 1.0234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5804 -2.3688 2.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 -3.3740 2.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9260 -4.6184 2.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 -4.8285 3.8611 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5255 -5.2600 4.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6760 -6.6059 3.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 -4.4614 3.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6215 -4.2477 3.7543 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6842 -3.1325 2.9602 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5965 -2.2503 2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 -0.3501 1.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4863 -1.7502 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4150 -0.7060 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5884 -0.4639 -3.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 1.2011 -3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9063 -0.1009 -3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 1.4243 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 1.0897 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 -0.9849 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 -1.2961 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 0.9418 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 2.2008 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 0.9330 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8279 1.3976 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 3.8130 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5102 5.1698 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4058 3.6641 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1699 6.4560 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0096 4.9070 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 5.8195 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 6.1542 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2201 7.7058 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7032 8.4277 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 8.7481 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 8.3780 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 5.7257 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 5.7614 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 4.5686 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 7.2930 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 8.6449 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 4.6740 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 2.6880 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 3.7345 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6454 1.2122 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8627 2.8510 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4284 0.5653 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0651 1.9282 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0258 3.5601 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3776 2.2032 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3355 2.6032 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6685 1.2948 2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7814 2.8998 4.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4710 4.2648 3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1916 1.9859 4.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5493 3.6202 3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4974 1.6890 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 -0.3598 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 -2.2325 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 -0.9587 -4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 -3.3368 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9419 -5.6738 -4.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 -4.6592 -6.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6555 -2.9277 -5.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -1.6733 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 -4.2644 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4962 -4.3291 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 -5.0923 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 -5.7419 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 -8.0365 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2184 -9.9707 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -10.3872 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 -8.6793 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 -6.6299 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 -3.9320 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 -3.3335 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0963 -1.6466 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 -2.2741 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -3.5798 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -3.9645 4.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 -5.6701 4.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 -5.0677 5.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1907 -6.7717 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4120 -4.9650 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3582 -4.2216 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -2.6826 3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4465 -1.3333 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 0.0272 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 -0.0107 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 17 1 0 0 0 0
