Showing NP-Card for Canucin A (NP0019074)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:37:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019074 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Canucin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Canucin A is found in Streptomyces and Streptomyces canus. Based on a literature review very few articles have been published on (2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-({[(3S,6R,9R,16S,22S,27aS)-22-benzyl-1,4,7,11,14,17,20-heptahydroxy-6-methyl-3-(2-methylpropyl)-23-oxo-16-(propan-2-yl)-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-3-hydroxybutanedioic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019074 (Canucin A)
Mrv1652307042107433D
216222 0 0 0 0 999 V2000
8.6199 5.3518 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5124 4.4326 0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1150 3.1199 -0.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0889 3.3836 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0334 2.1636 -0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0812 1.9440 0.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 1.9055 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 2.0786 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 1.7080 1.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6312 0.4906 2.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6418 -0.8104 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7688 -1.5676 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 -2.8081 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -3.3065 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 -2.5749 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -1.3396 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 1.7658 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 2.2889 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 2.6861 2.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 2.4257 0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3054 3.9783 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7302 4.3868 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 4.3672 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 4.7337 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 5.0987 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.5531 -0.5651 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.6334 -0.8052 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3603 -0.6739 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.8675 -4.5652 1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.4847 1.8284 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 2.5662 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 0.5095 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
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10128 1 0 0 0 0
12129 1 0 0 0 0
13130 1 0 0 0 0
14131 1 0 0 0 0
15132 1 0 0 0 0
16133 1 0 0 0 0
17134 1 0 0 0 0
20135 1 6 0 0 0
21136 1 0 0 0 0
21137 1 0 0 0 0
23138 1 0 0 0 0
24139 1 0 0 0 0
25140 1 0 0 0 0
26141 1 0 0 0 0
27142 1 0 0 0 0
28143 1 0 0 0 0
31144 1 6 0 0 0
32145 1 0 0 0 0
32146 1 0 0 0 0
35147 1 0 0 0 0
36148 1 0 0 0 0
36149 1 0 0 0 0
39150 1 0 0 0 0
40151 1 1 0 0 0
41152 1 1 0 0 0
42153 1 0 0 0 0
42154 1 0 0 0 0
42155 1 0 0 0 0
43156 1 0 0 0 0
43157 1 0 0 0 0
43158 1 0 0 0 0
46159 1 0 0 0 0
47160 1 0 0 0 0
47161 1 0 0 0 0
50162 1 0 0 0 0
51163 1 6 0 0 0
52164 1 0 0 0 0
52165 1 0 0 0 0
54166 1 0 0 0 0
55167 1 0 0 0 0
56168 1 0 0 0 0
57169 1 0 0 0 0
58170 1 0 0 0 0
62171 1 0 0 0 0
62172 1 0 0 0 0
63173 1 0 0 0 0
63174 1 0 0 0 0
64175 1 0 0 0 0
64176 1 0 0 0 0
65177 1 6 0 0 0
68178 1 0 0 0 0
69179 1 6 0 0 0
70180 1 0 0 0 0
70181 1 0 0 0 0
71182 1 1 0 0 0
72183 1 0 0 0 0
72184 1 0 0 0 0
72185 1 0 0 0 0
73186 1 0 0 0 0
73187 1 0 0 0 0
73188 1 0 0 0 0
76189 1 0 0 0 0
77190 1 1 0 0 0
78191 1 0 0 0 0
78192 1 0 0 0 0
78193 1 0 0 0 0
81194 1 0 0 0 0
84195 1 0 0 0 0
85196 1 1 0 0 0
86197 1 0 0 0 0
86198 1 0 0 0 0
88199 1 0 0 0 0
89200 1 0 0 0 0
90201 1 0 0 0 0
94202 1 0 0 0 0
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98206 1 0 0 0 0
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100208 1 0 0 0 0
101209 1 0 0 0 0
102210 1 0 0 0 0
105211 1 0 0 0 0
106212 1 6 0 0 0
109213 1 0 0 0 0
110214 1 1 0 0 0
111215 1 0 0 0 0
114216 1 0 0 0 0
M END
3D MOL for NP0019074 (Canucin A)
RDKit 3D
216222 0 0 0 0 0 0 0 0999 V2000
