Showing NP-Card for Cryptophycin 175 (NP0023402)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:29:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023402 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cryptophycin 175 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cryptophycin 175 is found in Nostoc and Nostoc sp. GSV 244. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0023402 (Cryptophycin 175)
Mrv1652307042108183D
88 90 0 0 0 0 999 V2000
8.2386 -4.3475 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3686 -3.8701 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 -2.8807 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7284 -1.5436 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3249 -1.0852 -0.6494 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7888 -0.5804 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 -0.9401 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 0.0849 1.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7218 0.6792 0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8907 -0.1680 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4114 -1.4606 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 -2.3670 -1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -1.9693 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 -1.4646 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -0.2815 0.3258 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7490 -0.5097 -1.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0308 -1.9612 -1.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6707 -2.0019 -2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 -2.6139 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -3.7031 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 -4.4628 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5346 -4.7632 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -4.0667 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 0.3054 -1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 1.4654 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 1.4871 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 2.7197 -0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2762 3.7676 0.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6455 5.0908 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4609 5.0524 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 6.0301 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2836 4.1964 -1.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0286 4.7827 -3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 2.8766 -1.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5894 2.9880 -0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 1.9161 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 2.0130 1.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 -2.2856 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -3.2491 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8213 -4.9746 0.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7983 -4.3207 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5287 -5.4108 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1965 -3.7793 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0418 0.4614 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 0.8874 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 -0.3341 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 1.0906 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 0.2600 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 -2.8675 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 -1.8809 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 0.2051 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 0.5236 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 -0.1993 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -2.5068 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -2.1993 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 -1.0637 -2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5880 -6.4586 3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1913 -3.1938 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8034 3.3810 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3644 4.8702 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 4.9693 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 5.7861 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 4.1201 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 2.1218 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 2.5708 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 3.9800 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -2.6678 1.1920 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 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 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
16 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
7 44 1 0 0 0 0
44 45 2 0 0 0 0
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45 3 1 0 0 0 0
42 9 1 0 0 0 0
26 21 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
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6 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 6 0 0 0
10 54 1 0 0 0 0
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16 59 1 6 0 0 0
17 60 1 6 0 0 0
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39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
41 87 1 0 0 0 0
44 88 1 0 0 0 0
M END
3D MOL for NP0023402 (Cryptophycin 175)
RDKit 3D
88 90 0 0 0 0 0 0 0 0999 V2000