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62 63 1 0 0 0 0
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85163 1 0 0 0 0
M END
3D MOL for NP0008669 (Occidiofungin A)
RDKit 3D
163167 0 0 0 0 0 0 0 0999 V2000
6.8443 -0.7237 -3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 0.3223 -3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 0.6915 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 -0.5350 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3641 -0.4586 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 0.3654 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7481 1.4115 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 2.0437 1.2599 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 3.4427 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1566 3.9464 1.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 4.3329 0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1778 4.6601 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 5.3740 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2655 5.5973 -1.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 5.8112 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 5.5503 1.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 6.3531 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 6.6578 2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 6.8895 -0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2637 8.0520 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 9.0335 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 7.4645 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1854 6.9997 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 7.8203 -1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 5.7272 -0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1780 5.5816 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 6.6450 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 7.6234 0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 6.6847 2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 4.5506 -0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 3.2449 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 2.3259 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 2.9127 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 1.7365 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 1.3257 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 0.5831 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 1.7429 -0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2394 1.6495 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2155 2.5170 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5302 2.3519 2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5947 3.1822 3.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8917 2.9541 4.3327 N 0 0 0 0 0 0 0 0 0 0 0 0
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85163 1 0
M END
3D SDF for NP0008669 (Occidiofungin A)
Mrv1652307012119573D
163167 0 0 0 0 999 V2000
6.8443 -0.7237 -3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 0.3223 -3.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.3641 -0.4586 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 0.3654 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7481 1.4115 1.5636 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9910 2.0437 1.2599 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 3.4427 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1566 3.9464 1.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 4.3329 0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1778 4.6601 -0.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4261 5.3740 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2655 5.5973 -1.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 5.8112 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 5.5503 1.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 6.3531 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 6.6578 2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2637 8.0520 -0.8264 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2981 9.0335 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.1258 1.2011 -3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4974 1.6890 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2184 -9.9707 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3970 -3.9320 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1907 -6.7717 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3582 -4.2216 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -2.6826 3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4465 -1.3333 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 0.0272 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 -0.0107 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
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12 13 1 0 0 0 0
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51 52 2 0 0 0 0
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59 60 1 0 0 0 0
60 61 1 0 0 0 0
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65 66 1 0 0 0 0
66 67 2 0 0 0 0