8.6199 5.3518 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5124 4.4326 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1150 3.1199 -0.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.0334 2.1636 -0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0812 1.9440 0.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 1.9055 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 2.0786 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 1.7080 1.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6418 -0.8104 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7688 -1.5676 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5482 -3.3065 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 -2.5749 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -1.3396 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 1.7658 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 2.2889 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3691 4.7337 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 5.0987 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.4266 0.3463 -6.4133 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2869 0.9696 -6.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7492 0.4157 -5.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3883 -0.8410 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0511 -1.7411 -1.3999 N 0 0 0 0 0 0 0 0 0 0 0 0
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14.5531 -0.5651 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2343 -0.7488 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6334 -0.8052 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3603 -0.6739 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.2918 -0.4320 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7715 -2.8077 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9160 -2.6925 0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.8675 -4.5652 1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6015 -5.2986 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.4501 -4.5203 4.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.3629 5.7470 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4847 1.8284 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 2.5662 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
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77190 1 1
78191 1 0
78192 1 0
78193 1 0
81194 1 0
84195 1 0
85196 1 1
86197 1 0
86198 1 0
88199 1 0
89200 1 0
90201 1 0
94202 1 0
95203 1 6
96204 1 0
96205 1 0
98206 1 0
99207 1 0
100208 1 0
101209 1 0
102210 1 0
105211 1 0
106212 1 6
109213 1 0
110214 1 1
111215 1 0
114216 1 0
M END
3D SDF for NP0019074 (Canucin A)
Mrv1652307042107433D
216222 0 0 0 0 999 V2000
8.6199 5.3518 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5124 4.4326 0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1150 3.1199 -0.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0889 3.3836 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0334 2.1636 -0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0812 1.9440 0.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 1.9055 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 2.0786 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 1.7080 1.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6312 0.4906 2.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6418 -0.8104 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7688 -1.5676 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 -2.8081 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -3.3065 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 -2.5749 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -1.3396 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 1.7658 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 2.2889 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1445 2.4257 0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7302 4.3868 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 4.3672 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 4.7337 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 5.0987 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 5.1180 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.2761 -1.4505 -3.4142 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.5942 -0.6260 -5.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4266 0.3463 -6.4133 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2869 0.9696 -6.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7492 0.4157 -5.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3883 -0.8410 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0511 -1.7411 -1.3999 N 0 0 0 0 0 0 0 0 0 0 0 0
