Showing NP-Card for Cam-PDH (NP0085335)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:53:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:53:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085335 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cam-PDH | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cam-PDH is found in Cancer magister . Based on a literature review very few articles have been published on (4S)-4-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085335 (Cam-PDH)
Mrv1652304292207532D
134134 0 0 1 0 999 V2000
0.4376 5.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 4.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 3.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 3.6960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2112 2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 2.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1538 1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7352 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 0.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5763 4.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3739 4.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 4.6560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7390 5.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9414 5.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 4.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 5.0306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 4.8198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3481 4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1458 3.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 3.0168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1597 2.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 5.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 5.1944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0922 5.7798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8759 6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4572 7.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2549 6.9506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2410 7.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8898 5.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4711 6.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2688 5.9436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4850 5.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2827 4.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8640 5.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4989 4.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8501 6.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6477 6.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2291 6.9036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0128 7.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0267 6.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2430 5.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6080 7.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6338 7.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1061 4.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4969 6.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 3.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 4.9137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1149 5.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 5.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 4.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 4.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 3.1169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0542 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6985 1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 3.4889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 3.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 3.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9537 2.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3804 2.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1167 3.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8071 2.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5435 3.1700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2338 2.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9702 3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6605 2.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3969 3.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0872 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8236 2.9309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5140 2.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2503 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9407 2.3994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6770 2.7714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3674 2.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1038 2.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7941 2.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5305 2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2208 2.1603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9572 2.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6475 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3839 2.4526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0743 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8106 2.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5010 1.9212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.4549 1.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2373 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9277 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6641 2.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.8817 1.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8566 3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4299 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7396 3.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6015 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1748 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4384 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3924 0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0828 -0.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6560 -0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5765 3.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1498 3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4594 3.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7231 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5055 4.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3214 1.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8946 1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5850 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1583 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4679 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2963 3.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8696 3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1793 4.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4429 3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2253 5.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0412 1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6145 1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8781 1.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0162 3.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5895 3.9937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3259 4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8991 4.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9452 5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7611 1.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3343 2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 1.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5520 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7360 4.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6735 3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 1 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