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68 69 2 0 0 0 0
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70 71 1 0 0 0 0
71 72 2 0 0 0 0
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73 74 1 0 0 0 0
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75 76 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
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83 84 1 0 0 0 0
74 85 1 0 0 0 0
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69 61 1 0 0 0 0
83 76 1 0 0 0 0
69 64 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
3 91 1 0 0 0 0
3 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
6 95 1 6 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
11 99 1 6 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
16104 1 0 0 0 0
19105 1 6 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
21108 1 0 0 0 0
22109 1 0 0 0 0
25110 1 6 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
28113 1 0 0 0 0
28114 1 0 0 0 0
30115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
34118 1 0 0 0 0
37119 1 6 0 0 0
38120 1 0 0 0 0
38121 1 0 0 0 0
39122 1 0 0 0 0
39123 1 0 0 0 0
40124 1 0 0 0 0
40125 1 0 0 0 0
41126 1 0 0 0 0
41127 1 0 0 0 0
42128 1 0 0 0 0
42129 1 0 0 0 0
43130 1 0 0 0 0
46131 1 1 0 0 0
47132 1 1 0 0 0
48133 1 0 0 0 0
50134 1 0 0 0 0
51135 1 0 0 0 0
53136 1 0 0 0 0
54137 1 0 0 0 0
55138 1 0 0 0 0
56139 1 0 0 0 0
59140 1 6 0 0 0
60141 1 0 0 0 0
60142 1 0 0 0 0
62143 1 0 0 0 0
63144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 0 0 0 0
67147 1 0 0 0 0
68148 1 0 0 0 0
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73150 1 0 0 0 0
73151 1 0 0 0 0
74152 1 6 0 0 0
76153 1 6 0 0 0
78154 1 0 0 0 0
78155 1 0 0 0 0
79156 1 1 0 0 0
80157 1 0 0 0 0
81158 1 6 0 0 0
82159 1 0 0 0 0
83160 1 1 0 0 0
84161 1 0 0 0 0
85162 1 0 0 0 0
85163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008669
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C54H78N12O19/c1-2-3-16-83-31-18-30(85-54-47(76)46(75)39(69)26-84-54)19-42(72)61-35(17-28-22-58-33-9-5-4-8-32(28)33)51(80)66-44(45(74)27-11-13-29(68)14-12-27)53(82)63-34(10-6-7-15-55)48(77)60-24-43(73)62-37(21-41(57)71)50(79)65-38(25-67)52(81)64-36(20-40(56)70)49(78)59-23-31/h4-5,8-9,11-14,22,30-31,34-39,44-47,54,58,67-69,74-76H,2-3,6-7,10,15-21,23-26,55H2,1H3,(H2,56,70)(H2,57,71)(H,59,78)(H,60,77)(H,61,72)(H,62,73)(H,63,82)(H,64,81)(H,65,79)(H,66,80)/t30-,31+,34+,35+,36+,37+,38+,39-,44+,45-,46+,47-,54+/m1/s1
> <INCHI_KEY>
AOHSXULORROIFX-DOTMVGKOSA-N
> <FORMULA>
C54H78N12O19
> <MOLECULAR_WEIGHT>
1199.283
> <EXACT_MASS>
1198.55061834
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
122.56017462652973
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,9S,15S,18S,21S,25R,27S)-15-(4-aminobutyl)-27-butoxy-9-(carbamoylmethyl)-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-[(1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-25-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,4,7,10,13,16,19,22-octaazacyclooctacosan-3-yl]acetamide
> <ALOGPS_LOGP>
-1.71
> <JCHEM_LOGP>
-8.327905949279529
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.23702660513857
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.388971745080255
> <JCHEM_PKA_STRONGEST_BASIC>
10.232199269881846
> <JCHEM_POLAR_SURFACE_AREA>
509.86
> <JCHEM_REFRACTIVITY>
294.04079999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.98e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,6S,9S,15S,18S,21S,25R,27S)-15-(4-aminobutyl)-27-butoxy-9-(carbamoylmethyl)-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-25-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,4,7,10,13,16,19,22-octaazacyclooctacosan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008669 (Occidiofungin A)
RDKit 3D
163167 0 0 0 0 0 0 0 0999 V2000
6.8443 -0.7237 -3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 0.3223 -3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 0.6915 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 -0.5350 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3641 -0.4586 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 0.3654 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7481 1.4115 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 2.0437 1.2599 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 3.4427 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1566 3.9464 1.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 4.3329 0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1778 4.6601 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 5.3740 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2655 5.5973 -1.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 5.8112 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 5.5503 1.