Showing NP-Card for Acetyl-qinichelin (NP0017012)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:50:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017012 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acetyl-qinichelin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-5-[(2S)-2-{[(2R)-2-{[(2S)-5-amino-2-{[(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxypentylidene]amino}-1,3-dihydroxypropylidene]amino}-N,3-dihydroxypropanamido]-N-[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-2-[(1-hydroxyethylidene)amino]pentanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Acetyl-qinichelin is found in Streptomyces sp. MBT77. Based on a literature review very few articles have been published on (2S)-5-[(2S)-2-{[(2R)-2-{[(2S)-5-amino-2-{[(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxypentylidene]amino}-1,3-dihydroxypropylidene]amino}-N,3-dihydroxypropanamido]-N-[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-2-[(1-hydroxyethylidene)amino]pentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0017012 (Acetyl-qinichelin)
Mrv1652307042107243D
108109 0 0 0 0 999 V2000
-2.9094 -7.4516 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -6.5332 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 -6.8280 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 -5.2582 -0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 -4.3403 0.3873 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8983 -3.0807 0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2063 -2.4125 -0.3153 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4906 -1.1370 0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4071 -0.2079 0.7747 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 0.0560 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -0.5358 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 1.0583 1.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7952 2.3867 1.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6534 2.8561 -0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8538 1.2918 0.6141 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 1.3850 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8180 1.2404 2.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3467 1.6366 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4929 1.8042 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7641 2.0608 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8813 2.1592 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7405 1.9956 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8554 2.0915 1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4516 1.7336 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3996 1.5839 3.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7384 -0.5206 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 0.7159 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -1.1367 -1.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 -0.3308 -2.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1306 -1.1275 -4.0438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4203 -0.4403 -5.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 0.0072 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -0.8600 -1.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 1.3176 -2.5765 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 1.7103 -2.2124 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6955 2.6513 -3.1711 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0179 3.8600 -3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 2.1841 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 1.5056 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 3.3059 -0.3993 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 4.1044 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 3.5600 1.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1054 2.8919 1.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3251 3.4963 1.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6517 3.0207 1.5685 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6932 3.8094 0.8302 N 0 0 1 0 0 0 0 0 0 0 0 0
7.9514 1.5929 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9068 1.3117 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 0.4900 2.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 -0.8309 1.6865 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9850 -1.7449 2.8604 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7703 -2.9626 2.4239 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7329 -3.1994 0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4343 -2.8435 0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7614 -3.6395 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9357 -1.5666 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8719 -1.1150 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0434 -4.8047 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6166 -2.4330 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 -3.3572 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 -2.1720 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 -3.0770 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 -1.5140 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0158 0.3725 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6232 0.7879 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4078 3.1102 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 2.3004 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8083 2.6380 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8632 1.3810 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6409 1.7317 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8893 2.1961 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8614 2.3638 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7136 1.9632 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7453 1.4058 3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -2.1066 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 0.6274 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -1.3648 -4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 -2.0840 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -0.1878 -5.