Showing NP-Card for Quinomycin A (NP0003805)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:57:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003805 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quinomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quinomycin A is found in bacterium. Quinomycin A was first documented in 1975 (PMID: 1150534). Based on a literature review very few articles have been published on N-[(4S,7R,11S,17S,20R,24S)-6,19-dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]Nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003805 (Quinomycin A)
Mrv1652307012117483D
141146 0 0 0 0 999 V2000
0.8449 -1.2165 -4.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 -1.5099 -2.6275 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 -1.0448 -1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3288 0.6895 -1.0970 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 1.6137 0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2251 2.7848 -0.5676 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7074 3.7909 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 4.7747 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 3.9363 -1.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 3.9124 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1022 4.1422 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1687 5.5421 0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9300 5.9940 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 6.5002 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 3.1066 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 3.4617 2.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 1.8682 0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 1.2520 -0.1823 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9241 -0.2073 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3337 -0.2598 0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2529 -0.9163 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7877 -1.4407 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6845 -0.9818 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2430 -0.4415 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5636 -0.5038 1.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3706 -1.1189 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7324 -1.1757 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5725 -1.7972 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0619 -2.3542 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7131 -2.2974 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8508 -1.6715 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5174 -1.5945 -0.8819 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 -0.6330 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 0.1551 2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 -1.7884 1.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 -2.9147 0.6509 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3144 -3.9376 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 -3.5844 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -4.7694 1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 -3.0362 0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -3.9685 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 -1.6605 0.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0003 -1.3735 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -0.9288 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -1.4737 1.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 -0.2479 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 -2.6946 1.8692 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6989 -3.1261 3.0954 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3656 -4.3933 3.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 -2.1101 4.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 -2.4353 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 -2.8438 3.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 -1.8010 1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8918 -1.7374 -0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5004 -0.4941 -0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.2869 -1.4104 -2.6677 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8742 -1.3174 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2299 -1.4553 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0309 -1.1119 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6676 -0.9664 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0928 -1.0703 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7735 -0.9337 -0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 0.7529 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 0.6796 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 1.9606 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0470 3.9285 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6402 4.4493 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 4.1263 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 5.4478 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 6.3774 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 6.8979 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 5.2429 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 7.3350 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 6.8735 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 5.9963 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 1.7751 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 1.2879 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -0.8253 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 0.1836 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6219 0.0599 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0651 -0.7091 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6289 -1.8268 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7784 -2.8371 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3265 -2.7321 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 -1.8429 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 -2.7103 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 -4.0244 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 -4.8883 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 -3.6497 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 -3.4627 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 -4.7026 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -4.5567 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -1.1770 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 -0.4234 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 0.1809 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 0.5544 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -3.5710 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 -3.4601 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -5.2239 3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -4.7767 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -4.1932 4.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -1.4992 3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 -2.6244 5.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 -1.4296 4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 -1.9881 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 -2.5718 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 -0.4644 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4089 -0.5808 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4573 -1.3351 -3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8583 -1.6499 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8940 -1.4659 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5080 -1.0376 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0255 -0.7760 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 2.8619 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 1.3128 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 3.2725 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 1.7582 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 3.3046 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 3.3964 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 3.9942 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 4.9970 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
11 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
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20 21 1 0 0 0 0
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28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
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19 33 1 0 0 0 0
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33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
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 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
55 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
42 3 1 0 0 0 0
68 59 1 0 0 0 0
76 6 1 0 0 0 0
32 23 1 0 0 0 0
67 62 1 0 0 0 0
31 26 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
3 81 1 6 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 6 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 6 0 0 0
12 89 1 1 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 6 0 0 0
20 99 1 0 0 0 0
24100 1 0 0 0 0
27101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
30104 1 0 0 0 0
35105 1 0 0 0 0
36106 1 6 0 0 0
37107 1 0 0 0 0
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37109 1 0 0 0 0
41110 1 0 0 0 0
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41112 1 0 0 0 0
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49120 1 0 0 0 0
49121 1 0 0 0 0
50122 1 0 0 0 0
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50124 1 0 0 0 0
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63130 1 0 0 0 0
64131 1 0 0 0 0
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66133 1 0 0 0 0
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77139 1 0 0 0 0
77140 1 0 0 0 0
77141 1 0 0 0 0
M END
3D MOL for NP0003805 (Quinomycin A)
RDKit 3D
141146 0 0 0 0 0 0 0 0999 V2000
0.8449 -1.2165 -4.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 -1.5099 -2.6275 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 -1.0448 -1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3288 0.6895 -1.0970 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 1.6137 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2251 2.7848 -0.5676 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7074 3.7909 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 4.7747 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 3.9363 -1.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 3.9124 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1022 4.1422 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1687 5.5421 0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9300 5.9940 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 6.5002 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 3.1066 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 3.4617 2.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 1.8682 0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 1.2520 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -0.2073 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3337 -0.2598 0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2529 -0.9163 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7877 -1.4407 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6845 -0.9818 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2430 -0.4415 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5636 -0.5038 1.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3706 -1.1189 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7324 -1.1757 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5725 -1.7972 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0619 -2.3542 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7131 -2.2974 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8508 -1.6715 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5174 -1.5945 -0.8819 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 -0.6330 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 0.1551 2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 -1.7884 1.