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 6.3531 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 6.6578 2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 6.8895 -0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2637 8.0520 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 9.0335 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 7.4645 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1854 6.9997 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 7.8203 -1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 5.7272 -0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1780 5.5816 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 6.6450 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 7.6234 0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 6.6847 2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 4.5506 -0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 3.2449 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 2.3259 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 2.9127 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 1.7365 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 1.3257 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 0.5831 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 1.7429 -0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2394 1.6495 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2155 2.5170 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5302 2.3519 2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5947 3.1822 3.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8917 2.9541 4.3327 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1170 1.0617 -1.5627 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 -0.2749 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8294 -0.9115 -2.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 -1.1048 -1.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3259 -1.9207 -2.8897 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3510 -0.9583 -3.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 -2.9542 -3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1477 -3.5728 -2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0421 -4.5411 -2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2142 -4.3440 -5.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 -3.3846 -4.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 -1.8148 -0.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4743 -2.4370 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 -3.7675 -0.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8877 -4.8141 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 -6.0324 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -6.3560 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3894 -7.5607 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 -8.0282 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 -9.1942 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 -9.4588 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2321 -8.5243 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9589 -7.3446 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -7.0956 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 -3.4046 -0.9447 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 -2.4539 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 -1.5650 -1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 -2.3638 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 -1.8363 1.0234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5804 -2.3688 2.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 -3.3740 2.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9260 -4.6184 2.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 -4.8285 3.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 -5.2600 4.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6760 -6.6059 3.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 -4.4614 3.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6215 -4.2477 3.7543 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6842 -3.1325 2.9602 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5965 -2.2503 2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 -0.3501 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 -1.7502 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4150 -0.7060 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5884 -0.4639 -3.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 1.2011 -3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9063 -0.1009 -3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 1.4243 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 1.0897 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 -0.9849 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 -1.2961 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 0.9418 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 2.2008 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 0.9330 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8279 1.3976 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 3.8130 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5102 5.1698 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4058 3.6641 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1699 6.4560 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0096 4.9070 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 5.8195 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 6.1542 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2201 7.7058 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7032 8.4277 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 8.7481 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 8.3780 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 5.7257 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 5.7614 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 4.5686 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 7.2930 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 8.6449 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 4.6740 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 2.6880 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 3.7345 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6454 1.2122 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8627 2.8510 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4284 0.5653 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0651 1.9282 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0258 3.5601 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3776 2.2032 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3355 2.6032 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6685 1.2948 2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7814 2.8998 4.