4 10 1 0 0 0 0
10 11 1 0 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 1 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 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
37 44 2 0 0 0 0
30 45 2 0 0 0 0
23 46 2 0 0 0 0
16 47 2 0 0 0 0
10 48 2 0 0 0 0
49 2 1 6 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
49 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 1 0 0 0 0
57 59 1 0 0 0 0
55 60 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 6 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 1 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 6 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 1 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 6 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 1 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 6 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 6 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 2 0 0 0 0
88 95 2 0 0 0 0
86 96 1 0 0 0 0
96 97 1 0 0 0 0
85 98 2 0 0 0 0
83 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 2 0 0 0 0
82104 2 0 0 0 0
80105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
79109 2 0 0 0 0
77110 1 0 0 0 0
110111 1 1 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
76114 2 0 0 0 0
74115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 2 0 0 0 0
73119 2 0 0 0 0
71120 1 0 0 0 0
120121 1 0 0 0 0
70122 2 0 0 0 0
68123 1 0 0 0 0
123124 1 6 0 0 0
123125 1 0 0 0 0
125126 1 0 0 0 0
67127 2 0 0 0 0
65128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
129131 1 0 0 0 0
64132 2 0 0 0 0
61133 2 0 0 0 0
54134 2 0 0 0 0
M END
3D MOL for NP0085335 (Cam-PDH)
RDKit 3D
277277 0 0 0 0 0 0 0 0999 V2000
4.0999 -0.4414 -2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 -1.4242 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 -1.0413 0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6672 -2.2810 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 0.1276 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7851 1.2383 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 2.4500 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8555 2.7416 0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6944 3.3943 -1.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1560 3.8182 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3947 4.7434 -2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9723 4.6670 -1.1032 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 4.6895 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 3.5935 -2.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 5.7154 -1.7858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8214 6.8074 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 6.5276 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 5.4293 1.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 7.3995 1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6191 5.1402 -2.0751 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 4.9955 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 5.4099 -0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 4.4104 -1.4681 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0463 5.3146 -1.0326 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 6.6239 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 7.1106 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8096 7.6499 -0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1747 8.7082 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8646 8.1820 -2.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1552 9.3841 -3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 7.1933 -3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1471 8.3130 0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 9.5422 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1125 10.4080 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 9.9039 2.7656 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2698 9.6250 4.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5680 8.1347 4.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2902 7.7799 5.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6346 6.5565 5.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6116 8.7034 6.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 11.2048 2.7514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 11.2747 2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8790 10.1466 2.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 12.4625 2.8690 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8234 13.4143 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4295 12.8374 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 12.0566 2.9928 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 12.0509 4.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 12.4136 5.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 11.6174 4.3796 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2372 11.6691 5.7774 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 10.1479 3.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 9.7201 4.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 8.3818 3.9090 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2030 10.5844 4.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 3.6323 -2.6573 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0694 4.2859 -3.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 2.2964 -2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 1.4624 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 0.3726 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 1.3098 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 -0.2763 2.9176 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 -0.1039 4.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1757 1.1499 4.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9789 2.4167 4.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0120 3.5629 4.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 2.4857 5.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 -1.3126 4.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 -2.3343 3.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -1.3946 5.9140 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2344 -2.5199 6.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3201 -3.0468 5.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9854 -4.0300 6.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 -2.6394 4.3351 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 -3.3304 3.6079 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3584 -2.3515 2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5092 -2.6900 1.7625 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8408 -1.5097 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7635 -2.8006 2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -4.5389 3.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 -4.4743 2.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 -5.7658 2.7536 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 -6.0002 2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -7.4521 2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 -8.0671 2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -7.0035 2.