Showing NP-Card for Pneumocandin B0 (NP0005134)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:28:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pneumocandin B0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pneumocandin B0 is found in Glarea lozoyensis. Pneumocandin B0 was first documented in 1992 (PMID: 1490876). Based on a literature review very few articles have been published on (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005134 (Pneumocandin B0)
Mrv1652307012118003D
155158 0 0 0 0 999 V2000
13.3850 2.2155 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4028 2.0001 -1.6625 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1419 1.2462 -0.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6621 -0.0852 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5289 1.3470 0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0881 0.8729 0.9302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7533 1.1039 2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8521 -0.4691 0.3903 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5726 -1.1555 0.3838 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8004 -1.7095 1.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2383 -1.0193 2.6248 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4179 -2.0171 3.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2691 -2.6036 2.7508 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2191 -1.5663 2.3528 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1445 -2.2423 1.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0201 -1.3564 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 -0.3646 1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 -1.6099 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 -0.8300 -0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5312 -1.3799 -1.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8825 -0.9878 -1.9885 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9713 -1.1461 -3.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -2.0499 -1.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7389 -1.8747 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 -1.9380 -1.8769 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 -2.9878 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 -3.1070 -2.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 -3.8124 -0.3707 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3763 -5.2085 -0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1604 -5.6285 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4043 -4.4540 1.6625 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.8746 -2.2848 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -1.3198 1.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2761 -1.9019 1.6701 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3471 -2.6711 1.0016 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0491 -3.9969 0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8911 -2.0803 -0.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9388 -3.0028 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6048 -2.7012 -1.9837 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2720 -4.0675 -0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5464 -0.5044 1.8266 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 0.6801 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 1.2984 2.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 1.4399 0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7548 1.3735 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4455 2.3519 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0376 1.8640 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8318 3.1150 0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1482 2.0506 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1895 3.1060 -1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2299 3.2907 -2.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2748 2.4124 -2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3582 2.5684 -3.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2648 1.3407 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2015 1.1664 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 1.1808 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 2.1930 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 2.0707 -1.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 3.4568 -0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0774 4.5277 -0.7014 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1299 5.6660 -1.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7328 6.9038 -0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 5.4056 -0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8395 3.9365 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 3.1861 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 3.5249 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 2.0505 0.4629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2716 2.4074 1.9397 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2548 1.2264 2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 3.4289 2.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 1.6882 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 0.5774 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 0.6463 -1.