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 -2.9147 0.6509 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3144 -3.9376 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 -3.5844 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -4.7694 1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 -3.0362 0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -3.9685 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 -1.6605 0.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0003 -1.3735 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -0.9288 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -1.4737 1.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 -0.2479 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 -2.6946 1.8692 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6989 -3.1261 3.0954 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3656 -4.3933 3.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 -2.1101 4.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 -2.4353 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 -2.8438 3.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 -1.8010 1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8918 -1.7374 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 -0.4941 -0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9727 -0.6529 -0.6438 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7156 -0.8701 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1635 -0.9406 -2.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1569 -1.0222 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9532 -1.2659 -2.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2869 -1.4104 -2.6677 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8742 -1.3174 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2299 -1.4553 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8272 -1.3592 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6676 -0.9664 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2658 0.7529 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 0.6796 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 1.9606 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4875 2.2565 -0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8811 2.6763 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 3.3233 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 4.4184 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 3.3212 0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 3.9285 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -0.1688 -4.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 -1.7427 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -1.6892 -5.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 -1.5670 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 1.8543 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 0.9651 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 2.2715 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 2.9035 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 4.5222 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 4.4493 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 4.1263 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 5.4478 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 6.3774 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 6.8979 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 5.2429 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 7.3350 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 6.8735 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 5.9963 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 1.7751 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 1.2879 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -0.8253 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 0.1836 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6219 0.0599 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0651 -0.7091 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6289 -1.8268 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7784 -2.8371 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3265 -2.7321 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 -1.8429 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 -2.7103 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 -4.0244 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 -4.8883 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 -3.6497 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 -3.4627 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 -4.7026 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -4.5567 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -1.1770 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 -0.4234 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 0.1809 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 0.5544 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -3.5710 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 -3.4601 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -5.2239 3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -4.7767 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -4.1932 4.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -1.4992 3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 -2.6244 5.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 -1.4296 4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 -1.9881 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 -2.5718 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 -0.4644 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4089 -0.5808 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4573 -1.3351 -3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8583 -1.6499 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8940 -1.4659 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5080 -1.0376 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0255 -0.7760 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 2.8619 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 1.3128 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 3.2725 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 1.7582 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 3.3046 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 3.3964 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 3.9942 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 4.9970 1.1757 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