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 2.0261 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 0.7751 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 2.8631 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 2.1425 -4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 3.8317 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 5.0736 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 4.6493 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 3.1859 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 1.7933 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0332 3.0422 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3184 3.3819 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2222 4.6172 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7749 3.3476 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6044 3.3471 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3611 3.9892 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 0.5747 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8050 -0.7400 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4612 -1.1932 3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9904 -2.0695 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4385 -3.8950 2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4946 -2.5117 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0298 -4.2264 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 2 0 0 0 0
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34 35 1 0 0 0 0
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24 18 1 0 0 0 0
56 50 1 0 0 0 0
1 58 1 0 0 0 0
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12 70 1 1 0 0 0
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19 75 1 0 0 0 0
20 76 1 0 0 0 0
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29 81 1 6 0 0 0
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31 84 1 0 0 0 0
34 85 1 0 0 0 0
35 86 1 1 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
37 89 1 0 0 0 0
41 90 1 0 0 0 0
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44 95 1 0 0 0 0
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45 97 1 1 0 0 0
46 98 1 0 0 0 0
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49100 1 0 0 0 0
50101 1 6 0 0 0
51102 1 0 0 0 0
51103 1 0 0 0 0
52104 1 0 0 0 0
52105 1 0 0 0 0
53106 1 0 0 0 0
53107 1 0 0 0 0
55108 1 0 0 0 0
M END
3D MOL for NP0017012 (Acetyl-qinichelin)
RDKit 3D
108109 0 0 0 0 0 0 0 0999 V2000
-2.9094 -7.4516 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -6.5332 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 -6.8280 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 -5.2582 -0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 -4.3403 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8983 -3.0807 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 -2.4125 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 -1.1370 0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4071 -0.2079 0.7747 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 0.0560 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -0.5358 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 1.0583 1.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7952 2.3867 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 2.8561 -0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8538 1.2918 0.6141 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 1.3850 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8180 1.2404 2.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3467 1.6366 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4929 1.8042 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7641 2.0608 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8813 2.1592 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7405 1.9956 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8554 2.0915 1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4516 1.7336 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3996 1.5839 3.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7384 -0.5206 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 0.7159 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -1.1367 -1.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 -0.3308 -2.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1306 -1.1275 -4.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -0.4403 -5.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 0.0072 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -0.8600 -1.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 1.3176 -2.5765 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 1.7103 -2.2124 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6955 2.6513 -3.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 3.8600 -3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 2.1841 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 1.5056 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 3.3059 -0.3993 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 4.1044 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 3.5600 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1054 2.8919 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3251 3.4963 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6517 3.0207 1.5685 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6932 3.8094 0.8302 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9514 1.5929 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9068 1.3117 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 0.4900 2.