8.2386 -4.3475 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3686 -3.8701 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 -2.8807 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7284 -1.5436 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3249 -1.0852 -0.6494 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7888 -0.5804 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 -0.9401 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 0.0849 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 0.6792 0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8907 -0.1680 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4114 -1.4606 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 -2.3670 -1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -1.9693 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 -1.4646 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -0.2815 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 -0.5097 -1.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0308 -1.9612 -1.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6707 -2.0019 -2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 -2.6139 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -3.7031 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 -4.4628 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -5.5809 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 -6.2873 2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 -5.8858 2.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -4.7632 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -4.0667 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 0.3054 -1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4073 1.4871 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 2.7197 -0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2762 3.7676 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 5.0908 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4609 5.0524 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 6.0301 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 3.1345 -1.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 4.0178 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 4.8312 -3.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 4.1964 -1.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0286 4.7827 -3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 2.8766 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 2.9880 -0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 1.9161 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 2.0130 1.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 -2.2856 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -3.2491 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8213 -4.9746 0.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7983 -4.3207 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5287 -5.4108 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1965 -3.7793 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0418 0.4614 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 0.8874 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 -0.3341 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 1.0906 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 0.2600 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 -2.8675 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 -1.8809 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 0.2051 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 0.5236 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 -0.1993 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -2.5068 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -2.1993 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4202 -2.8340 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9040 4.1026 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7735 5.2687 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 7.0589 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3644 4.8702 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 4.9693 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 5.7861 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 4.1201 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 2.1218 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 2.5708 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 3.9800 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -2.6678 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
16 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
7 44 1 0
44 45 2 0
45 46 1 0
45 3 1 0
42 9 1 0
26 21 1 0
1 47 1 0
1 48 1 0
1 49 1 0
6 50 1 0
8 51 1 0
8 52 1 0
9 53 1 6
10 54 1 0
13 55 1 0
14 56 1 0
15 57 1 0
15 58 1 0
16 59 1 6
17 60 1 6
18 61 1 0
18 62 1 0
18 63 1 0
19 64 1 0
20 65 1 0
22 66 1 0
23 67 1 0
24 68 1 0
25 69 1 0
26 70 1 0
30 71 1 1
31 72 1 0
31 73 1 0
32 74 1 6
33 75 1 0
33 76 1 0
33 77 1 0
34 78 1 0
34 79 1 0
34 80 1 0
38 81 1 1
39 82 1 0
39 83 1 0
39 84 1 0
40 85 1 0
40 86 1 0
41 87 1 0
44 88 1 0
M END
3D SDF for NP0023402 (Cryptophycin 175)
Mrv1652307042108183D
88 90 0 0 0 0 999 V2000
8.2386 -4.3475 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3686 -3.8701 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 -2.8807 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7284 -1.5436 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3249 -1.0852 -0.6494 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7888 -0.5804 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 -0.9401 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 0.0849 1.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7218 0.6792 0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8907 -0.1680 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4114 -1.4606 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 -2.3670 -1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -1.9693 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 -1.4646 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -0.2815 0.3258 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7490 -0.5097 -1.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0308 -1.9612 -1.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6707 -2.0019 -2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 -2.6139 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -3.7031 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 -4.4628 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -5.5809 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 -6.2873 2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 -5.8858 2.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -4.7632 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -4.0667 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 0.3054 -1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 1.4654 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 1.4871 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 2.7197 -0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2762 3.7676 0.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6455 5.0908 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4609 5.0524 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 6.0301 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 3.1345 -1.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 4.0178 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 4.8312 -3.