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13.0887 -0.5245 -0.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5531 -0.5651 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2343 -0.7488 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6334 -0.8052 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3603 -0.6739 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6679 -0.4856 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2918 -0.4320 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7715 -2.8077 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9160 -2.6925 0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.8675 -4.5652 1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6015 -5.2986 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3629 5.7470 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4847 1.8284 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 2.5662 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
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85196 1 1 0 0 0
86197 1 0 0 0 0
86198 1 0 0 0 0
88199 1 0 0 0 0
89200 1 0 0 0 0
90201 1 0 0 0 0
94202 1 0 0 0 0
95203 1 6 0 0 0
96204 1 0 0 0 0
96205 1 0 0 0 0
98206 1 0 0 0 0
99207 1 0 0 0 0
100208 1 0 0 0 0
101209 1 0 0 0 0
102210 1 0 0 0 0
105211 1 0 0 0 0
106212 1 6 0 0 0
109213 1 0 0 0 0
110214 1 1 0 0 0
111215 1 0 0 0 0
114216 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019074
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C([H])=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H102N16O19/c1-8-45(6)64(76(109)91-56(37-51-39-80-42-83-51)70(103)89-55(35-49-26-17-11-18-27-49)73(106)94-65(78(111)112)66(99)79(113)114)93-72(105)54(34-48-24-15-10-16-25-48)88-69(102)53(33-47-22-13-9-14-23-47)87-71(104)57-38-60(96)81-40-62(98)92-63(44(4)5)75(108)82-41-61(97)85-58(36-50-28-19-12-20-29-50)77(110)95-31-21-30-59(95)74(107)90-52(32-43(2)3)68(101)84-46(7)67(100)86-57/h9-20,22-29,39,42-46,52-59,63-66,99H,8,21,30-38,40-41H2,1-7H3,(H,80,83)(H,81,96)(H,82,108)(H,84,101)(H,85,97)(H,86,100)(H,87,104)(H,88,102)(H,89,103)(H,90,107)(H,91,109)(H,92,98)(H,93,105)(H,94,106)(H,111,112)(H,113,114)/t45-,46+,52-,53-,54-,55-,56-,57+,58-,59-,63-,64-,65-,66-/m0/s1
> <INCHI_KEY>
LMLVQFIPOUUKJQ-XBVPPFJUSA-N
> <FORMULA>
C79H102N16O19
> <MOLECULAR_WEIGHT>
1579.778
> <EXACT_MASS>
1578.750715128
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
164.74906489788543
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(3S,6R,9R,16S,22S,27aS)-22-benzyl-6-methyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23-octaoxo-16-(propan-2-yl)-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-3-hydroxybutanedioic acid
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
-1.9887832741562579
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.844864753473312
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.326947296928845
> <JCHEM_PKA_STRONGEST_BASIC>
6.542991028491297
> <JCHEM_POLAR_SURFACE_AREA>
522.1199999999999
> <JCHEM_REFRACTIVITY>
406.01170000000025
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(3S,6R,9R,16S,22S,27aS)-22-benzyl-16-isopropyl-6-methyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-3-hydroxybutanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019074 (Canucin A)
RDKit 3D
216222 0 0 0 0 0 0 0 0999 V2000
8.6199 5.3518 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5124 4.4326 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1150 3.1199 -0.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0889 3.3836 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0334 2.1636 -0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0812 1.9440 0.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 1.9055 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 2.0786 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 1.7080 1.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6312 0.4906 2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 -0.8104 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7688 -1.5676 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 -2.8081 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -3.3065 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 -2.5749 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -1.3396 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 1.7658 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 2.2889 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 2.6861 2.