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 -0.8309 1.6865 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9850 -1.7449 2.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7703 -2.9626 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7329 -3.1994 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4343 -2.8435 0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7614 -3.6395 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9357 -1.5666 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9565 3.1859 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 1.7933 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0332 3.0422 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3184 3.3819 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2222 4.6172 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7749 3.3476 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6044 3.3471 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3611 3.9892 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 0.5747 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8050 -0.7400 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9904 -2.0695 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4946 -2.5117 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0298 -4.2264 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1931 -3.6046 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 24 2 0
24 25 1 0
8 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 2 0
24 18 1 0
56 50 1 0
1 58 1 0
1 59 1 0
1 60 1 0
4 61 1 0
5 62 1 0
5 63 1 0
6 64 1 0
6 65 1 0
7 66 1 0
7 67 1 0
8 68 1 1
9 69 1 0
12 70 1 1
13 71 1 0
13 72 1 0
14 73 1 0
15 74 1 0
19 75 1 0
20 76 1 0
21 77 1 0
23 78 1 0
25 79 1 0
28 80 1 0
29 81 1 6
30 82 1 0
30 83 1 0
31 84 1 0
34 85 1 0
35 86 1 1
36 87 1 0
36 88 1 0
37 89 1 0
41 90 1 0
42 91 1 0
42 92 1 0
43 93 1 0
43 94 1 0
44 95 1 0
44 96 1 0
45 97 1 1
46 98 1 0
46 99 1 0
49100 1 0
50101 1 6
51102 1 0
51103 1 0
52104 1 0
52105 1 0
53106 1 0
53107 1 0
55108 1 0
M END
3D SDF for NP0017012 (Acetyl-qinichelin)
Mrv1652307042107243D
108109 0 0 0 0 999 V2000
-2.9094 -7.4516 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -6.5332 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 -6.8280 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 -5.2582 -0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 -4.3403 0.3873 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8983 -3.0807 0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2063 -2.4125 -0.3153 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4906 -1.1370 0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4071 -0.2079 0.7747 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 0.0560 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -0.5358 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 1.0583 1.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7952 2.3867 1.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6534 2.8561 -0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8538 1.2918 0.6141 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 1.3850 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8180 1.2404 2.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3467 1.6366 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4929 1.8042 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7641 2.0608 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8813 2.1592 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7405 1.9956 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8554 2.0915 1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4516 1.7336 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3996 1.5839 3.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7384 -0.5206 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 0.7159 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -1.1367 -1.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 -0.3308 -2.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1306 -1.1275 -4.0438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4203 -0.4403 -5.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 0.0072 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -0.8600 -1.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 1.3176 -2.5765 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 1.7103 -2.2124 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6955 2.6513 -3.1711 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0179 3.8600 -3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 2.1841 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 1.5056 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 3.3059 -0.3993 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 4.1044 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 3.5600 1.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1054 2.8919 1.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3251 3.4963 1.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6517 3.0207 1.5685 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6932 3.8094 0.8302 N 0 0 1 0 0 0 0 0 0 0 0 0