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4403 1.3396 -3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3598 2.4599 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0604 3.1033 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5028 1.4959 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1288 3.0087 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1023 1.9270 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7778 0.0034 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.2303 -0.4449 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1456 0.7534 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5799 2.4215 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4612 1.6291 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0916 0.2595 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3794 1.9825 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7200 1.3728 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6222 -1.1878 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3012 -0.4597 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7333 -2.0355 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8827 -0.4631 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8751 -2.2161 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3758 -2.6193 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6505 -0.1153 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0619 -0.7661 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0964 -2.7860 3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0671 -1.4146 4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 -3.2944 3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5596 -3.2669 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 -1.1304 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7187 -0.8200 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 -3.1631 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -2.6373 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 -2.4507 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 -0.7708 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6160 -2.5071 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -1.0883 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1262 0.0243 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 -2.1329 -3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 -3.0164 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4003 -1.1225 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5404 -6.5417 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2567 -2.6302 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5158 -4.5530 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1080 -1.8013 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6048 -3.3636 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5172 -0.3691 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7049 2.5721 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8233 0.3942 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1349 1.9372 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2978 1.1556 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5026 3.0485 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3567 3.7956 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2345 4.1413 -3.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1408 3.1156 -3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0832 0.6401 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2680 0.3099 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 0.1979 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 3.4074 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 4.8834 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4798 4.2169 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7483 5.5878 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3611 6.9485 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2831 5.6356 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8480 1.1596 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9468 1.3749 3.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 0.3471 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 0.9154 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 3.6436 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 2.3447 0.5447 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
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63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 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
70 71 1 0 0 0 0
70 72 1 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 19 1 0 0 0 0
33 28 1 0 0 0 0
57 51 1 0 0 0 0
66 61 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 0 0 0 0
2 80 1 0 0 0 0
3 81 1 1 0 0 0
4 82 1 0 0 0 0
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M END
3D MOL for NP0005134 (Pneumocandin B0)
RDKit 3D
155158 0 0 0 0 0 0 0 0999 V2000
13.3850 2.2155 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4028 2.0001 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1419 1.2462 -0.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6621 -0.0852 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5289 1.3470 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0881 0.8729 0.9302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7533 1.1039 2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8521 -0.4691 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5726 -1.1555 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8004 -1.7095 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2383 -1.0193 2.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4179 -2.0171 3.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2691 -2.6036 2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 -1.5663 2.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 -2.2423 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0201 -1.3564 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 -0.3646 1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 -1.6099 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 -0.8300 -0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5312 -1.3799 -1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 -0.9878 -1.9885 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9713 -1.1461 -3.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -2.0499 -1.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7389 -1.8747 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 -1.9380 -1.8769 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 -2.9878 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 -3.1070 -2.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 -3.8124 -0.3707 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3763 -5.2085 -0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5665 -6.0757 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 -5.6285 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4043 -4.4540 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 -3.3568 0.9624 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 -2.2848 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -1.3198 1.