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 2.4257 0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3691 4.7337 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 5.0987 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 5.1180 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8554 1.3561 3.1038 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.6165 0.8677 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3432 -0.1126 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4338 0.5359 -2.0223 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9149 -0.8209 -2.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2761 -1.4505 -3.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5672 -0.6097 -4.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5942 -0.6260 -5.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4266 0.3463 -6.4133 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2869 0.9696 -6.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7492 0.4157 -5.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3883 -0.8410 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0107 -0.0882 -3.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0511 -1.7411 -1.3999 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5007 -1.9218 -1.3210 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0887 -0.5245 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5531 -0.5651 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2343 -0.7488 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6334 -0.8052 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3603 -0.6739 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6679 -0.4856 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2918 -0.4320 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7715 -2.8077 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9160 -2.6925 0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.8675 -4.5652 1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6015 -5.2986 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6345 -5.1977 0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.2133 -4.6539 4.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4501 -4.5203 4.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5313 4.7353 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8171 6.1687 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 5.7470 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0676 4.9081 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7589 4.3357 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6103 2.6968 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7062 4.3087 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6463 3.5199 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5507 2.5749 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4847 1.8284 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 2.5662 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 0.5095 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 0.5391 2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 -1.1714 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6570 -3.3606 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 -4.2792 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 -2.9747 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3596 1.4019 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1002 4.7199 -3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 5.3812 -3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9662 5.4046 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019074 (Canucin A)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 8.620 5.352 0.834 0.00 0.00 C+0 HETATM 2 C UNK 0 7.512 4.433 0.343 0.00 0.00 C+0 HETATM 3 C UNK 0 8.115 3.120 -0.072 0.00 0.00 C+0 HETATM 4 C UNK 0 9.089 3.384 -1.169 0.00 0.00 C+0 HETATM 5 C UNK 0 7.033 2.164 -0.546 0.00 0.00 C+0 HETATM 6 N UNK 0 6.081 1.944 0.570 0.00 0.00 N+0 HETATM 7 C UNK 0 4.713 1.906 0.333 0.00 0.00 C+0 HETATM 8 O UNK 0 4.387 2.079 -0.922 0.00 0.00 O+0 HETATM 9 C UNK 0 3.629 1.708 1.241 0.00 0.00 C+0 HETATM 10 C UNK 0 3.631 0.491 2.121 0.00 0.00 C+0 HETATM 11 C UNK 0 3.642 -0.810 1.490 0.00 0.00 C+0 HETATM 12 C UNK 0 4.769 -1.568 1.291 0.00 0.00 C+0 HETATM 13 C UNK 0 4.757 -2.808 0.676 0.00 0.00 C+0 HETATM 14 C UNK 0 3.548 -3.307 0.242 0.00 0.00 C+0 HETATM 15 C UNK 0 2.403 -2.575 0.424 0.00 0.00 C+0 HETATM 16 C UNK 0 2.438 -1.340 1.040 0.00 0.00 