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5442 -6.8592 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5719 -5.7423 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 -7.9596 0.5820 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 -8.0495 -0.5670 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1380 -8.9581 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 -10.4053 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1113 -11.2202 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8865 -12.6730 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0871 -13.3106 -0.9635 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 -8.2504 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0025 -7.8550 -1.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 -8.8026 -2.9907 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0578 -8.9977 -4.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6055 -7.8889 -5.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -7.8169 -5.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 -6.9960 -5.8056 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 -5.9140 -6.6585 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8969 -4.6797 -6.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 -4.7368 -6.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 -5.7335 -5.8213 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 -5.1921 -4.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 -5.5990 -6.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -6.4440 -7.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 -4.2843 -6.5523 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -3.8052 -6.7033 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3255 -2.3579 -6.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 -1.4452 -7.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 -0.0491 -7.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 -1.9454 -8.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -4.5359 -5.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -5.7940 -5.9351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 -3.8994 -5.2155 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2996 -4.6723 -4.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3899 -3.6885 -4.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6388 -4.1573 -3.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9889 -5.3687 -3.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5389 -3.2824 -3.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7337 -5.0804 -3.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -4.6981 -2.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 -5.7902 -2.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 -6.0989 -0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6623 -7.6028 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 -5.4554 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5622 -5.6785 1.5161 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2019 -4.7615 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -9.1511 -4.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1739 -9.3960 -5.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -10.4415 -3.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 0.3866 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 -0.9656 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 -0.1121 -3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 -1.4943 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 -2.4266 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4069 -0.9917 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 -2.8666 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 -1.9302 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3880 -2.8721 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 -0.3363 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3938 1.1946 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 2.9797 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8592 2.9668 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 4.3843 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3472 5.0157 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 5.3971 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8911 6.2522 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 7.6730 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 7.3181 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 4.6212 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 5.3685 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7757 4.8082 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 3.6131 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0512 4.9261 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7863 7.3350 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3387 9.3666 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 9.3772 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8515 7.7295 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7141 10.1513 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7335 8.9691 -4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 9.7286 -3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 7.2190 -3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5600 6.1724 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2205 7.4891 -4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 7.6907 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 9.1518 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 9.8724 4.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2162 10.1661 4.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 7.5290 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 7.8159 3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9122 9.1198 6.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4886 12.0513 2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8672 13.0139 3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 13.8487 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 14.2422 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0996 11.9290 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 11.7698 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5155 12.1994 3.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 12.5357 6.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 10.8634 6.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 9.5472 4.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 10.0641 2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 7.6991 3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 8.0270 4.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 3.2552 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9764 4.1230 -4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 3.7511 -4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 5.3475 -3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 1.7179 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 2.4889 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 1.6377 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 1.8278 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5882 0.3896 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -1.0048 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 -0.0491 4.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 1.2454 3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 1.1524 5.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 2.6148 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 4.4930 4.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 3.6434 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 3.2965 5.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9075 1.9068 5.