7.9514 1.5929 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9068 1.3117 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 0.4900 2.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 -0.8309 1.6865 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9850 -1.7449 2.8604 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7703 -2.9626 2.4239 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7329 -3.1994 0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4343 -2.8435 0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7614 -3.6395 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9357 -1.5666 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8719 -1.1150 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 -6.9396 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0588 -7.8134 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 -8.3330 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5519 -4.9809 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0434 -4.8047 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3674 -4.1394 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6166 -2.4330 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 -3.3572 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 -2.1720 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 -3.0770 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 -1.5140 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0158 0.3725 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6232 0.7879 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4078 3.1102 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 2.3004 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8083 2.6380 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8632 1.3810 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6409 1.7317 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8893 2.1961 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8614 2.3638 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7136 1.9632 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7453 1.4058 3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -2.1066 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 0.6274 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -1.3648 -4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 -2.0840 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -0.1878 -5.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 2.0261 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 0.7751 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 2.8631 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 2.1425 -4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 3.8317 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 5.0736 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 4.6493 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 3.1859 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 1.7933 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0332 3.0422 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3184 3.3819 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2222 4.6172 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7749 3.3476 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6044 3.3471 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3611 3.9892 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 0.5747 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8050 -0.7400 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4612 -1.1932 3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9904 -2.0695 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8402 -2.7416 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4385 -3.8950 2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4946 -2.5117 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0298 -4.2264 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1931 -3.6046 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
8 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 2 0 0 0 0
32 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
35 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
47 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 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
24 18 1 0 0 0 0
56 50 1 0 0 0 0
1 58 1 0 0 0 0
1 59 1 0 0 0 0
1 60 1 0 0 0 0
4 61 1 0 0 0 0
5 62 1 0 0 0 0
5 63 1 0 0 0 0
6 64 1 0 0 0 0
6 65 1 0 0 0 0
7 66 1 0 0 0 0
7 67 1 0 0 0 0
8 68 1 1 0 0 0
9 69 1 0 0 0 0
12 70 1 1 0 0 0
13 71 1 0 0 0 0
13 72 1 0 0 0 0
14 73 1 0 0 0 0
15 74 1 0 0 0 0
19 75 1 0 0 0 0
20 76 1 0 0 0 0
21 77 1 0 0 0 0
23 78 1 0 0 0 0
25 79 1 0 0 0 0
28 80 1 0 0 0 0
29 81 1 6 0 0 0
30 82 1 0 0 0 0
30 83 1 0 0 0 0
31 84 1 0 0 0 0
34 85 1 0 0 0 0
35 86 1 1 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
37 89 1 0 0 0 0
41 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
44 95 1 0 0 0 0
44 96 1 0 0 0 0
45 97 1 1 0 0 0
46 98 1 0 0 0 0
46 99 1 0 0 0 0
49100 1 0 0 0 0
50101 1 6 0 0 0
51102 1 0 0 0 0
51103 1 0 0 0 0
52104 1 0 0 0 0
52105 1 0 0 0 0
53106 1 0 0 0 0
53107 1 0 0 0 0
55108 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017012
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C33H51N9O15/c1-17(46)35-11-3-8-20(36-30(52)22(14-43)38-27(49)18-6-2-10-25(47)26(18)48)29(51)39-23(15-44)31(53)40-24(16-45)33(55)42(57)12-4-7-19(34)28(50)37-21-9-5-13-41(56)32(21)54/h2,6,10,19-24,43-45,47-48,56-57H,3-5,7-9,11-16,34H2,1H3,(H,35,46)(H,36,52)(H,37,50)(H,38,49)(H,39,51)(H,40,53)/t19-,20-,21-,22+,23+,24-/m0/s1
> <INCHI_KEY>
MRKAXCKZNNHNNP-NOGMDXJMSA-N
> <FORMULA>
C33H51N9O15
> <MOLECULAR_WEIGHT>
813.819
> <EXACT_MASS>
813.350461978
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
80.82253566380605
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-{[(1S)-1-{[(4S)-4-amino-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl](hydroxy)carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]-2-[(2R)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanamido]-5-acetamidopentanamide
> <ALOGPS_LOGP>
-1.80
> <JCHEM_LOGP>
-7.291327180593411
> <ALOGPS_LOGS>
-2.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.358916787990786
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.514851111161648
> <JCHEM_PKA_STRONGEST_BASIC>
7.982507765939484
> <JCHEM_POLAR_SURFACE_AREA>
382.84999999999997
> <JCHEM_REFRACTIVITY>
193.59820000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-1-{[(1S)-1-{[(4S)-4-amino-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl](hydroxy)carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]-2-[(2R)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanamido]-5-acetamidopentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017012 (Acetyl-qinichelin)
RDKit 3D
108109 0 0 0 0 0 0 0 0999 V2000