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2761 -1.9019 1.6701 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3471 -2.6711 1.0016 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3954 1.2984 2.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 1.4399 0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.2299 3.2907 -2.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2748 2.4124 -2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3582 2.5684 -3.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2648 1.3407 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2015 1.1664 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 1.1808 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 2.1930 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 2.0707 -1.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 3.4568 -0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0774 4.5277 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 5.6660 -1.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7328 6.9038 -0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 5.4056 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 3.9365 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 3.1861 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1950 2.0505 0.4629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2716 2.4074 1.9397 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.5656 3.4289 2.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 1.6882 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 0.5774 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 0.6463 -1.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4403 1.3396 -3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3598 2.4599 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0604 3.1033 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5028 1.4959 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1288 3.0087 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1023 1.9270 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7778 0.0034 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6139 -0.8769 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2303 -0.4449 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1456 0.7534 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5799 2.4215 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4612 1.6291 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0916 0.2595 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3794 1.9825 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7200 1.3728 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6222 -1.1878 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3012 -0.4597 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8751 -2.2161 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3758 -2.6193 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6505 -0.1153 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0619 -0.7661 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0964 -2.7860 3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0671 -1.4146 4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 -3.2944 3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5596 -3.2669 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 -1.1304 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7187 -0.8200 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 -3.1631 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -2.6373 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 -2.4507 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 -0.7708 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2436 -1.0883 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3115 -3.0164 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 -0.9397 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 -1.1225 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 -3.9806 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3969 -5.3434 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 -5.5142 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -6.5417 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3356 -4.3959 2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4413 3.4074 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 4.8834 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7446 0.9154 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 3.6436 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 2.3447 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
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33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
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37 39 1 0
39 40 1 0
40 41 1 0
40 42 2 0
36 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
49 51 1 0
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52 53 1 0
53 54 2 0
54 55 1 0
54 56 1 0
56 57 2 0
46 58 1 0
58 59 1 0
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62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
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73 74 1 0
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74 19 1 0
33 28 1 0
57 51 1 0
66 61 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 0
2 80 1 0
3 81 1 1
4 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 6
7 88 1 0
7 89 1 0
7 90 1 0
8 91 1 0
8 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
10 96 1 0
11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
13101 1 0
13102 1 0
14103 1 0
14104 1 0
15105 1 0
15106 1 0
18107 1 0
19108 1 1
20109 1 0
20110 1 0
21111 1 6
22112 1 0
23113 1 1
24114 1 0
25115 1 0
28116 1 1
29117 1 6
30118 1 0
31119 1 0
31120 1 0
32121 1 0
32122 1 0
36123 1 1
37124 1 1
38125 1 0
39126 1 0
39127 1 0
41128 1 0
41129 1 0
43130 1 0
46131 1 1
47132 1 6
48133 1 0
49134 1 1
50135 1 0
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53137 1 0
55138 1 0
56139 1 0
57140 1 0
58141 1 0
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65147 1 0
65148 1 0
69149 1 1
70150 1 6
71151 1 0
71152 1 0
71153 1 0
72154 1 0