11 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
19 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
36 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 2 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
47 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
55 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
42 3 1 0
68 59 1 0
76 6 1 0
32 23 1 0
67 62 1 0
31 26 1 0
1 78 1 0
1 79 1 0
1 80 1 0
3 81 1 6
5 82 1 0
5 83 1 0
6 84 1 6
10 85 1 0
10 86 1 0
10 87 1 0
11 88 1 6
12 89 1 1
13 90 1 0
13 91 1 0
13 92 1 0
14 93 1 0
14 94 1 0
14 95 1 0
18 96 1 0
18 97 1 0
19 98 1 6
20 99 1 0
24100 1 0
27101 1 0
28102 1 0
29103 1 0
30104 1 0
35105 1 0
36106 1 6
37107 1 0
37108 1 0
37109 1 0
41110 1 0
41111 1 0
41112 1 0
42113 1 1
46114 1 0
46115 1 0
46116 1 0
47117 1 6
48118 1 6
49119 1 0
49120 1 0
49121 1 0
50122 1 0
50123 1 0
50124 1 0
54125 1 0
54126 1 0
55127 1 6
56128 1 0
60129 1 0
63130 1 0
64131 1 0
65132 1 0
66133 1 0
71134 1 0
72135 1 6
73136 1 0
73137 1 0
73138 1 0
77139 1 0
77140 1 0
77141 1 0
M END
3D SDF for NP0003805 (Quinomycin A)
Mrv1652307012117483D
141146 0 0 0 0 999 V2000
0.8449 -1.2165 -4.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 -1.5099 -2.6275 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 -1.0448 -1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3288 0.6895 -1.0970 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 1.6137 0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2251 2.7848 -0.5676 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7074 3.7909 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 4.7747 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 3.9363 -1.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 3.9124 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1022 4.1422 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1687 5.5421 0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9300 5.9940 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 6.5002 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 3.1066 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 3.4617 2.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 1.8682 0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 1.2520 -0.1823 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9241 -0.2073 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3337 -0.2598 0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2529 -0.9163 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7877 -1.4407 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6845 -0.9818 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2430 -0.4415 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5636 -0.5038 1.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3706 -1.1189 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7324 -1.1757 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5725 -1.7972 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0619 -2.3542 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7131 -2.2974 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8508 -1.6715 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5174 -1.5945 -0.8819 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 -0.6330 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 0.1551 2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 -1.7884 1.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 -2.9147 0.6509 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3144 -3.9376 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 -3.5844 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -4.7694 1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 -3.0362 0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -3.9685 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 -1.6605 0.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0003 -1.3735 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -0.9288 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -1.4737 1.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 -0.2479 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 -2.6946 1.8692 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6989 -3.1261 3.0954 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3656 -4.3933 3.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 -2.1101 4.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 -2.4353 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 -2.8438 3.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 -1.8010 1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8918 -1.7374 -0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5004 -0.4941 -0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9727 -0.6529 -0.6438 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7156 -0.8701 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1635 -0.9406 -2.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1569 -1.0222 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9532 -1.2659 -2.