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4710 4.2648 3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1916 1.9859 4.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5493 3.6202 3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4974 1.6890 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 -0.3598 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 -2.2325 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 -0.9587 -4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 -3.3368 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008669 (Occidiofungin 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 6.844 -0.724 -3.051 0.00 0.00 C+0 HETATM 2 C UNK 0 5.763 0.322 -3.070 0.00 0.00 C+0 HETATM 3 C UNK 0 5.323 0.692 -1.657 0.00 0.00 C+0 HETATM 4 C UNK 0 4.812 -0.535 -0.998 0.00 0.00 C+0 HETATM 5 O UNK 0 4.364 -0.459 0.277 0.00 0.00 O+0 HETATM 6 C UNK 0 3.320 0.365 0.563 0.00 0.00 C+0 HETATM 7 C UNK 0 3.748 1.412 1.564 0.00 0.00 C+0 HETATM 8 N UNK 0 4.991 2.044 1.260 0.00 0.00 N+0 HETATM 9 C UNK 0 5.205 3.443 1.145 0.00 0.00 C+0 HETATM 10 O UNK 0 6.157 3.946 1.831 0.00 0.00 O+0 HETATM 11 C UNK 0 4.395 4.333 0.283 0.00 0.00 C+0 HETATM 12 C UNK 0 5.178 4.660 -0.962 0.00 0.00 C+0 HETATM 13 C UNK 0 6.426 5.374 -0.781 0.00 0.00 C+0 HETATM 14 N UNK 0 7.266 5.597 -1.896 0.00 0.00 N+0 HETATM 15 O UNK 0 6.811 5.811 0.320 0.00 0.00 O+0 HETATM 16 N UNK 0 4.106 5.550 1.051 0.00 0.00 N+0 HETATM 17 C UNK 0 2.967 6.353 0.950 0.00 0.00 C+0 HETATM 18 O UNK 0 2.372 6.658 2.043 0.00 0.00 O+0 HETATM 19 C UNK 0 2.382 6.890 -0.306 0.00 0.00 C+0 HETATM 20 C UNK 0 3.264 8.052 -0.826 0.00 0.00 C+0 HETATM 21 O UNK 0 3.298 9.034 0.139 0.00 0.00 O+0 HETATM 22 N UNK 0 1.076 7.465 -0.071 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.185 7.000 -0.475 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.842 7.820 -1.221 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.848 5.727 -0.165 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.178 5.582 1.313 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.093 6.645 1.773 0.00 0.00 C+0 HETATM 28 N UNK 0 -2.588 7.623 0.884 0.00 0.00 N+0 HETATM 29 O UNK 0 -2.440 6.685 2.972 0.00 0.00 O+0 HETATM 30 N UNK 0 -0.224 4.551 -0.708 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.748 3.245 -0.508 0.00 0.00 C+0 HETATM 32 O UNK 0 0.074 2.326 -0.274 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.189 2.913 -0.559 0.00 0.00 C+0 HETATM 34 N UNK 0 -2.461 1.736 0.247 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.815 1.326 0.513 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.003 0.583 1.495 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.947 1.743 -0.309 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.239 1.650 0.521 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.215 2.517 1.732 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.530 2.352 2.462 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.595 3.182 3.716 0.00 0.00 C+0 HETATM 42 N UNK 0 -8.892 2.954 4.333 0.00 0.00 N+0 HETATM 43 N UNK 0 -5.117 1.062 -1.563 0.00 0.00 N+0 HETATM 44 C UNK 0 -4.880 -0.275 -1.898 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.829 -0.912 -2.491 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.672 -1.105 -1.676 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.326 -1.921 -2.890 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.351 -0.958 -3.963 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.266 -2.954 -3.290 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.148 -3.573 -2.459 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.042 -4.541 -2.866 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.084 -4.935 -4.170 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.999 -5.915 -4.556 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.214 -4.344 -5.056 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.334 -3.385 -4.631 0.00 0.00 C+0 HETATM 56 N UNK 0 -3.716 -1.815 -0.432 0.00 0.00 N+0 HETATM 57 C UNK 0 -2.764 -2.642 0.175 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.474 -2.437 1.412 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.010 -3.768 -0.424 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.888 -4.814 0.683 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.194 -6.032 0.305 0.00 0.00 C+0 HETATM 62 C UNK 0 0.111 -6.356 0.585 0.00 0.00 C+0 HETATM 63 N UNK 0 0.389 -7.561 0.068 0.00 0.00 N+0 HETATM 64 C UNK 0 -0.709 -8.028 -0.544 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.978 -9.194 -1.216 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.229 -9.459 -1.767 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.232 -8.524 -1.637 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.959 -7.345 -0.956 