73155 1 0
M END
3D SDF for NP0005134 (Pneumocandin B0)
Mrv1652307012118003D
155158 0 0 0 0 999 V2000
13.3850 2.2155 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4028 2.0001 -1.6625 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1419 1.2462 -0.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6621 -0.0852 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5289 1.3470 0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0881 0.8729 0.9302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7533 1.1039 2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8521 -0.4691 0.3903 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5726 -1.1555 0.3838 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8004 -1.7095 1.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2383 -1.0193 2.6248 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4179 -2.0171 3.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2691 -2.6036 2.7508 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2191 -1.5663 2.3528 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1445 -2.2423 1.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0201 -1.3564 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 -0.3646 1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 -1.6099 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 -0.8300 -0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5312 -1.3799 -1.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8825 -0.9878 -1.9885 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9713 -1.1461 -3.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -2.0499 -1.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7389 -1.8747 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 -1.9380 -1.8769 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 -2.9878 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8582 -3.8124 -0.3707 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3763 -5.2085 -0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5665 -6.0757 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 -5.6285 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4043 -4.4540 1.6625 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1676 -3.3568 0.9624 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 -2.2848 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -1.3198 1.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2761 -1.9019 1.6701 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3471 -2.6711 1.0016 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0491 -3.9969 0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9388 -3.0028 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5464 -0.5044 1.8266 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 0.6801 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 1.2984 2.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 1.4399 0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7548 1.3735 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4455 2.3519 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0376 1.8640 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8318 3.1150 0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1482 2.0506 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1895 3.1060 -1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2299 3.2907 -2.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2748 2.4124 -2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3582 2.5684 -3.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2648 1.3407 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2015 1.1664 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 1.1808 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 2.1930 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 2.0707 -1.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 3.4568 -0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0774 4.5277 -0.7014 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1299 5.6660 -1.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7328 6.9038 -0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 5.4056 -0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8395 3.9365 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 3.1861 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 3.5249 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 2.0505 0.4629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2716 2.4074 1.9397 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2548 1.2264 2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 3.4289 2.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 1.6882 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 0.5774 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 0.6463 -1.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4403 1.3396 -3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3598 2.4599 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0604 3.1033 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5028 1.4959 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1288 3.0087 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1023 1.9270 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7778 0.0034 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6139 -0.8769 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2303 -0.4449 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1456 0.7534 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5799 2.4215 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4612 1.6291 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0916 0.2595 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3794 1.9825 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7200 1.3728 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6222 -1.1878 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3012 -0.4597 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7333 -2.0355 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8827 -0.4631 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8751 -2.2161 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3758 -2.6193 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6505 -0.1153 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0619 -0.7661 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0964 -2.7860 3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0671 -1.4146 4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 -3.2944 3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5596 -3.2669 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 -1.1304 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7187 -0.8200 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 -3.1631 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -2.6373 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 -2.4507 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 -0.7708 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6160 -2.5071 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -1.0883 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8349 4.8834 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7446 0.9154 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 3.6436 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 2.3447 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
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46 58 1 0 0 0 0
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33 28 1 0 0 0 0
57 51 1 0 0 0 0
66 61 1 0 0 0 0
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2 80 1 0 0 0 0
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13101 1 0 0 0 0
13102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 1 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
21111 1 6 0 0 0
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24114 1 0 0 0 0
25115 1 0 0 0 0
28116 1 1 0 0 0
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31119 1 0 0 0 0
31120 1 0 0 0 0
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32122 1 0 0 0 0
36123 1 1 0 0 0
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39126 1 0 0 0 0
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41129 1 0 0 0 0
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71151 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
72154 1 0 0 0 0
73155 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005134
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
> <INCHI_KEY>
DQXPFAADCTZLNL-HDLADETGSA-N
> <FORMULA>
C50H80N8O17
> <MOLECULAR_WEIGHT>
1065.229
> <EXACT_MASS>
1064.564143148
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
111.90909056727074
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10R,12S)-N-[(6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide
> <ALOGPS_LOGP>
0.55
> <JCHEM_LOGP>
-3.979887455666665
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.000547365209757
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.456246617136546
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5493596381999373
> <JCHEM_POLAR_SURFACE_AREA>
411.28
> <JCHEM_REFRACTIVITY>
264.18880000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.76e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10R,12S)-N-[(6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005134 (Pneumocandin B0)
RDKit 3D
155158 0 0 0 0 0 0 0 0999 V2000
13.3850 2.2155 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4028 2.0001 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1419 1.2462 -0.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6621 -0.0852 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5289 1.3470 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0881 0.8729 0.9302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7533 1.1039 2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8521 -0.4691 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5726 -1.1555 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.2383 -1.0193 2.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2691 -2.6036 2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 -1.5663 2.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 -2.2423 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0201 -1.3564 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 -0.3646 1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 -1.6099 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.6238 0.5774 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 0.6463 -1.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.0619 -0.7661 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0964 -2.7860 3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0671 -1.4146 4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 -3.2944 3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5596 -3.2669 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 -1.1304 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7187 -0.8200 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 -3.1631 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4081 -0.7708 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2436 -1.0883 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
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61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
69 73 1 0
73 74 1 0
74 75 2 0
74 19 1 0
33 28 1 0
57 51 1 0
66 61 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 0
2 80 1 0
3 81 1 1
4 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 6
7 88 1 0
7 89 1 0
7 90 1 0
8 91 1 0
8 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
10 96 1 0
11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
13101 1 0
13102 1 0
14103 1 0
14104 1 0
15105 1 0
15106 1 0
18107 1 0
19108 1 1
20109 1 0
20110 1 0
21111 1 6
22112 1 0
23113 1 1
24114 1 0
25115 1 0
28116 1 1
29117 1 6
30118 1 0
31119 1 0
31120 1 0
32121 1 0
32122 1 0
36123 1 1
37124 1 1
38125 1 0
39126 1 0
39127 1 0
41128 1 0
41129 1 0
43130 1 0
46131 1 1
47132 1 6
48133 1 0
49134 1 1
50135 1 0
52136 1 0
53137 1 0
55138 1 0
56139 1 0
57140 1 0
58141 1 0
61142 1 1
62143 1 0
62144 1 0
63145 1 6
64146 1 0
65147 1 0
65148 1 0
69149 1 1
70150 1 6
71151 1 0
71152 1 0
71153 1 0
72154 1 0
73155 1 0
M END