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2869 -1.4104 -2.6677 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8742 -1.3174 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2299 -1.4553 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8272 -1.3592 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0309 -1.1119 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6676 -0.9664 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0928 -1.0703 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7735 -0.9337 -0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 0.7529 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 0.6796 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 1.9606 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4875 2.2565 -0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8811 2.6763 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 3.3233 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 4.4184 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 3.3212 0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 3.9285 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -0.1688 -4.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 -1.7427 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -1.6892 -5.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 -1.5670 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 1.8543 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 0.9651 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 2.2715 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 2.9035 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 4.5222 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 4.4493 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 4.1263 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 5.4478 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 6.3774 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 6.8979 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 5.2429 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 7.3350 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 6.8735 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 5.9963 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 1.7751 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 1.2879 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -0.8253 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 0.1836 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6219 0.0599 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0651 -0.7091 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6289 -1.8268 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7784 -2.8371 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3265 -2.7321 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 -1.8429 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 -2.7103 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 -4.0244 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 -4.8883 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 -3.6497 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 -3.4627 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 -4.7026 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -4.5567 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -1.1770 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 -0.4234 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 0.1809 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 0.5544 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -3.5710 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 -3.4601 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -5.2239 3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -4.7767 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -4.1932 4.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -1.4992 3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 -2.6244 5.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 -1.4296 4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 -1.9881 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 -2.5718 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 -0.4644 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4089 -0.5808 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4573 -1.3351 -3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8583 -1.6499 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8940 -1.4659 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5080 -1.0376 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0255 -0.7760 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 2.8619 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 1.3128 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 3.2725 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 1.7582 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 3.3046 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 3.3964 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 3.9942 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 4.9970 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
11 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
19 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
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 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
55 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
42 3 1 0 0 0 0
68 59 1 0 0 0 0
76 6 1 0 0 0 0
32 23 1 0 0 0 0
67 62 1 0 0 0 0
31 26 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
3 81 1 6 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 6 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 6 0 0 0
12 89 1 1 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 6 0 0 0
20 99 1 0 0 0 0
24100 1 0 0 0 0
27101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
30104 1 0 0 0 0
35105 1 0 0 0 0
36106 1 6 0 0 0
37107 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
41110 1 0 0 0 0
41111 1 0 0 0 0
41112 1 0 0 0 0
42113 1 1 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
47117 1 6 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
54125 1 0 0 0 0
54126 1 0 0 0 0
55127 1 6 0 0 0
56128 1 0 0 0 0
60129 1 0 0 0 0
63130 1 0 0 0 0
64131 1 0 0 0 0
65132 1 0 0 0 0
66133 1 0 0 0 0
71134 1 0 0 0 0
72135 1 6 0 0 0
73136 1 0 0 0 0
73137 1 0 0 0 0
73138 1 0 0 0 0
77139 1 0 0 0 0
77140 1 0 0 0 0