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 4.1964 -1.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0286 4.7827 -3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 2.8766 -1.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5894 2.9880 -0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 1.9161 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 2.0130 1.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 -2.2856 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -3.2491 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8213 -4.9746 0.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7983 -4.3207 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5287 -5.4108 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1965 -3.7793 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0418 0.4614 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 0.8874 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 -0.3341 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 1.0906 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 0.2600 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 -2.8675 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 -1.8809 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 0.2051 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 0.5236 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 -0.1993 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -2.5068 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -2.1993 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 -1.0637 -2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 -2.8340 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 -2.2388 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -4.0588 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 -5.8760 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 -7.1824 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5880 -6.4586 3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5368 -4.4575 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1913 -3.1938 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 2.5474 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 3.3810 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1059 3.9125 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 5.5376 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9040 4.1026 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 5.9097 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 5.2687 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 7.0589 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 5.8124 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 6.0182 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3644 4.8702 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 4.9693 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 5.7861 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 4.1201 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 2.1218 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 2.5708 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 3.9800 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -2.6678 1.1920 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 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 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
16 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
7 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 3 1 0 0 0 0
42 9 1 0 0 0 0
26 21 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
6 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 6 0 0 0
10 54 1 0 0 0 0
13 55 1 0 0 0 0
14 56 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
16 59 1 6 0 0 0
17 60 1 6 0 0 0
18 61 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 64 1 0 0 0 0
20 65 1 0 0 0 0
22 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
30 71 1 1 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 6 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
38 81 1 1 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
41 87 1 0 0 0 0
44 88 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023402
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@]([H])(N([H])C(=O)\C([H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C(Cl)=C(OC([H])([H])[H])C(Cl)=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)/b13-9-,15-14+/t22-,23-,28-,29+,30+/m1/s1
> <INCHI_KEY>
WTWQLCDDGYJOLG-XAMJAIELSA-N
> <FORMULA>
C35H42Cl2N2O7
> <MOLECULAR_WEIGHT>
673.63
> <EXACT_MASS>
672.2369071
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
71.45242904816439
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6R,10R,13Z,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
> <ALOGPS_LOGP>
5.65
> <JCHEM_LOGP>
6.931426347666666
> <ALOGPS_LOGS>
-6.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.557037516909318
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.480908696967695
> <JCHEM_PKA_STRONGEST_BASIC>
-0.46900427723737337
> <JCHEM_POLAR_SURFACE_AREA>
120.03
> <JCHEM_REFRACTIVITY>
178.91820000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,10R,13Z,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023402 (Cryptophycin 175)
RDKit 3D
88 90 0 0 0 0 0 0 0 0999 V2000
8.2386 -4.3475 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3686 -3.8701 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 -2.8807 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7284 -1.5436 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3249 -1.0852 -0.6494 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7888 -0.5804 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 -0.9401 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 0.0849 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 0.6792 0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8907 -0.1680 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4114 -1.4606 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 -2.3670 -1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -1.9693 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 -1.4646 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -0.2815 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 -0.5097 -1.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0308 -1.9612 -1.