-2.9094 -7.4516 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -6.5332 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 -6.8280 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 -5.2582 -0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 -4.3403 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8983 -3.0807 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 -2.4125 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 -1.1370 0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4071 -0.2079 0.7747 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 0.0560 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -0.5358 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 1.0583 1.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7952 2.3867 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 2.8561 -0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8538 1.2918 0.6141 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 1.3850 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8180 1.2404 2.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3467 1.6366 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4929 1.8042 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7641 2.0608 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8813 2.1592 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7405 1.9956 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8554 2.0915 1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4516 1.7336 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3996 1.5839 3.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7384 -0.5206 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 0.7159 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -1.1367 -1.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 -0.3308 -2.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1306 -1.1275 -4.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -0.4403 -5.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 0.0072 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -0.8600 -1.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 1.3176 -2.5765 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 1.7103 -2.2124 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6955 2.6513 -3.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 3.8600 -3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 2.1841 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 1.5056 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 3.3059 -0.3993 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 4.1044 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 3.5600 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1054 2.8919 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3251 3.4963 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6517 3.0207 1.5685 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6932 3.8094 0.8302 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9514 1.5929 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9068 1.3117 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 0.4900 2.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 -0.8309 1.6865 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9850 -1.7449 2.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7703 -2.9626 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7329 -3.1994 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4343 -2.8435 0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7614 -3.6395 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9357 -1.5666 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8719 -1.1150 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 -6.9396 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0588 -7.8134 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 -8.3330 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5519 -4.9809 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0434 -4.8047 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3674 -4.1394 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6166 -2.4330 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 -3.3572 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 -2.1720 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 -3.0770 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 -1.5140 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0158 0.3725 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6232 0.7879 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4078 3.1102 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 2.3004 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8083 2.6380 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8632 1.3810 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6409 1.7317 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8893 2.1961 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8614 2.3638 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7136 1.9632 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7453 1.4058 3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -2.1066 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 0.6274 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -1.3648 -4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 -2.0840 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -0.1878 -5.