PDB for NP0005134 (Pneumocandin B0)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 13.385 2.216 -2.824 0.00 0.00 C+0 HETATM 2 C UNK 0 12.403 2.000 -1.663 0.00 0.00 C+0 HETATM 3 C UNK 0 13.142 1.246 -0.564 0.00 0.00 C+0 HETATM 4 C UNK 0 13.662 -0.085 -0.991 0.00 0.00 C+0 HETATM 5 C UNK 0 12.529 1.347 0.776 0.00 0.00 C+0 HETATM 6 C UNK 0 11.088 0.873 0.930 0.00 0.00 C+0 HETATM 7 C UNK 0 10.753 1.104 2.378 0.00 0.00 C+0 HETATM 8 C UNK 0 10.852 -0.469 0.390 0.00 0.00 C+0 HETATM 9 C UNK 0 9.573 -1.155 0.384 0.00 0.00 C+0 HETATM 10 C UNK 0 8.800 -1.710 1.462 0.00 0.00 C+0 HETATM 11 C UNK 0 8.238 -1.019 2.625 0.00 0.00 C+0 HETATM 12 C UNK 0 7.418 -2.017 3.484 0.00 0.00 C+0 HETATM 13 C UNK 0 6.269 -2.604 2.751 0.00 0.00 C+0 HETATM 14 C UNK 0 5.219 -1.566 2.353 0.00 0.00 C+0 HETATM 15 C UNK 0 4.144 -2.242 1.530 0.00 0.00 C+0 HETATM 16 C UNK 0 3.020 -1.356 1.179 0.00 0.00 C+0 HETATM 17 O UNK 0 2.783 -0.365 1.901 0.00 0.00 O+0 HETATM 18 N UNK 0 2.221 -1.610 0.054 0.00 0.00 N+0 HETATM 19 C UNK 0 1.061 -0.830 -0.369 0.00 0.00 C+0 HETATM 20 C UNK 0 0.531 -1.380 -1.633 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.883 -0.988 -1.988 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.971 -1.146 -3.393 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.778 -2.050 -1.394 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.739 -1.875 -0.014 0.00 0.00 O+0 HETATM 25 N UNK 0 -3.141 -1.938 -1.877 0.00 0.00 N+0 HETATM 26 C UNK 0 -4.072 -2.988 -1.513 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.050 -3.107 -2.264 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.858 -3.812 -0.371 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.376 -5.208 -0.389 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.567 -6.076 -1.135 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.160 -5.628 1.070 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.404 -4.454 1.663 0.00 0.00 C+0 HETATM 33 N UNK 0 -4.168 -3.357 0.962 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.875 -2.285 1.472 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.096 -1.320 1.916 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.276 -1.902 1.670 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.347 -2.671 1.002 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.049 -3.997 0.905 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.891 -2.080 -0.278 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.939 -3.003 -0.777 0.00 0.00 C+0 HETATM 41 N UNK 0 -9.605 -2.701 -1.984 0.00 0.00 N+0 HETATM 42 O UNK 0 -9.272 -4.067 -0.165 0.00 0.00 O+0 HETATM 43 N UNK 0 -6.546 -0.504 1.827 0.00 0.00 N+0 HETATM 44 C UNK 0 -5.904 0.680 1.543 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.395 1.298 2.591 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.649 1.440 0.299 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.755 1.373 -0.735 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.446 2.352 -1.695 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.038 1.864 -0.083 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.832 3.115 0.516 0.00 0.00 O+0 HETATM 51 C UNK 0 -9.148 2.051 -1.036 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.190 3.106 -1.923 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.230 3.291 -2.806 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.275 2.412 -2.830 0.00 0.00 C+0 HETATM 55 O UNK 0 -12.358 2.568 -3.722 0.00 0.00 O+0 HETATM 56 C UNK 0 -11.265 1.341 -1.952 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.201 1.166 -1.061 0.00 0.00 C+0 HETATM 58 N UNK 0 -4.357 1.181 -0.303 0.00 0.00 N+0 HETATM 59 C UNK 0 -3.480 2.193 -0.794 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.889 2.071 -1.905 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.181 3.457 -0.073 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.077 4.528 -0.701 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.130 5.666 -1.003 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.733 6.904 -0.849 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.999 5.406 -0.072 0.00 0.00 C+0 HETATM 66 N UNK 0 -1.839 3.937 -0.194 0.00 0.00 N+0 HETATM 67 C UNK 0 -0.656 3.186 -0.383 0.00 0.00 C+0 HETATM 68 O UNK 0 0.077 3.525 -1.378 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.195 2.050 0.463 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.272 2.407 1.940 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.255 1.226 2.846 0.00 0.00 C+0 HETATM 72 O UNK 0 0.566 3.429 2.299 0.00 0.00 O+0 HETATM 73 N UNK 0 1.162 1.688 0.166 0.00 0.00 N+0 HETATM 74 C UNK 0 1.624 0.577 -0.576 0.00 0.00 C+0 HETATM 75 O UNK 0 2.515 0.646 -1.448 0.00 0.00 O+0 HETATM 76 H UNK 0 13.440 1.340 -3.490 0.00 0.00 H+0 HETATM 77 H UNK 0 14.360 2.460 -2.384 0.00 0.00 H+0 HETATM 78 H UNK 0 13.060 3.103 -3.431 0.00 0.00 H+0 HETATM 79 H UNK 0 11.503 1.496 -2.014 0.00 0.00 H+0 HETATM 80 H UNK 0 12.129 3.009 -1.311 0.00 0.00 H+0 HETATM 81 H UNK 0 14.102 1.927 -0.464 0.00 0.00 H+0 HETATM 82 H UNK 0 14.778 0.003 -1.213 0.00 0.00 H+0 HETATM 83 H UNK 0 13.614 -0.877 -0.239 0.00 0.00 H+0 HETATM 84 H UNK 0 13.230 -0.445 -1.957 0.00 0.00 H+0 HETATM 85 H UNK 0 13.146 0.753 1.485 0.00 0.00 H+0 HETATM 86 H UNK 0 12.580 2.422 1.099 0.00 0.00 H+0 HETATM 87 H UNK 0 10.461 1.629 0.357 0.00 0.00 H+0 HETATM 88 H UNK 0 11.092 0.260 2.979 0.00 0.00 H+0 HETATM 89 H UNK 0 11.379 1.982 2.769 0.00 0.00 H+0 HETATM 90 H UNK 0 9.720 1.373 2.575 0.00 0.00 H+0 HETATM 91 H UNK 0 11.622 -1.188 0.886 0.00 0.00 H+0 HETATM 92 H UNK 0 11.301 -0.460 -0.678 0.00 0.00 H+0 HETATM 93 H UNK 0 9.733 -2.035 -0.400 0.00 0.00 H+0 HETATM 94 H UNK 0 8.883 -0.463 -0.278 0.00 0.00 H+0 HETATM 95 H UNK 0 7.875 -2.216 0.954 0.00 0.00 H+0 HETATM 96 H UNK 0 9.376 -2.619 1.905 0.00 0.00 H+0 HETATM 97 H UNK 0 7.651 -0.115 2.434 0.00 0.00 H+0 HETATM 98 H UNK 0 9.062 -0.766 3.340 0.00 0.00 H+0 HETATM 99 H UNK 0 8.096 -2.786 3.851 0.00 0.00 H+0 HETATM 100 H UNK 0 7.067 -1.415 4.335 0.00 0.00 H+0 HETATM 101 H UNK 0 5.758 -3.294 3.509 0.00 0.00 H+0 HETATM 102 H UNK 0 6.560 -3.267 1.933 0.00 0.00 H+0 HETATM 103 H UNK 0 4.839 -1.130 3.289 0.00 0.00 H+0 HETATM 104 H UNK 0 5.719 -0.820 1.705 0.00 0.00 H+0 HETATM 105 H UNK 0 3.753 -3.163 2.043 0.00 0.00 H+0 HETATM 106 H UNK 0 4.659 -2.637 0.604 0.00 0.00 H+0 HETATM 107 H UNK 0 2.486 -2.451 -0.548 0.00 0.00 H+0 HETATM 108 H UNK 0 0.408 -0.771 0.503 0.00 0.00 H+0 HETATM 109 H UNK 0 0.616 -2.507 -1.583 0.00 0.00 H+0 HETATM 110 H UNK 0 1.244 -1.088 -2.460 