77141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003805
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37+,38-,39-,40+,51-/m0/s1
> <INCHI_KEY>
AUJXLBOHYWTPFV-RQLJINDISA-N
> <FORMULA>
C51H64N12O12S2
> <MOLECULAR_WEIGHT>
1101.27
> <EXACT_MASS>
1100.420807897
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
114.70459732780502
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1R,4S,7R,11S,14S,17S,20R,24S,27S)-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
> <ALOGPS_LOGP>
2.71
> <JCHEM_LOGP>
0.9093006453333345
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.263855285771601
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.66219669874199
> <JCHEM_PKA_STRONGEST_BASIC>
0.5768288931238478
> <JCHEM_POLAR_SURFACE_AREA>
301.79999999999995
> <JCHEM_REFRACTIVITY>
278.46580000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.19e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,4S,7R,11S,14S,17S,20R,24S,27S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003805 (Quinomycin A)
RDKit 3D
141146 0 0 0 0 0 0 0 0999 V2000
0.8449 -1.2165 -4.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 -1.5099 -2.6275 S 0 0 0 0 0 0 0 0 0 0 0 0
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1.3288 0.6895 -1.0970 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 1.6137 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2251 2.7848 -0.5676 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7074 3.7909 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 4.7747 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 3.9363 -1.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 3.9124 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1022 4.1422 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1687 5.5421 0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9300 5.9940 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 6.5002 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 3.1066 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 3.4617 2.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 1.8682 0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 1.2520 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -0.2073 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3337 -0.2598 0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
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9.2430 -0.4415 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5636 -0.5038 1.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3706 -1.1189 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1836 -0.6330 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 0.1551 2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3247 -2.9147 0.6509 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.2299 -1.4553 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6676 -0.9664 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0928 -1.0703 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2658 0.7529 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 0.6796 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 1.9606 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4875 2.2565 -0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.3543 4.4184 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 3.3212 0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 3.9285 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -0.1688 -4.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9401 1.8543 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8737 2.9035 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 4.5222 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 4.4493 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 4.1263 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 5.4478 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 6.3774 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 6.8979 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 5.2429 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 7.3350 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 6.8735 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 5.9963 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 1.7751 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 1.2879 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -0.8253 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 0.1836 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6219 0.0599 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0651 -0.7091 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6289 -1.8268 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7784 -2.8371 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3265 -2.7321 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 -1.8429 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 -2.7103 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 -4.0244 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 -4.8883 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 -3.6497 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3781 -4.7026 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0848 -1.1770 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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12 14 1 0
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26 27 1 0
27 28 2 0
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33 34 2 0
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76 77 1 0
42 3 1 0
68 59 1 0
76 6 1 0
32 23 1 0
67 62 1 0
31 26 1 0
1 78 1 0
1 79 1 0
1 80 1 0
3 81 1 6
5 82 1 0
5 83 1 0
6 84 1 6
10 85 1 0
10 86 1 0
10 87 1 0
11 88 1 6
12 89 1 1
13 90 1 0
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13 92 1 0
14 93 1 0
14 94 1 0
14 95 1 0
18 96 1 0
18 97 1 0
19 98 1 6
20 99 1 0
24100 1 0
27101 1 0
28102 1 0
29103 1 0
30104 1 0
35105 1 0
36106 1 6
37107 1 0
37108 1 0
37109 1 0
41110 1 0
41111 1 0
41112 1 0
42113 1 1
46114 1 0
46115 1 0
46116 1 0
47117 1 6
48118 1 6
49119 1 0
49120 1 0
49121 1 0
50122 1 0
50123 1 0
50124 1 0
54125 1 0
54126 1 0