C+0 HETATM 17 N UNK 0 2.337 1.766 0.512 0.00 0.00 N+0 HETATM 18 C UNK 0 1.196 2.289 1.157 0.00 0.00 C+0 HETATM 19 O UNK 0 1.369 2.686 2.378 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.145 2.426 0.614 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.305 3.978 0.390 0.00 0.00 C+0 HETATM 22 C UNK 0 0.730 4.387 -0.587 0.00 0.00 C+0 HETATM 23 C UNK 0 0.388 4.367 -1.931 0.00 0.00 C+0 HETATM 24 C UNK 0 1.369 4.734 -2.850 0.00 0.00 C+0 HETATM 25 C UNK 0 2.622 5.099 -2.446 0.00 0.00 C+0 HETATM 26 C UNK 0 2.966 5.118 -1.126 0.00 0.00 C+0 HETATM 27 C UNK 0 1.987 4.752 -0.185 0.00 0.00 C+0 HETATM 28 N UNK 0 -1.184 2.047 1.535 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.566 2.036 1.293 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.914 2.460 0.128 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.594 1.588 2.265 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.967 0.943 3.429 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.821 -0.002 4.188 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.027 0.234 5.443 0.00 0.00 O+0 HETATM 35 N UNK 0 -4.452 -1.157 3.678 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.826 -1.984 2.690 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.720 -3.087 2.216 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.191 -3.781 3.203 0.00 0.00 O+0 HETATM 39 N UNK 0 -5.089 -3.450 0.943 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.742 -2.740 -0.129 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.769 -1.966 -0.987 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.756 -2.879 -1.639 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.480 -1.225 -2.089 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.503 -3.692 -1.020 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.038 -4.884 -1.005 0.00 0.00 O+0 HETATM 46 N UNK 0 -7.611 -3.365 -1.809 0.00 0.00 N+0 HETATM 47 C UNK 0 -8.888 -2.834 -1.374 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.519 -2.059 -2.471 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.965 -2.133 -3.637 0.00 0.00 O+0 HETATM 50 N UNK 0 -10.668 -1.258 -2.307 0.00 0.00 N+0 HETATM 51 C UNK 0 -11.937 -1.609 -1.759 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.459 -2.916 -2.334 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.772 -3.255 -1.744 0.00 0.00 C+0 HETATM 54 C UNK 0 -14.895 -2.666 -2.319 0.00 0.00 C+0 HETATM 55 C UNK 0 -16.154 -2.965 -1.813 0.00 0.00 C+0 HETATM 56 C UNK 0 -16.304 -3.826 -0.763 0.00 0.00 C+0 HETATM 57 C UNK 0 -15.207 -4.426 -0.174 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.973 -4.112 -0.695 0.00 0.00 C+0 HETATM 59 C UNK 0 -12.036 -1.614 -0.299 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.502 -2.604 0.311 0.00 0.00 O+0 HETATM 61 N UNK 0 -12.655 -0.650 0.530 0.00 0.00 N+0 HETATM 62 C UNK 0 -13.611 -0.715 1.605 0.00 0.00 C+0 HETATM 63 C UNK 0 -13.993 0.677 1.956 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.499 1.518 0.805 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.275 0.766 0.351 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.106 1.080 1.214 0.00 0.00 C+0 HETATM 67 O UNK 0 -11.405 1.673 2.323 0.00 0.00 O+0 HETATM 68 N UNK 0 -9.766 0.831 1.003 0.00 0.00 N+0 HETATM 69 C UNK 0 -8.794 1.360 0.101 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.018 2.643 -0.552 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.180 3.905 0.159 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.078 4.430 0.995 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.568 4.992 -0.841 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.392 1.190 0.582 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.529 1.492 -0.329 0.00 0.00 O+0 HETATM 76 N UNK 0 -6.911 0.771 1.810 0.00 0.00 N+0 HETATM 77 C UNK 0 -6.855 1.356 3.104 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.213 1.838 3.555 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.804 2.400 3.248 0.00 0.00 C+0 HETATM 80 O UNK 0 -5.962 3.248 4.157 0.00 0.00 O+0 HETATM 81 N UNK 0 -4.649 2.516 2.453 0.00 0.00 N+0 HETATM 82 C UNK 0 7.617 0.868 -0.928 0.00 0.00 C+0 HETATM 83 O UNK 0 7.343 -0.113 -0.146 0.00 0.00 O+0 HETATM 84 N UNK 0 8.434 0.536 -2.022 0.00 0.00 N+0 HETATM 85 C UNK 0 8.915 -0.821 -2.192 0.00 0.00 C+0 HETATM 86 C UNK 0 8.276 -1.450 -3.414 0.00 0.00 C+0 HETATM 87 C UNK 0 8.567 -0.610 -4.593 0.00 0.00 C+0 HETATM 88 C UNK 0 9.594 -0.626 -5.478 0.00 0.00 C+0 HETATM 89 N UNK 0 9.427 0.346 -6.413 0.00 0.00 N+0 HETATM 90 C UNK 0 8.287 0.970 -6.106 0.00 0.00 C+0 HETATM 91 N UNK 0 7.749 0.416 -5.016 