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.126 0.024 -1.685 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.038 -2.133 -3.603 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.312 -3.016 -1.700 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.023 -0.940 0.166 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.400 -1.123 -2.459 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.696 -3.981 -0.370 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.397 -5.343 -0.726 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.823 -5.514 -1.508 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.540 -6.542 1.163 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.108 -5.769 1.617 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.336 -4.396 2.711 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.380 -4.394 1.220 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.423 -2.303 2.788 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.257 -2.630 1.695 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.516 -4.553 1.551 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.122 -1.948 -1.043 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.357 -1.091 -0.097 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.108 -1.801 -2.079 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.605 -3.364 -2.794 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.517 -0.369 2.326 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.705 2.572 0.555 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.823 0.394 -1.193 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.135 1.937 -2.542 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.298 1.156 0.713 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.503 3.049 1.428 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.357 3.796 -1.898 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.235 4.141 -3.496 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.141 3.116 -3.401 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.083 0.640 -1.959 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.268 0.310 -0.411 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.053 0.198 -0.381 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.441 3.407 0.998 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.835 4.883 -0.002 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.480 4.217 -1.685 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.748 5.588 -2.038 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.361 6.949 -0.092 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.283 5.636 0.995 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.130 5.967 -0.402 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.848 1.160 0.362 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.324 2.848 2.046 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.947 1.375 3.731 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.684 0.347 2.288 0.00 0.00 H+0 HETATM 153 H UNK 0 0.745 0.915 3.191 0.00 0.00 H+0 HETATM 154 H UNK 0 0.582 3.644 3.242 0.00 0.00 H+0 HETATM 155 H UNK 0 1.911 2.345 0.545 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 80 CONECT 3 2 4 5 81 CONECT 4 3 82 83 84 CONECT 5 3 6 85 86 CONECT 6 5 7 8 87 CONECT 7 6 88 89 90 CONECT 8 6 9 91 92 CONECT 9 8 10 93 94 CONECT 10 9 11 95 96 CONECT 11 10 12 97 98 CONECT 12 11 13 99 100 CONECT 13 12 14 101 102 CONECT 14 13 15 103 104 CONECT 15 14 16 105 106 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 107 CONECT 19 18 20 74 108 CONECT 20 19 21 109 110 CONECT 21 20 22 23 111 CONECT 22 21 112 CONECT 23 21 24 25 113 CONECT 24 23 114 CONECT 25 23 26 115 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 116 CONECT 29 28 30 31 117 CONECT 30 29 118 CONECT 31 29 32 119 120 CONECT 32 31 33 121 122 CONECT 33 32 34 28 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 43 123 CONECT 37 36 38 39 124 CONECT 38 37 125 CONECT 39 37 40 126 127 CONECT 40 39 41 42 CONECT 41 40 128 129 CONECT 42 40 CONECT 43 36 44 130 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 58 131 CONECT 47 46 48 49 132 CONECT 48 47 133 CONECT 49 47 50 51 134 CONECT 50 49 135 CONECT 51 49 52 57 CONECT 52 51 53 136 CONECT 53 52 54 137 CONECT 54 53 55 56 CONECT 55 54 138 CONECT 56 54 57 139 CONECT 57 56 51 140 CONECT 58 46 59 141 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 66 142 CONECT 62 61 63 143 144 CONECT 63 62 64 65 145 CONECT 64 63 146 CONECT 65 63 66 147 148 CONECT 66 65 67 61 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 73 149 CONECT 70 69 71 72 150 CONECT 71 70 151 152 153 CONECT 72 70 154 CONECT 73 69 74 155 CONECT 74 73 75 19 CONECT 75 74 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 18 CONECT 108 19 CONECT 109 20 CONECT 110 20 CONECT 111 21 CONECT 112 22 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 32 CONECT 122 32 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 39 CONECT 127 39 CONECT 128 41 CONECT 129 41 CONECT 130 43 CONECT 131 46 CONECT 132 47 CONECT 133 48 CONECT 134 49 CONECT 135 50 CONECT 136 52 CONECT 137 53 CONECT 138 55 CONECT 139 56 CONECT 140 57 CONECT 141 58 CONECT 142 61 CONECT 143 62 CONECT 144 62 CONECT 145 63 CONECT 146 64 CONECT 147 65 CONECT 148 65 CONECT 149 69 CONECT 150 70 CONECT 151 71 CONECT 152 71 CONECT 153 71 CONECT 154 72 CONECT 155 73 MASTER 0 0 0 0 0 0 0 0 155 0 316 0 END SMILES for NP0005134 (Pneumocandin B0)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H] INCHI for NP0005134 (Pneumocandin B0)InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1 3D Structure for NP0005134 (Pneumocandin B0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H80N8O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1065.2290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1064.56414 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10R,12S)-N-[(6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10R,12S)-N-[(6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DQXPFAADCTZLNL-HDLADETGSA-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 | NPA013799 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436187 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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