55127 1 6
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60129 1 0
63130 1 0
64131 1 0
65132 1 0
66133 1 0
71134 1 0
72135 1 6
73136 1 0
73137 1 0
73138 1 0
77139 1 0
77140 1 0
77141 1 0
M END
PDB for NP0003805 (Quinomycin 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 0.845 -1.216 -4.168 0.00 0.00 C+0 HETATM 2 S UNK 0 -0.041 -1.510 -2.628 0.00 0.00 S+0 HETATM 3 C UNK 0 0.994 -1.045 -1.210 0.00 0.00 C+0 HETATM 4 S UNK 0 1.329 0.690 -1.097 0.00 0.00 S+0 HETATM 5 C UNK 0 0.418 1.614 0.136 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.225 2.785 -0.568 0.00 0.00 C+0 HETATM 7 C UNK 0 0.707 3.791 -1.101 0.00 0.00 C+0 HETATM 8 O UNK 0 0.026 4.775 -1.645 0.00 0.00 O+0 HETATM 9 N UNK 0 2.096 3.936 -1.162 0.00 0.00 N+0 HETATM 10 C UNK 0 2.646 3.912 -2.563 0.00 0.00 C+0 HETATM 11 C UNK 0 3.102 4.142 -0.174 0.00 0.00 C+0 HETATM 12 C UNK 0 3.169 5.542 0.418 0.00 0.00 C+0 HETATM 13 C UNK 0 1.930 5.994 1.099 0.00 0.00 C+0 HETATM 14 C UNK 0 3.737 6.500 -0.574 0.00 0.00 C+0 HETATM 15 C UNK 0 3.311 3.107 0.855 0.00 0.00 C+0 HETATM 16 O UNK 0 2.943 3.462 2.041 0.00 0.00 O+0 HETATM 17 O UNK 0 3.819 1.868 0.745 0.00 0.00 O+0 HETATM 18 C UNK 0 4.628 1.252 -0.182 0.00 0.00 C+0 HETATM 19 C UNK 0 4.924 -0.207 0.191 0.00 0.00 C+0 HETATM 20 N UNK 0 6.334 -0.260 0.531 0.00 0.00 N+0 HETATM 21 C UNK 0 7.253 -0.916 -0.335 0.00 0.00 C+0 HETATM 22 O UNK 0 6.788 -1.441 -1.384 0.00 0.00 O+0 HETATM 23 C UNK 0 8.684 -0.982 -0.024 0.00 0.00 C+0 HETATM 24 C UNK 0 9.243 -0.442 1.105 0.00 0.00 C+0 HETATM 25 N UNK 0 10.564 -0.504 1.375 0.00 0.00 N+0 HETATM 26 C UNK 0 11.371 -1.119 0.505 0.00 0.00 C+0 HETATM 27 C UNK 0 12.732 -1.176 0.795 0.00 0.00 C+0 HETATM 28 C UNK 0 13.572 -1.797 -0.077 0.00 0.00 C+0 HETATM 29 C UNK 0 13.062 -2.354 -1.224 0.00 0.00 C+0 HETATM 30 C UNK 0 11.713 -2.297 -1.510 0.00 0.00 C+0 HETATM 31 C UNK 0 10.851 -1.672 -0.636 0.00 0.00 C+0 HETATM 32 N UNK 0 9.517 -1.595 -0.882 0.00 0.00 N+0 HETATM 33 C UNK 0 4.184 -0.633 1.399 0.00 0.00 C+0 HETATM 34 O UNK 0 4.301 0.155 2.402 0.00 0.00 O+0 HETATM 35 N UNK 0 3.393 -1.788 1.533 0.00 0.00 N+0 HETATM 36 C UNK 0 3.325 -2.915 0.651 0.00 0.00 C+0 HETATM 37 C UNK 0 4.314 -3.938 1.244 0.00 0.00 C+0 HETATM 38 C UNK 0 2.004 -3.584 0.603 0.00 0.00 C+0 HETATM 39 O UNK 0 1.864 -4.769 1.074 0.00 0.00 O+0 HETATM 40 N UNK 0 0.812 -3.036 0.066 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.125 -3.969 -0.582 0.00 0.00 C+0 HETATM 42 C UNK 0 0.425 -1.661 0.085 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.000 -1.373 0.205 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.529 -0.929 -0.909 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.910 -1.474 1.262 0.00 0.00 N+0 HETATM 46 C UNK 0 -2.469 -0.248 1.903 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.464 -2.695 1.869 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.699 -3.126 3.095 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.366 -4.393 3.622 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.596 -2.110 4.178 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.922 -2.435 2.188 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.325 -2.844 3.301 0.00 0.00 O+0 HETATM 53 O UNK 0 -4.798 -1.801 1.358 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.892 -1.737 -0.006 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.500 -0.494 -0.609 0.00 0.00 C+0 HETATM 56 N UNK 0 -6.973 -0.653 -0.644 0.00 0.00 N+0 HETATM 57 C UNK 0 -7.716 -0.870 -1.797 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.163 -0.941 -2.915 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.157 -1.022 -1.721 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.953 -1.266 -2.802 0.00 0.00 C+0 HETATM 61 N UNK 0 -11.287 -1.410 -2.668 0.00 0.00 N+0 HETATM 62 C UNK 0 -11.874 -1.317 -1.455 0.00 0.00 C+0 HETATM 63 C UNK 0 -13.230 -1.455 -1.258 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.827 -1.359 -0.022 0.00 0.00 C+0 HETATM 65 C UNK 0 -13.031 -1.112 1.081 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.668 -0.966 0.935 0.00 0.00 C+0 HETATM 67 C UNK 0 -11.093 -1.070 -0.338 0.00 0.00 C+0 HETATM 68 N UNK 0 -9.774 -0.934 -0.519 0.00 0.00 N+0 HETATM 69 C UNK 0 -5.266 0.753 0.128 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.642 0.680 1.358 0.00 0.00 O+0 HETATM 71 N UNK 0 -4.721 1.961 -0.280 0.00 0.00 N+0 HETATM 72 C UNK 0 -3.487 2.256 -0.983 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.881 2.676 -2.396 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.717 3.323 -0.308 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.354 4.418 -0.086 0.00 0.00 O+0 HETATM 76 N UNK 0 -1.380 3.321 0.132 0.00 0.00 N+0 HETATM 77 C UNK 0 -1.047 3.929 1.442 0.00 0.00 C+0 HETATM 78 H UNK 0 1.050 -0.169 -4.387 0.00 0.00 H+0 HETATM 79 H UNK 0 1.844 -1.743 -4.165 0.00 0.00 H+0 HETATM 80 H UNK 0 0.279 -1.689 -5.021 0.00 0.00 H+0 HETATM 81 H UNK 0 1.975 -1.567 -1.414 0.00 0.00 H+0 HETATM 82 H UNK 0 0.940 1.854 1.060 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.419 0.965 0.462 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.702 2.272 -1.479 0.00 0.00 H+0 HETATM 85 H UNK 0 2.874 2.904 -2.891 0.00 0.00 H+0 HETATM 86 H UNK 0 2.017 4.522 -3.240 0.00 0.00 H+0 HETATM 87 H UNK 0 3.640 4.449 -2.589 0.00 0.00 H+0 HETATM 88 H UNK 0 4.139 4.126 -0.686 0.00 0.00 H+0 HETATM 89 H UNK 0 3.962 5.448 1.224 0.00 0.00 H+0 HETATM 90 H UNK 0 1.222 6.377 0.323 0.00 0.00 H+0 HETATM 91 H UNK 0 2.122 6.898 1.749 0.00 0.00 H+0 HETATM 92 H UNK 0 1.496 5.243 1.767 0.00 0.00 H+0 HETATM 93 H UNK 0 4.217 7.335 0.024 0.00 0.00 H+0 HETATM 94 H UNK 0 3.041 6.874 -1.334 0.00 0.00 H+0 HETATM 95 H UNK 0 4.616 5.996 -1.059 0.00 0.00 H+0 HETATM 96 H UNK 0 5.602 1.775 -0.205 0.00 0.00 H+0 HETATM 97 H UNK 0 4.250 1.288 -1.225 0.00 0.00 H+0 HETATM 98 H UNK 0 4.720 -0.825 -0.707 0.00 0.00 H+0 HETATM 99 H UNK 0 6.650 0.184 1.405 0.00 0.00 H+0 HETATM 100 H UNK 0 8.622 0.060 1.829 0.00 0.00 H+0 HETATM 101 H UNK 0 13.065 -0.709 1.728 0.00 0.00 H+0 HETATM 102 H UNK 0 14.629 -1.827 0.175 0.00 0.00 H+0 HETATM 103 H UNK 0 13.778 -2.837 -1.883 0.00 0.00 H+0 HETATM 104 H UNK 0 11.326 -2.732 -2.399 