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 2.0261 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 0.7751 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 2.8631 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 2.1425 -4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 3.8317 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 5.0736 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 4.6493 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 3.1859 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 1.7933 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0332 3.0422 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3184 3.3819 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2222 4.6172 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7749 3.3476 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6044 3.3471 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3611 3.9892 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 0.5747 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8050 -0.7400 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4612 -1.1932 3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9904 -2.0695 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8402 -2.7416 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4385 -3.8950 2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4946 -2.5117 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0298 -4.2264 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1931 -3.6046 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
8 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 2 0
24 18 1 0
56 50 1 0
1 58 1 0
1 59 1 0
1 60 1 0
4 61 1 0
5 62 1 0
5 63 1 0
6 64 1 0
6 65 1 0
7 66 1 0
7 67 1 0
8 68 1 1
9 69 1 0
12 70 1 1
13 71 1 0
13 72 1 0
14 73 1 0
15 74 1 0
19 75 1 0
20 76 1 0
21 77 1 0
23 78 1 0
25 79 1 0
28 80 1 0
29 81 1 6
30 82 1 0
30 83 1 0
31 84 1 0
34 85 1 0
35 86 1 1
36 87 1 0
36 88 1 0
37 89 1 0
41 90 1 0
42 91 1 0
42 92 1 0
43 93 1 0
43 94 1 0
44 95 1 0
44 96 1 0
45 97 1 1
46 98 1 0
46 99 1 0
49100 1 0
50101 1 6
51102 1 0
51103 1 0
52104 1 0
52105 1 0
53106 1 0
53107 1 0
55108 1 0
M END
PDB for NP0017012 (Acetyl-qinichelin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.909 -7.452 -1.103 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.939 -6.533 -0.615 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.179 -6.828 -0.612 0.00 0.00 O+0 HETATM 4 N UNK 0 -3.576 -5.258 -0.116 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.587 -4.340 0.387 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.898 -3.081 0.841 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.206 -2.413 -0.315 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.491 -1.137 0.174 0.00 0.00 C+0 HETATM 9 N UNK 0 -3.407 -0.208 0.775 0.00 0.00 N+0 HETATM 10 C UNK 0 -4.741 0.056 0.451 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.318 -0.536 -0.483 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.561 1.058 1.190 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.795 2.387 1.129 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.653 2.856 -0.157 0.00 0.00 O+0 HETATM 15 N UNK 0 -6.854 1.292 0.614 0.00 0.00 N+0 HETATM 16 C UNK 0 -7.999 1.385 1.420 0.00 0.00 C+0 HETATM 17 O UNK 0 -7.818 1.240 2.679 0.00 0.00 O+0 HETATM 18 C UNK 0 -9.347 1.637 0.906 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.493 1.804 -0.487 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.764 2.061 -0.975 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.881 2.159 -0.185 0.00 0.00 C+0 HETATM 22 C UNK 0 -11.741 1.996 1.168 0.00 0.00 C+0 HETATM 23 O UNK 0 -12.855 2.091 1.973 0.00 0.00 O+0 HETATM 24 C UNK 0 -10.452 1.734 1.686 0.00 0.00 C+0 HETATM 25 O UNK 0 -10.400 1.584 3.038 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.738 -0.521 -0.927 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.998 0.716 -1.246 0.00 0.00 O+0 HETATM 28 N UNK 0 -0.731 -1.137 -1.707 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.139 -0.331 -2.754 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.131 -1.127 -4.044 0.00 0.00 C+0 HETATM 31 O UNK 0 0.420 -0.440 -5.112 0.00 0.00 O+0 HETATM 32 C UNK 0 1.265 0.007 -2.331 0.00 0.00 C+0 HETATM 33 O UNK 0 1.968 -0.860 -1.783 0.00 0.00 O+0 HETATM 34 N UNK 0 1.736 1.318 -2.576 0.00 0.00 N+0 HETATM 35 C UNK 0 3.071 1.710 -2.212 0.00 0.00 C+0 HETATM 36 C UNK 0 3.696 2.651 -3.171 0.00 0.00 C+0 HETATM 37 O UNK 0 3.018 3.860 -3.321 0.00 0.00 O+0 HETATM 38 C UNK 0 3.091 2.184 -0.807 0.00 0.00 C+0 HETATM 39 O UNK 0 2.395 1.506 0.062 0.00 0.00 O+0 HETATM 40 N UNK 0 3.812 3.306 -0.399 0.00 0.00 N+0 HETATM 41 O UNK 0 4.471 4.104 -1.219 0.00 0.00 O+0 HETATM 42 C UNK 0 3.868 3.560 1.050 0.00 0.00 C+0 HETATM 43 C UNK 0 5.105 2.892 1.664 0.00 0.00 C+0 HETATM 44 C UNK 0 6.325 3.496 1.066 0.00 0.00 C+0 HETATM 45 C UNK 0 7.652 3.021 1.569 0.00 0.00 C+0 HETATM 46 N UNK 0 8.693 3.809 0.830 0.00 0.00 N+0 HETATM 47 C UNK 0 7.951 1.593 1.391 0.00 0.00 C+0 HETATM 48 O UNK 0 8.907 1.312 0.570 0.00 0.00 O+0 HETATM 49 N UNK 0 7.327 0.490 2.009 0.00 0.00 N+0 HETATM 50 C UNK 0 7.811 -0.831 1.687 0.00 0.00 C+0 HETATM 51 C UNK 0 7.985 -1.745 2.860 0.00 0.00 C+0 HETATM 52 C UNK 0 8.770 -2.963 2.424 0.00 0.00 C+0 HETATM 53 C UNK 0 8.733 -3.199 0.938 0.00 0.00 C+0 HETATM 54 N UNK 0 7.434 -2.844 0.345 0.00 0.00 N+0 HETATM 55 O UNK 0 6.761 -3.640 -0.480 0.00 0.00 O+0 HETATM 56 C UNK 0 6.936 -1.567 0.718 0.00 0.00 C+0 HETATM 57 O UNK 0 5.872 -1.115 0.275 0.00 0.00 O+0 HETATM 58 H UNK 0 -1.918 -6.940 -1.111 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.059 -7.813 -2.136 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.894 -8.333 -0.410 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.552 -4.981 -0.111 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.043 -4.805 1.298 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.367 -4.139 -0.364 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.617 -2.433 1.347 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.091 -3.357 1.568 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.931 -2.172 -1.093 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.444 -3.077 -0.780 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.791 -1.514 0.951 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.016 0.373 1.592 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.623 0.788 2.273 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.408 3.110 1.743 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.810 2.300 1.621 