0.00 0.00 N+0 HETATM 92 C UNK 0 10.388 -0.841 -2.249 0.00 0.00 C+0 HETATM 93 O UNK 0 11.011 -0.088 -3.007 0.00 0.00 O+0 HETATM 94 N UNK 0 11.051 -1.741 -1.400 0.00 0.00 N+0 HETATM 95 C UNK 0 12.501 -1.922 -1.321 0.00 0.00 C+0 HETATM 96 C UNK 0 13.089 -0.525 -0.966 0.00 0.00 C+0 HETATM 97 C UNK 0 14.553 -0.565 -0.886 0.00 0.00 C+0 HETATM 98 C UNK 0 15.234 -0.749 0.271 0.00 0.00 C+0 HETATM 99 C UNK 0 16.633 -0.805 0.285 0.00 0.00 C+0 HETATM 100 C UNK 0 17.360 -0.674 -0.882 0.00 0.00 C+0 HETATM 101 C UNK 0 16.668 -0.486 -2.066 0.00 0.00 C+0 HETATM 102 C UNK 0 15.292 -0.432 -2.066 0.00 0.00 C+0 HETATM 103 C UNK 0 12.771 -2.808 -0.193 0.00 0.00 C+0 HETATM 104 O UNK 0 11.916 -2.692 0.788 0.00 0.00 O+0 HETATM 105 N UNK 0 13.806 -3.754 -0.021 0.00 0.00 N+0 HETATM 106 C UNK 0 13.867 -4.565 1.205 0.00 0.00 C+0 HETATM 107 C UNK 0 12.601 -5.299 1.364 0.00 0.00 C+0 HETATM 108 O UNK 0 11.634 -5.198 0.551 0.00 0.00 O+0 HETATM 109 O UNK 0 12.424 -6.162 2.461 0.00 0.00 O+0 HETATM 110 C UNK 0 14.326 -3.749 2.357 0.00 0.00 C+0 HETATM 111 O UNK 0 15.645 -3.313 2.078 0.00 0.00 O+0 HETATM 112 C UNK 0 14.254 -4.312 3.688 0.00 0.00 C+0 HETATM 113 O UNK 0 13.213 -4.654 4.303 0.00 0.00 O+0 HETATM 114 O UNK 0 15.450 -4.520 4.406 0.00 0.00 O+0 HETATM 115 H UNK 0 9.531 4.735 0.991 0.00 0.00 H+0 HETATM 116 H UNK 0 8.817 6.169 0.125 0.00 0.00 H+0 HETATM 117 H UNK 0 8.363 5.747 1.857 0.00 0.00 H+0 HETATM 118 H UNK 0 7.068 4.908 -0.550 0.00 0.00 H+0 HETATM 119 H UNK 0 6.759 4.336 1.164 0.00 0.00 H+0 HETATM 120 H UNK 0 8.610 2.697 0.843 0.00 0.00 H+0 HETATM 121 H UNK 0 9.706 4.309 -0.986 0.00 0.00 H+0 HETATM 122 H UNK 0 8.646 3.520 -2.159 0.00 0.00 H+0 HETATM 123 H UNK 0 9.858 2.560 -1.181 0.00 0.00 H+0 HETATM 124 H UNK 0 6.551 2.575 -1.435 0.00 0.00 H+0 HETATM 125 H UNK 0 6.485 1.828 1.509 0.00 0.00 H+0 HETATM 126 H UNK 0 3.611 2.566 2.003 0.00 0.00 H+0 HETATM 127 H UNK 0 2.707 0.509 2.789 0.00 0.00 H+0 HETATM 128 H UNK 0 4.468 0.539 2.878 0.00 0.00 H+0 HETATM 129 H UNK 0 5.710 -1.171 1.647 0.00 0.00 H+0 HETATM 130 H UNK 0 5.657 -3.361 0.537 0.00 0.00 H+0 HETATM 131 H UNK 0 3.517 -4.279 -0.246 0.00 0.00 H+0 HETATM 132 H UNK 0 1.469 -2.975 0.082 0.00 0.00 H+0 HETATM 133 H UNK 0 1.492 -0.803 1.151 0.00 0.00 H+0 HETATM 134 H UNK 0 2.360 1.402 -0.455 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.310 1.956 -0.347 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.299 4.144 -0.015 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.212 4.476 1.370 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.606 4.076 -2.216 0.00 0.00 H+0 HETATM 139 H UNK 0 1.100 4.720 -3.882 0.00 0.00 H+0 HETATM 140 H UNK 0 3.361 5.381 -3.212 0.00 0.00 H+0 HETATM 141 H UNK 0 3.966 5.405 -0.819 0.00 0.00 H+0 HETATM 142 H UNK 0 2.245 4.773 0.864 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.857 1.763 2.503 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.128 0.754 1.611 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.586 1.691 4.145 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.039 0.377 3.083 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.411 -1.465 3.995 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.388 -1.476 1.835 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.926 -2.450 3.218 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.855 -4.466 0.666 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.481 -2.029 0.261 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.203 -1.215 -0.393 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.744 -2.509 -1.380 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.802 -2.844 -2.749 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.801 -3.916 -1.246 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.580 -1.172 -1.890 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.143 -0.159 -2.055 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.321 -1.668 -3.098 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.520 -3.530 -2.862 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.560 -3.737 -1.226 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.770 -2.275 -0.435 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.542 -0.245 -2.659 0.00 0.00 H+0 HETATM 163 H UNK 0 -12.678 -0.819 -2.115 0.00 0.00 H+0 HETATM 164 H UNK 0 -12.520 -2.807 -3.444 0.00 0.00 H+0 HETATM 165 H UNK 0 -11.769 -3.752 -2.077 0.00 0.00 H+0 HETATM 166 H UNK 0 -14.726 -1.995 -3.148 0.00 0.00 H+0 HETATM 167 H UNK 0 -16.988 -2.488 -2.295 0.00 0.00 H+0 HETATM 168 H UNK 0 -17.287 -4.057 -0.368 0.00 0.00 H+0 HETATM 