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5537 2.1241 6.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2639 3.5532 5.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 -0.5171 6.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 -2.3329 7.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 -3.3211 6.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 -1.8530 3.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 -3.6137 4.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5700 -1.3557 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 -2.0683 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 -3.5753 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4964 -1.8722 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9092 -1.0513 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4095 -0.7440 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4954 -3.0644 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4547 -3.5229 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2807 -1.8227 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 -5.4328 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 -5.8533 4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 -7.5614 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 -7.9734 3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4204 -8.6252 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0228 -8.8512 3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 -7.1940 3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 -8.8506 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 -6.9742 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 -8.6614 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 -8.9083 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2426 -10.8563 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -10.6211 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 -10.7985 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 -11.0625 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4366 -12.8813 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8724 -13.2081 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -12.8682 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 -14.3134 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -9.1562 -3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 -9.9755 -4.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -7.1441 -5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 -6.3272 -7.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7784 -4.0756 -5.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 -3.9602 -7.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5336 -5.0965 -7.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -3.6944 -6.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 -5.8937 -3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 -4.1856 -3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 -5.1966 -3.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 -3.5652 -6.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 -4.0421 -7.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -2.0889 -6.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 -2.0443 -5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 0.4327 -6.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 0.6212 -7.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2499 -2.8743 -5.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5195 -5.6158 -5.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 -2.9600 -3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5243 -3.0915 -5.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3109 -2.4194 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2575 -6.1555 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 -5.8186 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 -8.1565 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5201 -7.8085 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 -8.0016 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1029 -5.8418 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 -5.6909 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 -8.3418 -3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 -10.4645 -5.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 -8.7837 -5.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 -9.3649 -6.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 -10.8463 -3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 -10.3539 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 -11.2098 -3.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
27 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 40 1 0
38 39 2 0
35 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
44 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 2 0
23 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
5 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
63 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
75 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
90 96 1 0
96 97 2 0
96 98 1 0
98 99 1 0
99132 1 0
132133 1 0
132134 1 0
99100 1 0
100101 2 0
100102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
103108 1 0
108109 2 0
108110 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
113115 2 0
111116 1 0
116117 2 0
116118 1 0
118119 1 0
119120 1 0
120121 1 0
121123 1 0
121122 2 0
119124 1 0
124125 2 0
124126 1 0
126127 1 0
127128 1 0
127129 1 0
129130 1 0
129131 2 0
86 82 1 0
1135 1 0
1136 1 0
1137 1 0
2138 1 0
2139 1 0
3140 1 1
4141 1 0
4142 1 0
4143 1 0
5144 1 6
6145 1 0
9146 1 6
10147 1 0
10148 1 0
11149 1 0
12150 1 0
15151 1 6
16152 1 0
16153 1 0
18154 1 0
18155 1 0
20156 1 0
23157 1 1
24158 1 0
27159 1 1
28160 1 0
28161 1 0
29162 1 1
30163 1 0
30164 1 0
30165 1 0
31166 1 0
31167 1 0
31168 1 0
32169 1 0
35170 1 1
36171 1 0
36172 1 0
37173 1 0
37174 1 0
40175 1 0
41176 1 0
44177 1 1
45178 1 0
45179 1 0
46180 1 0
47181 1 0
50182 1 6
51183 1 0
51184 1 0
52185 1 0
52186 1 0
54187 1 0
54188 1 0
56189 1 1
57190 1 0
57191 1 0
57192 1 0
58193 1 0
58194 1 0
59195 1 0
59196 1 0
59197 1 0
62198 1 0
63199 1 1
64200 1 0
64201 1 0
65202 1 6
66203 1 0
66204 1 0
66205 1 0
67206 1 0
67207 1 0
67208 1 0
70209 1 0
71210 1 0
71211 1 0
74212 1 0
75213 1 1
76214 1 0
76215 1 0
77216 1 6
78217 1 0
78218 1 0
78219 1 0
79220 1 0
79221 1 0
79222 1 0
83223 1 0
83224 1 0
84225 1 0
84226 1 0
85227 1 0
85228 1 0
86229 1 1
89230 1 0
90231 1 6
91232 1 0
91233 1 0
92234 1 0
92235 1 0
93236 1 0
93237 1 0
94238 1 0
94239 1 0
95240 1 0
95241 1 0
98242 1 0
99243 1 6
132271 1 1
133272 1 0
133273 1 0
133274 1 0
134275 1 0
134276 1 0
134277 1 0
102244 1 0
103245 1 6
104246 1 0
104247 1 0
105248 1 0
105249 1 0
107250 1 0
107251 1 0
107252 1 0
110253 1 0
111254 1 6
112255 1 0
112256 1 0
114257 1 0
114258 1 0
118259 1 0
119260 1 6
120261 1 0
120262 1 0
123263 1 0
126264 1 0
127265 1 6
128266 1 0
128267 1 0
128268 1 0
130269 1 0
130270 1 0
M END
3D SDF for NP0085335 (Cam-PDH)
Mrv1652304292207532D
134134 0 0 1 0 999 V2000