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.808 2.638 -0.581 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.863 1.381 -0.436 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.641 1.732 -1.133 0.00 0.00 H+0 HETATM 76 H UNK 0 -10.889 2.196 -2.051 0.00 0.00 H+0 HETATM 77 H UNK 0 -12.861 2.364 -0.642 0.00 0.00 H+0 HETATM 78 H UNK 0 -12.714 1.963 2.980 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.745 1.406 3.713 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.405 -2.107 -1.574 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.688 0.627 -2.900 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.197 -1.365 -4.327 0.00 0.00 H+0 HETATM 83 H UNK 0 0.386 -2.084 -3.899 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.266 -0.188 -5.783 0.00 0.00 H+0 HETATM 85 H UNK 0 1.122 2.026 -3.027 0.00 0.00 H+0 HETATM 86 H UNK 0 3.743 0.775 -2.174 0.00 0.00 H+0 HETATM 87 H UNK 0 4.766 2.863 -3.024 0.00 0.00 H+0 HETATM 88 H UNK 0 3.609 2.143 -4.194 0.00 0.00 H+0 HETATM 89 H UNK 0 2.181 3.832 -2.764 0.00 0.00 H+0 HETATM 90 H UNK 0 4.337 5.074 -1.090 0.00 0.00 H+0 HETATM 91 H UNK 0 3.954 4.649 1.168 0.00 0.00 H+0 HETATM 92 H UNK 0 2.957 3.186 1.503 0.00 0.00 H+0 HETATM 93 H UNK 0 5.000 1.793 1.474 0.00 0.00 H+0 HETATM 94 H UNK 0 5.033 3.042 2.753 0.00 0.00 H+0 HETATM 95 H UNK 0 6.318 3.382 -0.065 0.00 0.00 H+0 HETATM 96 H UNK 0 6.222 4.617 1.188 0.00 0.00 H+0 HETATM 97 H UNK 0 7.775 3.348 2.629 0.00 0.00 H+0 HETATM 98 H UNK 0 9.604 3.347 0.898 0.00 0.00 H+0 HETATM 99 H UNK 0 8.361 3.989 -0.127 0.00 0.00 H+0 HETATM 100 H UNK 0 6.545 0.575 2.694 0.00 0.00 H+0 HETATM 101 H UNK 0 8.805 -0.740 1.155 0.00 0.00 H+0 HETATM 102 H UNK 0 8.461 -1.193 3.697 0.00 0.00 H+0 HETATM 103 H UNK 0 6.990 -2.070 3.264 0.00 0.00 H+0 HETATM 104 H UNK 0 9.840 -2.742 2.721 0.00 0.00 H+0 HETATM 105 H UNK 0 8.438 -3.895 2.925 0.00 0.00 H+0 HETATM 106 H UNK 0 9.495 -2.512 0.465 0.00 0.00 H+0 HETATM 107 H UNK 0 9.030 -4.226 0.672 0.00 0.00 H+0 HETATM 108 H UNK 0 7.193 -3.605 -1.389 0.00 0.00 H+0 CONECT 1 2 58 59 60 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 61 CONECT 5 4 6 62 63 CONECT 6 5 7 64 65 CONECT 7 6 8 66 67 CONECT 8 7 9 26 68 CONECT 9 8 10 69 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 15 70 CONECT 13 12 14 71 72 CONECT 14 13 73 CONECT 15 12 16 74 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 24 CONECT 19 18 20 75 CONECT 20 19 21 76 CONECT 21 20 22 77 CONECT 22 21 23 24 CONECT 23 22 78 CONECT 24 22 25 18 CONECT 25 24 79 CONECT 26 8 27 28 CONECT 27 26 CONECT 28 26 29 80 CONECT 29 28 30 32 81 CONECT 30 29 31 82 83 CONECT 31 30 84 CONECT 32 29 33 34 CONECT 33 32 CONECT 34 32 35 85 CONECT 35 34 36 38 86 CONECT 36 35 37 87 88 CONECT 37 36 89 CONECT 38 35 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 90 CONECT 42 40 43 91 92 CONECT 43 42 44 93 94 CONECT 44 43 45 95 96 CONECT 45 44 46 47 97 CONECT 46 45 98 99 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 100 CONECT 50 49 51 56 101 CONECT 51 50 52 102 103 CONECT 52 51 53 104 105 CONECT 53 52 54 106 107 CONECT 54 53 55 56 CONECT 55 54 108 CONECT 56 54 57 50 CONECT 57 56 CONECT 58 1 CONECT 59 1 CONECT 60 1 CONECT 61 4 CONECT 62 5 CONECT 63 5 CONECT 64 6 CONECT 65 6 CONECT 66 7 CONECT 67 7 CONECT 68 8 CONECT 69 9 CONECT 70 12 CONECT 71 13 CONECT 72 13 CONECT 73 14 CONECT 74 15 CONECT 75 19 CONECT 76 20 CONECT 77 21 CONECT 78 23 CONECT 79 25 CONECT 80 28 CONECT 81 29 CONECT 82 30 CONECT 83 30 CONECT 84 31 CONECT 85 34 CONECT 86 35 CONECT 87 36 CONECT 88 36 CONECT 89 37 CONECT 90 41 CONECT 91 42 CONECT 92 42 CONECT 93 43 CONECT 94 43 CONECT 95 44 CONECT 96 44 CONECT 97 45 CONECT 98 46 CONECT 99 46 CONECT 100 49 CONECT 101 50 CONECT 102 51 CONECT 103 51 CONECT 104 52 CONECT 105 52 CONECT 106 53 CONECT 107 53 CONECT 108 55 MASTER 0 0 0 0 0 0 0 0 108 0 218 0 END SMILES for NP0017012 (Acetyl-qinichelin)[H]ON(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0017012 (Acetyl-qinichelin)InChI=1S/C33H51N9O15/c1-17(46)35-11-3-8-20(36-30(52)22(14-43)38-27(49)18-6-2-10-25(47)26(18)48)29(51)39-23(15-44)31(53)40-24(16-45)33(55)42(57)12-4-7-19(34)28(50)37-21-9-5-13-41(56)32(21)54/h2,6,10,19-24,43-45,47-48,56-57H,3-5,7-9,11-16,34H2,1H3,(H,35,46)(H,36,52)(H,37,50)(H,38,49)(H,39,51)(H,40,53)/t19-,20-,21-,22+,23+,24-/m0/s1 3D Structure for NP0017012 (Acetyl-qinichelin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C33H51N9O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 813.8190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 813.35046 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1R)-1-{[(1S)-1-{[(4S)-4-amino-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl](hydroxy)carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]-2-[(2R)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanamido]-5-acetamidopentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1R)-1-{[(1S)-1-{[(4S)-4-amino-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl](hydroxy)carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]-2-[(2R)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanamido]-5-acetamidopentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)N[C@@H](CCCN(O)C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CO)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@H]1CCCN(O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C33H51N9O15/c1-17(46)35-19(28(50)37-21-9-5-13-41(56)32(21)54)8-4-12-42(57)33(55)24(16-45)40-31(53)23(15-44)39-29(51)20(7-3-11-34)36-30(52)22(14-43)38-27(49)18-6-2-10-25(47)26(18)48/h2,6,10,19-24,43-45,47-48,56-57H,3-5,7-9,11-16,34H2,1H3,(H,35,46)(H,36,52)(H,37,50)(H,38,49)(H,39,51)(H,40,53)/t19-,20-,21-,22+,23+,24-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MRKAXCKZNNHNNP-NOGMDXJMSA-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 peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic 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 | NPA028372 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