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6707 -2.0019 -2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 -2.6139 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -3.7031 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 -4.4628 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -5.5809 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 -6.2873 2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 -5.8858 2.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -4.7632 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -4.0667 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 0.3054 -1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 1.4654 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 1.4871 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 2.7197 -0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2762 3.7676 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 5.0908 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4609 5.0524 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 6.0301 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 3.1345 -1.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 4.0178 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 4.8312 -3.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 4.1964 -1.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0286 4.7827 -3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 2.8766 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 2.9880 -0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 1.9161 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 2.0130 1.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 -2.2856 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -3.2491 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8213 -4.9746 0.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7983 -4.3207 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5287 -5.4108 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1965 -3.7793 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0418 0.4614 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 0.8874 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 -0.3341 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 1.0906 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 0.2600 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 -2.8675 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 -1.8809 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 0.2051 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 0.5236 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 -0.1993 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -2.5068 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -2.1993 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 -1.0637 -2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 -2.8340 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 -2.2388 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -4.0588 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 -5.8760 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 -7.1824 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5880 -6.4586 3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5368 -4.4575 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1913 -3.1938 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 2.5474 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 3.3810 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1059 3.9125 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 5.5376 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9040 4.1026 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 5.9097 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 5.2687 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 7.0589 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 5.8124 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 6.0182 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3644 4.8702 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 4.9693 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 5.7861 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 4.1201 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 2.1218 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 2.5708 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 3.9800 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -2.6678 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
16 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
7 44 1 0
44 45 2 0
45 46 1 0
45 3 1 0
42 9 1 0
26 21 1 0
1 47 1 0
1 48 1 0
1 49 1 0
6 50 1 0
8 51 1 0
8 52 1 0
9 53 1 6
10 54 1 0
13 55 1 0
14 56 1 0
15 57 1 0
15 58 1 0
16 59 1 6
17 60 1 6
18 61 1 0
18 62 1 0
18 63 1 0
19 64 1 0
20 65 1 0
22 66 1 0
23 67 1 0
24 68 1 0
25 69 1 0
26 70 1 0
30 71 1 1
31 72 1 0
31 73 1 0
32 74 1 6
33 75 1 0
33 76 1 0
33 77 1 0
34 78 1 0
34 79 1 0
34 80 1 0
38 81 1 1
39 82 1 0
39 83 1 0
39 84 1 0
40 85 1 0
40 86 1 0
41 87 1 0
44 88 1 0
M END
PDB for NP0023402 (Cryptophycin 175)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 8.239 -4.348 0.699 0.00 0.00 C+0 HETATM 2 O UNK 0 7.369 -3.870 -0.310 0.00 0.00 O+0 HETATM 3 C UNK 0 6.442 -2.881 0.033 0.00 0.00 C+0 HETATM 4 C UNK 0 6.728 -1.544 -0.068 0.00 0.00 C+0 HETATM 5 Cl UNK 0 8.325 -1.085 -0.649 0.00 0.00 Cl+0 HETATM 6 C UNK 0 5.789 -0.580 0.280 0.00 0.00 C+0 HETATM 7 C UNK 0 4.519 -0.940 0.744 0.00 0.00 C+0 HETATM 8 C UNK 0 3.537 0.085 1.137 0.00 0.00 C+0 HETATM 9 C UNK 0 2.722 0.679 0.050 0.00 0.00 C+0 HETATM 10 N UNK 0 1.891 -0.168 -0.719 0.00 0.00 N+0 HETATM 11 C UNK 0 1.411 -1.461 -0.516 0.00 0.00 C+0 HETATM 12 O UNK 0 1.718 -2.367 -1.405 0.00 0.00 O+0 HETATM 13 C UNK 0 0.596 -1.969 0.573 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.554 -1.465 0.983 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.125 -0.282 0.326 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.749 -0.510 -1.012 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.031 -1.961 -1.343 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.671 -2.002 -2.745 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.991 -2.614 -0.435 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.609 -3.703 0.213 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.422 -4.463 1.137 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.904 -5.581 1.748 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.699 -6.287 2.626 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.988 -5.886 2.891 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.535 -4.763 2.290 