0.4376 5.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 4.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 3.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 3.6960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2112 2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 2.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1538 1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7352 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 0.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5763 4.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3739 4.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 4.6560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7390 5.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9414 5.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 4.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 5.0306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 4.8198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3481 4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1458 3.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 3.0168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1597 2.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 5.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 5.1944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0922 5.7798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8759 6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4572 7.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2549 6.9506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2410 7.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8898 5.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4711 6.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2688 5.9436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4850 5.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2827 4.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8640 5.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4989 4.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8501 6.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6477 6.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2291 6.9036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0128 7.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0267 6.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2430 5.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6080 7.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6338 7.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1061 4.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4969 6.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 3.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 4.9137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1149 5.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 5.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 4.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 4.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 3.1169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0542 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6985 1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 3.4889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 3.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 3.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9537 2.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3804 2.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1167 3.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8071 2.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5435 3.1700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2338 2.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9702 3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6605 2.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3969 3.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0872 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8236 2.9309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5140 2.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2503 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9407 2.3994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6770 2.7714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3674 2.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1038 2.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7941 2.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5305 2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2208 2.1603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9572 2.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6475 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3839 2.4526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0743 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8106 2.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5010 1.9212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.4549 1.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2373 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9277 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6641 2.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.8817 1.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8566 3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4299 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7396 3.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6015 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1748 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4384 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3924 0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0828 -0.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6560 -0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5765 3.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1498 3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4594 3.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7231 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5055 4.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3214 1.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8946 1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5850 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1583 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4679 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2963 3.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8696 3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1793 4.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4429 3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2253 5.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0412 1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6145 1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8781 1.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0162 3.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5895 3.9937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3259 4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8991 4.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9452 5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7611 1.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3343 2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 1.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5520 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7360 4.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6735 3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 1 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
4 10 1 0 0 0 0
10 11 1 0 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 1 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 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
37 44 2 0 0 0 0
30 45 2 0 0 0 0
23 46 2 0 0 0 0
16 47 2 0 0 0 0
10 48 2 0 0 0 0
49 2 1 6 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
49 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 1 0 0 0 0
57 59 1 0 0 0 0
55 60 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 6 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 1 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 6 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 1 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 6 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 1 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 6 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 6 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 2 0 0 0 0