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.716 -7.096 -0.414 0.00 0.00 C+0 HETATM 70 N UNK 0 -0.713 -3.405 -0.945 0.00 0.00 N+0 HETATM 71 C UNK 0 0.177 -2.454 -0.450 0.00 0.00 C+0 HETATM 72 O UNK 0 0.638 -1.565 -1.253 0.00 0.00 O+0 HETATM 73 C UNK 0 0.658 -2.364 0.947 0.00 0.00 C+0 HETATM 74 C UNK 0 2.113 -1.836 1.023 0.00 0.00 C+0 HETATM 75 O UNK 0 2.580 -2.369 2.221 0.00 0.00 O+0 HETATM 76 C UNK 0 3.495 -3.374 2.089 0.00 0.00 C+0 HETATM 77 O UNK 0 2.926 -4.618 2.491 0.00 0.00 O+0 HETATM 78 C UNK 0 3.091 -4.829 3.861 0.00 0.00 C+0 HETATM 79 C UNK 0 4.526 -5.260 4.147 0.00 0.00 C+0 HETATM 80 O UNK 0 4.676 -6.606 3.863 0.00 0.00 O+0 HETATM 81 C UNK 0 5.393 -4.461 3.193 0.00 0.00 C+0 HETATM 82 O UNK 0 6.622 -4.248 3.754 0.00 0.00 O+0 HETATM 83 C UNK 0 4.684 -3.132 2.960 0.00 0.00 C+0 HETATM 84 O UNK 0 5.596 -2.250 2.408 0.00 0.00 O+0 HETATM 85 C UNK 0 2.104 -0.350 1.088 0.00 0.00 C+0 HETATM 86 H UNK 0 6.486 -1.750 -3.274 0.00 0.00 H+0 HETATM 87 H UNK 0 7.415 -0.706 -2.076 0.00 0.00 H+0 HETATM 88 H UNK 0 7.588 -0.464 -3.830 0.00 0.00 H+0 HETATM 89 H UNK 0 6.126 1.201 -3.607 0.00 0.00 H+0 HETATM 90 H UNK 0 4.906 -0.101 -3.660 0.00 0.00 H+0 HETATM 91 H UNK 0 4.510 1.424 -1.786 0.00 0.00 H+0 HETATM 92 H UNK 0 6.236 1.090 -1.169 0.00 0.00 H+0 HETATM 93 H UNK 0 4.000 -0.985 -1.644 0.00 0.00 H+0 HETATM 94 H UNK 0 5.654 -1.296 -0.988 0.00 0.00 H+0 HETATM 95 H UNK 0 2.992 0.942 -0.365 0.00 0.00 H+0 HETATM 96 H UNK 0 2.943 2.201 1.514 0.00 0.00 H+0 HETATM 97 H UNK 0 3.750 0.933 2.575 0.00 0.00 H+0 HETATM 98 H UNK 0 5.828 1.398 1.124 0.00 0.00 H+0 HETATM 99 H UNK 0 3.459 3.813 -0.030 0.00 0.00 H+0 HETATM 100 H UNK 0 4.510 5.170 -1.727 0.00 0.00 H+0 HETATM 101 H UNK 0 5.406 3.664 -1.434 0.00 0.00 H+0 HETATM 102 H UNK 0 7.170 6.456 -2.462 0.00 0.00 H+0 HETATM 103 H UNK 0 8.010 4.907 -2.192 0.00 0.00 H+0 HETATM 104 H UNK 0 4.860 5.819 1.749 0.00 0.00 H+0 HETATM 105 H UNK 0 2.445 6.154 -1.102 0.00 0.00 H+0 HETATM 106 H UNK 0 4.220 7.706 -1.206 0.00 0.00 H+0 HETATM 107 H UNK 0 2.703 8.428 -1.734 0.00 0.00 H+0 HETATM 108 H UNK 0 3.950 8.748 0.842 0.00 0.00 H+0 HETATM 109 H UNK 0 1.135 8.378 0.494 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.874 5.726 -0.656 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.202 5.761 1.837 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.475 4.569 1.598 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.180 7.293 0.087 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.418 8.645 0.953 0.00 0.00 H+0 HETATM 115 H UNK 0 0.643 4.674 -1.271 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.529 2.688 -1.593 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.833 3.735 -0.188 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.645 1.212 0.615 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.863 2.851 -0.516 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.428 0.565 0.788 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.065 1.928 -0.164 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.026 3.560 1.442 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.378 2.203 2.382 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.335 2.603 1.768 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.668 1.295 2.769 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.781 2.900 4.407 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.471 4.265 3.470 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.192 1.986 4.054 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.549 3.620 3.874 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.497 1.689 -2.351 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.811 -0.360 -1.545 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.266 -2.232 -2.893 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.282 -0.959 -4.315 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.198 -3.337 -1.412 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.735 -5.012 -2.152 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.942 -5.674 -4.873 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.253 -4.659 -6.088 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.656 -2.928 -5.337 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.632 -1.673 0.116 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.616 -4.264 -1.211 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.496 -4.329 1.625 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.950 -5.092 0.952 0.00 0.00 H+0 HETATM 143 H UNK 0 0.815 -5.742 1.137 0.00 0.00 H+0 HETATM 144 H UNK 0 1.336 -8.037 0.150 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.218 -9.971 -1.347 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.404 -10.387 -2.287 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.237 -8.679 -2.051 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.758 -6.630 -0.864 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.397 -3.932 -1.820 0.00 0.00 H+0 HETATM 150 H UNK 0 0.670 -3.333 1.476 0.00 0.00 H+0 HETATM 151 H UNK 0 0.096 -1.647 1.568 0.00 0.00 H+0 HETATM 152 H UNK 0 2.616 -2.274 0.155 0.00 0.00 H+0 HETATM 153 H UNK 0 3.817 -3.580 1.050 0.00 0.00 H+0 HETATM 154 H UNK 0 2.812 -3.965 4.473 0.00 0.00 H+0 HETATM 155 H UNK 0 2.435 -5.670 4.130 0.00 0.00 H+0 HETATM 156 H UNK 0 4.738 -5.068 5.196 0.00 0.00 H+0 HETATM 157 H UNK 0 5.191 -6.772 3.025 0.00 0.00 H+0 HETATM 158 H UNK 0 5.412 -4.965 2.204 0.00 0.00 H+0 HETATM 159 H UNK 0 7.358 -4.222 3.082 0.00 0.00 H+0 HETATM 160 H UNK 0 