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.704 -4.067 1.404 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.853 0.305 -1.192 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.237 1.465 -0.595 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.407 1.487 -0.067 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.381 2.720 -0.516 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.276 3.768 0.104 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.646 5.091 0.297 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.461 5.052 1.196 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.664 6.030 0.934 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.028 3.135 -1.793 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.118 4.018 -2.251 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.547 4.831 -3.162 0.00 0.00 O+0 HETATM 38 C UNK 0 0.284 4.196 -1.874 0.00 0.00 C+0 HETATM 39 C UNK 0 1.029 4.783 -3.075 0.00 0.00 C+0 HETATM 40 C UNK 0 0.904 2.877 -1.477 0.00 0.00 C+0 HETATM 41 N UNK 0 1.589 2.988 -0.205 0.00 0.00 N+0 HETATM 42 C UNK 0 2.077 1.916 0.564 0.00 0.00 C+0 HETATM 43 O UNK 0 1.956 2.013 1.813 0.00 0.00 O+0 HETATM 44 C UNK 0 4.265 -2.286 0.833 0.00 0.00 C+0 HETATM 45 C UNK 0 5.197 -3.249 0.488 0.00 0.00 C+0 HETATM 46 Cl UNK 0 4.821 -4.975 0.621 0.00 0.00 Cl+0 HETATM 47 H UNK 0 7.798 -4.321 1.707 0.00 0.00 H+0 HETATM 48 H UNK 0 8.529 -5.411 0.515 0.00 0.00 H+0 HETATM 49 H UNK 0 9.197 -3.779 0.699 0.00 0.00 H+0 HETATM 50 H UNK 0 6.042 0.461 0.189 0.00 0.00 H+0 HETATM 51 H UNK 0 4.140 0.887 1.658 0.00 0.00 H+0 HETATM 52 H UNK 0 2.909 -0.334 1.955 0.00 0.00 H+0 HETATM 53 H UNK 0 3.511 1.091 -0.688 0.00 0.00 H+0 HETATM 54 H UNK 0 1.563 0.260 -1.658 0.00 0.00 H+0 HETATM 55 H UNK 0 0.938 -2.868 1.135 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.119 -1.881 1.818 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.917 0.205 0.961 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.341 0.524 0.196 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.985 -0.199 -1.780 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.094 -2.507 -1.428 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.936 -2.199 -3.524 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.239 -1.064 -2.862 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.420 -2.834 -2.797 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.975 -2.239 -0.287 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.574 -4.059 0.027 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.888 -5.876 1.523 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.293 -7.182 3.115 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.588 -6.459 3.584 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.537 -4.457 2.500 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.191 -3.194 0.964 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.556 2.547 0.178 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.803 3.381 1.004 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.106 3.913 -0.653 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.429 5.538 -0.696 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.904 4.103 1.226 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.764 5.910 0.958 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.774 5.269 2.260 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.250 7.059 0.808 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.816 5.812 2.006 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.633 6.018 0.414 0.00 0.00 H+0 HETATM 81 H UNK 0 0.364 4.870 -1.009 0.00 0.00 H+0 HETATM 82 H UNK 0 0.325 4.969 -3.923 0.00 0.00 H+0 HETATM 83 H UNK 0 1.433 5.786 -2.804 0.00 0.00 H+0 HETATM 84 H UNK 0 1.818 4.120 -3.448 0.00 0.00 H+0 HETATM 85 H UNK 0 0.097 2.122 -1.492 0.00 0.00 H+0 HETATM 86 H UNK 0 1.610 2.571 -2.288 0.00 0.00 H+0 HETATM 87 H UNK 0 1.727 3.980 0.170 0.00 0.00 H+0 HETATM 88 H UNK 0 3.324 -2.668 1.192 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 1 3 CONECT 3 2 4 45 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 50 CONECT 7 6 8 44 CONECT 8 7 9 51 52 CONECT 9 8 10 42 53 CONECT 10 9 11 54 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 55 CONECT 14 13 15 56 CONECT 15 14 16 57 58 CONECT 16 15 17 27 59 CONECT 17 16 18 19 60 CONECT 18 17 61 62 63 CONECT 19 17 20 64 CONECT 20 19 21 65 CONECT 21 20 22 26 CONECT 22 21 23 66 CONECT 23 22 24 67 CONECT 24 23 25 68 CONECT 25 24 26 69 CONECT 26 25 21 70 CONECT 27 16 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 71 CONECT 31 30 32 72 73 CONECT 32 31 33 34 74 CONECT 33 32 75 76 77 CONECT 34 32 78 79 80 CONECT 35 30 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 81 CONECT 39 38 82 83 84 CONECT 40 38 41 85 86 CONECT 41 40 42 87 CONECT 42 41 43 9 CONECT 43 42 CONECT 44 7 45 88 CONECT 45 44 46 3 CONECT 46 45 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 6 CONECT 51 8 CONECT 52 8 CONECT 53 9 CONECT 54 10 CONECT 55 13 CONECT 56 14 CONECT 57 15 CONECT 58 15 CONECT 59 16 CONECT 60 17 CONECT 61 18 CONECT 62 18 CONECT 63 18 CONECT 64 19 CONECT 65 20 CONECT 66 22 CONECT 67 23 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 30 CONECT 72 31 CONECT 73 31 CONECT 74 32 CONECT 75 33 CONECT 76 33 CONECT 77 33 CONECT 78 34 CONECT 79 34 CONECT 80 34 CONECT 81 38 CONECT 82 39 CONECT 83 39 CONECT 84 39 CONECT 85 40 CONECT 86 40 CONECT 87 41 CONECT 88 44 MASTER 0 0 0 0 0 0 0 0 88 0 180 0 END SMILES for NP0023402 (Cryptophycin 175)[H]N1C(=O)[C@]([H])(N([H])C(=O)\C([H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C(Cl)=C(OC([H])([H])[H])C(Cl)=C1[H] INCHI for NP0023402 (Cryptophycin 175)InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)/b13-9-,15-14+/t22-,23-,28-,29+,30+/m1/s1 3D Structure for NP0023402 (Cryptophycin 175) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C35H42Cl2N2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 673.6300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 672.23691 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6R,10R,13Z,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6R,10R,13Z,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(Cl)C=C(C[C@H]2NC(=O)\C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)[C@H](C)\C=C\C2=CC=CC=C2)C=C1Cl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)/b13-9-,15-14+/t22-,23-,28-,29+,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WTWQLCDDGYJOLG-XAMJAIELSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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