88 95 2 0 0 0 0
86 96 1 0 0 0 0
96 97 1 0 0 0 0
85 98 2 0 0 0 0
83 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 2 0 0 0 0
82104 2 0 0 0 0
80105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
79109 2 0 0 0 0
77110 1 0 0 0 0
110111 1 1 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
76114 2 0 0 0 0
74115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 2 0 0 0 0
73119 2 0 0 0 0
71120 1 0 0 0 0
120121 1 0 0 0 0
70122 2 0 0 0 0
68123 1 0 0 0 0
123124 1 6 0 0 0
123125 1 0 0 0 0
125126 1 0 0 0 0
67127 2 0 0 0 0
65128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
129131 1 0 0 0 0
64132 2 0 0 0 0
61133 2 0 0 0 0
54134 2 0 0 0 0
M END
> <DATABASE_ID>
NP0085335
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C83H143N23O27S/c1-15-42(11)65(104-76(126)50(29-39(5)6)96-70(120)47(22-23-62(113)114)93-77(127)55(36-107)101-68(118)45(85)31-58(86)109)82(132)100-52(33-60(88)111)75(125)102-56(37-108)78(128)105-66(43(12)16-2)81(131)99-49(28-38(3)4)69(119)90-35-61(112)92-54(30-40(7)8)83(133)106-26-19-21-57(106)79(129)94-46(20-17-18-25-84)72(122)103-64(41(9)10)80(130)95-48(24-27-134-14)71(121)97-51(32-59(87)110)74(124)98-53(34-63(115)116)73(123)91-44(13)67(89)117/h38-57,64-66,107-108H,15-37,84-85H2,1-14H3,(H2,86,109)(H2,87,110)(H2,88,111)(H2,89,117)(H,90,119)(H,91,123)(H,92,112)(H,93,127)(H,94,129)(H,95,130)(H,96,120)(H,97,121)(H,98,124)(H,99,131)(H,100,132)(H,101,118)(H,102,125)(H,103,122)(H,104,126)(H,105,128)(H,113,114)(H,115,116)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-,65-,66-/m0/s1
> <INCHI_KEY>
PKIZSEQHUNPHEC-IXMPYEKYSA-N
> <FORMULA>
C83H143N23O27S
> <MOLECULAR_WEIGHT>
1927.25
> <EXACT_MASS>
1926.024447611
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
277
> <JCHEM_AVERAGE_POLARIZABILITY>
198.81502572327136
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]butanoic acid
> <ALOGPS_LOGP>
-2.97
> <JCHEM_LOGP>
-14.911837345147893
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.819967466272129
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.215896921756082
> <JCHEM_PKA_STRONGEST_BASIC>
10.178321427489692
> <JCHEM_POLAR_SURFACE_AREA>
825.3700000000003
> <JCHEM_REFRACTIVITY>
474.6670000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
65
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.47e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085335 (Cam-PDH)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 0.817 9.872 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 1.902 8.779 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 1.498 7.293 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 0.009 6.899 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.394 5.413 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.691 4.320 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.287 2.834 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.372 1.742 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 0.969 0.255 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -1.076 7.992 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 -2.565 7.598 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 -3.650 8.691 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.246 10.177 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.331 11.270 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.757 10.571 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.139 8.298 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 -6.224 9.390 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 -7.713 8.997 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.117 7.511 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.605 7.117 0.000 0.00 0.00 C+0 HETATM 21 S UNK 0 -10.009 5.631 0.000 0.00 0.00 S+0 HETATM 22 C UNK 0 -11.498 5.238 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.798 10.090 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 -10.287 9.696 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 -11.372 10.789 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.968 12.275 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -12.054 13.368 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 -13.542 12.974 0.000 0.00 0.00 N+0 HETATM 29 O UNK 0 -11.650 14.854 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -12.861 10.396 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 -13.946 11.488 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 -15.435 11.095 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -15.839 9.609 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -17.328 9.215 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -18.413 10.308 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -17.731 7.729 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -16.520 12.187 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 -18.009 11.794 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 -19.094 12.887 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -18.691 14.373 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -20.583 12.493 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 -20.987 11.007 0.000 0.00 0.00 N+0 HETATM 43 O UNK 0 -21.668 13.586 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -16.116 13.674 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -13.265 8.909 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -8.394 11.576 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -5.542 6.812 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -0.672 9.478 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 3.391 9.172 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.948 10.608 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.485 10.522 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.879 9.033 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 4.584 8.199 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 4.498 6.661 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.787 5.818 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.701 4.281 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.990 3.437 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.364 4.132 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.904 1.900 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 7.162 6.513 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 8.450 5.669 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 9.825 6.364 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 11.113 5.521 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 12.488 6.215 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 13.777 5.372 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 15.151 6.066 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 16.440 5.223 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.814 5.917 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 19.103 5.074 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 20.478 5.769 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 21.766 4.925 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 23.141 5.620 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 24.430 4.777 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 25.804 5.471 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 27.093 4.628 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 28.467 5.322 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 29.756 4.479 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 31.130 5.173 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 32.419 4.330 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 33.794 5.025 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 35.082 4.181 0.000 0.00 0.00 N+0 