0.00 0.00 H+0 HETATM 105 H UNK 0 2.771 -1.843 2.394 0.00 0.00 H+0 HETATM 106 H UNK 0 3.759 -2.710 -0.356 0.00 0.00 H+0 HETATM 107 H UNK 0 4.098 -4.024 2.330 0.00 0.00 H+0 HETATM 108 H UNK 0 4.140 -4.888 0.726 0.00 0.00 H+0 HETATM 109 H UNK 0 5.362 -3.650 1.030 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.956 -3.463 -1.080 0.00 0.00 H+0 HETATM 111 H UNK 0 0.378 -4.703 -1.223 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.555 -4.557 0.266 0.00 0.00 H+0 HETATM 113 H UNK 0 1.085 -1.177 0.864 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.407 -0.423 2.413 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.735 0.181 2.640 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.625 0.554 1.167 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.494 -3.571 1.221 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.694 -3.460 2.749 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.635 -5.224 3.772 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.104 -4.777 2.891 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.931 -4.193 4.575 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.678 -1.499 3.956 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.319 -2.624 5.148 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.431 -1.430 4.301 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.933 -1.988 -0.492 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.604 -2.572 -0.320 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.201 -0.464 -1.686 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.409 -0.581 0.320 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.457 -1.335 -3.781 0.00 0.00 H+0 HETATM 130 H UNK 0 -13.858 -1.650 -2.117 0.00 0.00 H+0 HETATM 131 H UNK 0 -14.894 -1.466 0.145 0.00 0.00 H+0 HETATM 132 H UNK 0 -13.508 -1.038 2.051 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.025 -0.776 1.760 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.271 2.862 -0.062 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.922 1.313 -1.059 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.807 3.272 -2.383 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.952 1.758 -2.993 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.099 3.305 -2.867 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.185 3.396 1.871 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.898 3.994 2.116 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.792 4.997 1.176 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 CONECT 3 2 4 42 81 CONECT 4 3 5 CONECT 5 4 6 82 83 CONECT 6 5 7 76 84 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 85 86 87 CONECT 11 9 12 15 88 CONECT 12 11 13 14 89 CONECT 13 12 90 91 92 CONECT 14 12 93 94 95 CONECT 15 11 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 96 97 CONECT 19 18 20 33 98 CONECT 20 19 21 99 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 32 CONECT 24 23 25 100 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 101 CONECT 28 27 29 102 CONECT 29 28 30 103 CONECT 30 29 31 104 CONECT 31 30 32 26 CONECT 32 31 23 CONECT 33 19 34 35 CONECT 34 33 CONECT 35 33 36 105 CONECT 36 35 37 38 106 CONECT 37 36 107 108 109 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 110 111 112 CONECT 42 40 43 3 113 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 114 115 116 CONECT 47 45 48 51 117 CONECT 48 47 49 50 118 CONECT 49 48 119 120 121 CONECT 50 48 122 123 124 CONECT 51 47 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 125 126 CONECT 55 54 56 69 127 CONECT 56 55 57 128 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 68 CONECT 60 59 61 129 CONECT 61 60 62 CONECT 62 61 63 67 CONECT 63 62 64 130 CONECT 64 63 65 131 CONECT 65 64 66 132 CONECT 66 65 67 133 CONECT 67 66 68 62 CONECT 68 67 59 CONECT 69 55 70 71 CONECT 70 69 CONECT 71 69 72 134 CONECT 72 71 73 74 135 CONECT 73 72 136 137 138 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 77 6 CONECT 77 76 139 140 141 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 3 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 10 CONECT 86 10 CONECT 87 10 CONECT 88 11 CONECT 89 12 CONECT 90 13 CONECT 91 13 CONECT 92 13 CONECT 93 14 CONECT 94 14 CONECT 95 14 CONECT 96 18 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 24 CONECT 101 27 CONECT 102 28 CONECT 103 29 CONECT 104 30 CONECT 105 35 CONECT 106 36 CONECT 107 37 CONECT 108 37 CONECT 109 37 CONECT 110 41 CONECT 111 41 CONECT 112 41 CONECT 113 42 CONECT 114 46 CONECT 115 46 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 49 CONECT 121 49 CONECT 122 50 CONECT 123 50 CONECT 124 50 CONECT 125 54 CONECT 126 54 CONECT 127 55 CONECT 128 56 CONECT 129 60 CONECT 130 63 CONECT 131 64 CONECT 132 65 CONECT 133 66 CONECT 134 71 CONECT 135 72 CONECT 136 73 CONECT 137 73 CONECT 138 73 CONECT 139 77 CONECT 140 77 CONECT 141 77 MASTER 0 0 0 0 0 0 0 0 141 0 292 0 END SMILES for NP0003805 (Quinomycin A)[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003805 (Quinomycin A)InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37+,38-,39-,40+,51-/m0/s1 3D Structure for NP0003805 (Quinomycin A) | 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| Synonyms |
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| Chemical Formula | C51H64N12O12S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1101.2700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1100.42081 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1R,4S,7R,11S,14S,17S,20R,24S,27S)-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1R,4S,7R,11S,14S,17S,20R,24S,27S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSC1SCC2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)C1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C2=O)NC(=O)C1=NC2=CC=CC=C2N=C1)NC(=O)C1=NC2=CC=CC=C2N=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AUJXLBOHYWTPFV-RQLJINDISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA020399 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 23314659 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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