4.379 -2.683 3.940 0.00 0.00 H+0 HETATM 161 H UNK 0 5.447 -1.333 2.748 0.00 0.00 H+0 HETATM 162 H UNK 0 1.923 0.027 2.138 0.00 0.00 H+0 HETATM 163 H UNK 0 1.230 -0.011 0.438 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 90 CONECT 3 2 4 91 92 CONECT 4 3 5 93 94 CONECT 5 4 6 CONECT 6 5 7 85 95 CONECT 7 6 8 96 97 CONECT 8 7 9 98 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 99 CONECT 12 11 13 100 101 CONECT 13 12 14 15 CONECT 14 13 102 103 CONECT 15 13 CONECT 16 11 17 104 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 22 105 CONECT 20 19 21 106 107 CONECT 21 20 108 CONECT 22 19 23 109 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 30 110 CONECT 26 25 27 111 112 CONECT 27 26 28 29 CONECT 28 27 113 114 CONECT 29 27 CONECT 30 25 31 115 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 116 117 CONECT 34 33 35 118 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 43 119 CONECT 38 37 39 120 121 CONECT 39 38 40 122 123 CONECT 40 39 41 124 125 CONECT 41 40 42 126 127 CONECT 42 41 128 129 CONECT 43 37 44 130 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 56 131 CONECT 47 46 48 49 132 CONECT 48 47 133 CONECT 49 47 50 55 CONECT 50 49 51 134 CONECT 51 50 52 135 CONECT 52 51 53 54 CONECT 53 52 136 CONECT 54 52 55 137 CONECT 55 54 49 138 CONECT 56 46 57 139 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 70 140 CONECT 60 59 61 141 142 CONECT 61 60 62 69 CONECT 62 61 63 143 CONECT 63 62 64 144 CONECT 64 63 65 69 CONECT 65 64 66 145 CONECT 66 65 67 146 CONECT 67 66 68 147 CONECT 68 67 69 148 CONECT 69 68 61 64 CONECT 70 59 71 149 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 150 151 CONECT 74 73 75 85 152 CONECT 75 74 76 CONECT 76 75 77 83 153 CONECT 77 76 78 CONECT 78 77 79 154 155 CONECT 79 78 80 81 156 CONECT 80 79 157 CONECT 81 79 82 83 158 CONECT 82 81 159 CONECT 83 81 84 76 160 CONECT 84 83 161 CONECT 85 74 6 162 163 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 2 CONECT 91 3 CONECT 92 3 CONECT 93 4 CONECT 94 4 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 8 CONECT 99 11 CONECT 100 12 CONECT 101 12 CONECT 102 14 CONECT 103 14 CONECT 104 16 CONECT 105 19 CONECT 106 20 CONECT 107 20 CONECT 108 21 CONECT 109 22 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 28 CONECT 114 28 CONECT 115 30 CONECT 116 33 CONECT 117 33 CONECT 118 34 CONECT 119 37 CONECT 120 38 CONECT 121 38 CONECT 122 39 CONECT 123 39 CONECT 124 40 CONECT 125 40 CONECT 126 41 CONECT 127 41 CONECT 128 42 CONECT 129 42 CONECT 130 43 CONECT 131 46 CONECT 132 47 CONECT 133 48 CONECT 134 50 CONECT 135 51 CONECT 136 53 CONECT 137 54 CONECT 138 55 CONECT 139 56 CONECT 140 59 CONECT 141 60 CONECT 142 60 CONECT 143 62 CONECT 144 63 CONECT 145 65 CONECT 146 66 CONECT 147 67 CONECT 148 68 CONECT 149 70 CONECT 150 73 CONECT 151 73 CONECT 152 74 CONECT 153 76 CONECT 154 78 CONECT 155 78 CONECT 156 79 CONECT 157 80 CONECT 158 81 CONECT 159 82 CONECT 160 83 CONECT 161 84 CONECT 162 85 CONECT 163 85 MASTER 0 0 0 0 0 0 0 0 163 0 334 0 END SMILES for NP0008669 (Occidiofungin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0008669 (Occidiofungin A)InChI=1S/C54H78N12O19/c1-2-3-16-83-31-18-30(85-54-47(76)46(75)39(69)26-84-54)19-42(72)61-35(17-28-22-58-33-9-5-4-8-32(28)33)51(80)66-44(45(74)27-11-13-29(68)14-12-27)53(82)63-34(10-6-7-15-55)48(77)60-24-43(73)62-37(21-41(57)71)50(79)65-38(25-67)52(81)64-36(20-40(56)70)49(78)59-23-31/h4-5,8-9,11-14,22,30-31,34-39,44-47,54,58,67-69,74-76H,2-3,6-7,10,15-21,23-26,55H2,1H3,(H2,56,70)(H2,57,71)(H,59,78)(H,60,77)(H,61,72)(H,62,73)(H,63,82)(H,64,81)(H,65,79)(H,66,80)/t30-,31+,34+,35+,36+,37+,38+,39-,44+,45-,46+,47-,54+/m1/s1 3D Structure for NP0008669 (Occidiofungin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H78N12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1199.2830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1198.55062 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,9S,15S,18S,21S,25R,27S)-15-(4-aminobutyl)-27-butoxy-9-(carbamoylmethyl)-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-[(1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-25-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,4,7,10,13,16,19,22-octaazacyclooctacosan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(3S,6S,9S,15S,18S,21S,25R,27S)-15-(4-aminobutyl)-27-butoxy-9-(carbamoylmethyl)-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-25-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,4,7,10,13,16,19,22-octaazacyclooctacosan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCOC1CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CC(C1)OC1OC[C@@H](O)[C@H](O)[C@H]1O)C(O)C1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H78N12O19/c1-2-3-16-83-31-18-30(85-54-47(76)46(75)39(69)26-84-54)19-42(72)61-35(17-28-22-58-33-9-5-4-8-32(28)33)51(80)66-44(45(74)27-11-13-29(68)14-12-27)53(82)63-34(10-6-7-15-55)48(77)60-24-43(73)62-37(21-41(57)71)50(79)65-38(25-67)52(81)64-36(20-40(56)70)49(78)59-23-31/h4-5,8-9,11-14,22,30-31,34-39,44-47,54,58,67-69,74-76H,2-3,6-7,10,15-21,23-26,55H2,1H3,(H2,56,70)(H2,57,71)(H,59,78)(H,60,77)(H,61,72)(H,62,73)(H,63,82)(H,64,81)(H,65,79)(H,66,80)/t30?,31?,34-,35-,36-,37-,38-,39+,44-,45?,46-,47+,54?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AOHSXULORROIFX-DOTMVGKOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA009265 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 49792976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