HETATM 82 C UNK 0 36.457 4.876 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 37.746 4.033 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 39.120 4.727 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 40.409 3.884 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 41.783 4.578 0.000 0.00 0.00 C+0 HETATM 87 N UNK 0 43.072 3.735 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 44.446 4.429 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 45.735 3.586 0.000 0.00 0.00 C+0 HETATM 90 N UNK 0 45.649 2.049 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 47.110 4.281 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 48.398 3.437 0.000 0.00 0.00 C+0 HETATM 93 N UNK 0 49.773 4.132 0.000 0.00 0.00 N+0 HETATM 94 O UNK 0 48.312 1.900 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 44.532 5.967 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 41.869 6.116 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 40.581 6.959 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 40.323 2.346 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 37.660 2.495 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 36.285 1.801 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 36.199 0.263 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 37.488 -0.580 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 34.825 -0.431 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 36.543 6.413 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 33.880 6.562 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 32.591 7.405 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 31.216 6.711 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 32.677 8.943 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 32.333 2.793 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 29.670 2.941 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 30.959 2.098 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 28.295 2.247 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 27.007 3.090 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 28.553 6.860 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 25.890 7.009 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 24.601 7.852 0.000 0.00 0.00 C+0 HETATM 117 N UNK 0 23.227 7.157 0.000 0.00 0.00 N+0 HETATM 118 O UNK 0 24.687 9.389 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 24.344 3.239 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 21.680 3.388 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 20.306 2.693 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 20.564 7.306 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 17.900 7.455 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 19.275 8.149 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 16.612 8.298 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 16.698 9.836 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 16.354 3.685 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 13.691 3.834 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 12.316 3.140 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 12.230 1.602 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 11.028 3.983 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 12.574 7.753 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 9.285 4.375 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 3.124 5.967 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 49 CONECT 3 2 4 CONECT 4 3 5 10 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 CONECT 10 4 11 48 CONECT 11 10 12 CONECT 12 11 13 16 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 12 17 47 CONECT 17 16 18 CONECT 18 17 19 23 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 CONECT 23 18 24 46 CONECT 24 23 25 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 25 31 45 CONECT 31 30 32 CONECT 32 31 33 37 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 32 38 44 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 37 CONECT 45 30 CONECT 46 23 CONECT 47 16 CONECT 48 10 CONECT 49 2 50 53 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 49 54 CONECT 54 53 55 134 CONECT 55 54 56 60 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 55 61 CONECT 61 60 62 133 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 132 CONECT 65 64 66 128 CONECT 66 65 67 CONECT 67 66 68 127 CONECT 68 67 69 123 CONECT 69 68 70 CONECT 70 69 71 122 CONECT 71 70 72 120 CONECT 72 71 73 CONECT 73 72 74 119 CONECT 74 73 75 115 CONECT 75 74 76 CONECT 76 75 77 114 CONECT 77 76 78 110 CONECT 78 77 79 CONECT 79 78 80 109 CONECT 80 79 81 105 CONECT 81 80 82 CONECT 82 81 83 104 CONECT 83 82 84 99 CONECT 84 83 85 CONECT 85 84 86 98 CONECT 86 85 87 96 CONECT 87 86 88 CONECT 88 87 89 95 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 88 CONECT 96 86 97 CONECT 97 96 CONECT 98 85 CONECT 99 83 100 CONECT 100 99 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 CONECT 104 82 CONECT 105 80 106 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 CONECT 109 79 CONECT 110 77 111 112 CONECT 111 110 CONECT 112 110 113 CONECT 113 112 CONECT 114 76 CONECT 115 74 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 CONECT 119 73 CONECT 120 71 121 CONECT 121 120 CONECT 122 70 CONECT 123 68 124 125 CONECT 124 123 CONECT 125 123 126 CONECT 126 125 CONECT 127 67 CONECT 128 65 129 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 CONECT 132 64 CONECT 133 61 CONECT 134 54 MASTER 0 0 0 0 0 0 0 0 134 0 268 0 END SMILES for NP0085335 (Cam-PDH)CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(N)=O INCHI for NP0085335 (Cam-PDH)InChI=1S/C83H143N23O27S/c1-15-42(11)65(104-76(126)50(29-39(5)6)96-70(120)47(22-23-62(113)114)93-77(127)55(36-107)101-68(118)45(85)31-58(86)109)82(132)100-52(33-60(88)111)75(125)102-56(37-108)78(128)105-66(43(12)16-2)81(131)99-49(28-38(3)4)69(119)90-35-61(112)92-54(30-40(7)8)83(133)106-26-19-21-57(106)79(129)94-46(20-17-18-25-84)72(122)103-64(41(9)10)80(130)95-48(24-27-134-14)71(121)97-51(32-59(87)110)74(124)98-53(34-63(115)116)73(123)91-44(13)67(89)117/h38-57,64-66,107-108H,15-37,84-85H2,1-14H3,(H2,86,109)(H2,87,110)(H2,88,111)(H2,89,117)(H,90,119)(H,91,123)(H,92,112)(H,93,127)(H,94,129)(H,95,130)(H,96,120)(H,97,121)(H,98,124)(H,99,131)(H,100,132)(H,101,118)(H,102,125)(H,103,122)(H,104,126)(H,105,128)(H,113,114)(H,115,116)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-,65-,66-/m0/s1 3D Structure for NP0085335 (Cam-PDH) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C83H143N23O27S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1927.2500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1926.02445 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H143N23O27S/c1-15-42(11)65(104-76(126)50(29-39(5)6)96-70(120)47(22-23-62(113)114)93-77(127)55(36-107)101-68(118)45(85)31-58(86)109)82(132)100-52(33-60(88)111)75(125)102-56(37-108)78(128)105-66(43(12)16-2)81(131)99-49(28-38(3)4)69(119)90-35-61(112)92-54(30-40(7)8)83(133)106-26-19-21-57(106)79(129)94-46(20-17-18-25-84)72(122)103-64(41(9)10)80(130)95-48(24-27-134-14)71(121)97-51(32-59(87)110)74(124)98-53(34-63(115)116)73(123)91-44(13)67(89)117/h38-57,64-66,107-108H,15-37,84-85H2,1-14H3,(H2,86,109)(H2,87,110)(H2,88,111)(H2,89,117)(H,90,119)(H,91,123)(H,92,112)(H,93,127)(H,94,129)(H,95,130)(H,96,120)(H,97,121)(H,98,124)(H,99,131)(H,100,132)(H,101,118)(H,102,125)(H,103,122)(H,104,126)(H,105,128)(H,113,114)(H,115,116)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-,65-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PKIZSEQHUNPHEC-IXMPYEKYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00055153 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183831 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