169 H UNK 0 -15.328 -5.112 0.669 0.00 0.00 H+0 HETATM 170 H UNK 0 -13.125 -4.588 -0.242 0.00 0.00 H+0 HETATM 171 H UNK 0 -14.536 -1.296 1.362 0.00 0.00 H+0 HETATM 172 H UNK 0 -13.117 -1.169 2.516 0.00 0.00 H+0 HETATM 173 H UNK 0 -15.108 0.744 1.995 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.549 1.023 2.926 0.00 0.00 H+0 HETATM 175 H UNK 0 -14.258 1.638 -0.002 0.00 0.00 H+0 HETATM 176 H UNK 0 -13.240 2.521 1.233 0.00 0.00 H+0 HETATM 177 H UNK 0 -12.146 0.937 -0.708 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.332 0.079 1.649 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.827 0.604 -0.772 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.870 2.517 -1.297 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.140 2.780 -1.267 0.00 0.00 H+0 HETATM 182 H UNK 0 -10.093 3.883 0.857 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.140 3.798 1.000 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.730 5.394 0.561 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.367 4.697 2.036 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.319 5.980 -0.361 0.00 0.00 H+0 HETATM 187 H UNK 0 -10.695 5.003 -0.950 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.057 4.916 -1.798 0.00 0.00 H+0 HETATM 189 H UNK 0 -6.436 -0.214 1.795 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.593 0.595 3.912 0.00 0.00 H+0 HETATM 191 H UNK 0 -8.704 2.469 2.800 0.00 0.00 H+0 HETATM 192 H UNK 0 -8.104 2.532 4.454 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.847 0.968 3.897 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.543 3.444 1.915 0.00 0.00 H+0 HETATM 195 H UNK 0 8.701 1.236 -2.729 0.00 0.00 H+0 HETATM 196 H UNK 0 8.534 -1.420 -1.313 0.00 0.00 H+0 HETATM 197 H UNK 0 7.187 -1.617 -3.260 0.00 0.00 H+0 HETATM 198 H UNK 0 8.742 -2.445 -3.615 0.00 0.00 H+0 HETATM 199 H UNK 0 10.430 -1.312 -5.436 0.00 0.00 H+0 HETATM 200 H UNK 0 10.079 0.547 -7.209 0.00 0.00 H+0 HETATM 201 H UNK 0 7.833 1.793 -6.625 0.00 0.00 H+0 HETATM 202 H UNK 0 10.430 -2.335 -0.772 0.00 0.00 H+0 HETATM 203 H UNK 0 12.869 -2.188 -2.297 0.00 0.00 H+0 HETATM 204 H UNK 0 12.802 0.228 -1.702 0.00 0.00 H+0 HETATM 205 H UNK 0 12.615 -0.239 0.013 0.00 0.00 H+0 HETATM 206 H UNK 0 14.672 -0.858 1.191 0.00 0.00 H+0 HETATM 207 H UNK 0 17.133 -0.952 1.244 0.00 0.00 H+0 HETATM 208 H UNK 0 18.458 -0.715 -0.858 0.00 0.00 H+0 HETATM 209 H UNK 0 17.260 -0.382 -2.971 0.00 0.00 H+0 HETATM 210 H UNK 0 14.756 -0.281 -2.980 0.00 0.00 H+0 HETATM 211 H UNK 0 14.525 -3.890 -0.734 0.00 0.00 H+0 HETATM 212 H UNK 0 14.637 -5.365 1.002 0.00 0.00 H+0 HETATM 213 H UNK 0 12.580 -7.150 2.398 0.00 0.00 H+0 HETATM 214 H UNK 0 13.730 -2.774 2.323 0.00 0.00 H+0 HETATM 215 H UNK 0 15.888 -3.545 1.160 0.00 0.00 H+0 HETATM 216 H UNK 0 16.351 -4.305 3.980 0.00 0.00 H+0 CONECT 1 2 115 116 117 CONECT 2 1 3 118 119 CONECT 3 2 4 5 120 CONECT 4 3 121 122 123 CONECT 5 3 6 82 124 CONECT 6 5 7 125 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 126 CONECT 10 9 11 127 128 CONECT 11 10 12 16 CONECT 12 11 13 129 CONECT 13 12 14 130 CONECT 14 13 15 131 CONECT 15 14 16 132 CONECT 16 15 11 133 CONECT 17 9 18 134 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 28 135 CONECT 21 20 22 136 137 CONECT 22 21 23 27 CONECT 23 22 24 138 CONECT 24 23 25 139 CONECT 25 24 26 140 CONECT 26 25 27 141 CONECT 27 26 22 142 CONECT 28 20 29 143 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 81 144 CONECT 32 31 33 145 146 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 147 CONECT 36 35 37 148 149 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 150 CONECT 40 39 41 44 151 CONECT 41 40 42 43 152 CONECT 42 41 153 154 155 CONECT 43 41 156 157 158 CONECT 44 40 45 46 CONECT 45 44 CONECT 46 44 47 159 CONECT 47 46 48 160 161 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 162 CONECT 51 50 52 59 163 CONECT 52 51 53 164 165 CONECT 53 52 54 58 CONECT 54 53 55 166 CONECT 55 54 56 167 CONECT 56 55 57 168 CONECT 57 56 58 169 CONECT 58 57 53 170 CONECT 59 51 60 61 CONECT 60 59 CONECT 61 59 62 65 CONECT 62 61 63 171 172 CONECT 63 62 64 173 174 CONECT 64 63 65 175 176 CONECT 65 64 66 61 177 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 178 CONECT 69 68 70 74 179 CONECT 70 69 71 180 181 CONECT 71 70 72 73 182 CONECT 72 71 183 184 185 CONECT 73 71 186 187 188 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 77 189 CONECT 77 76 78 79 190 CONECT 78 77 191 192 193 CONECT 79 77 80 81 CONECT 80 79 CONECT 81 79 31 194 CONECT 82 5 83 84 CONECT 83 82 CONECT 84 82 85 195 CONECT 85 84 86 92 196 CONECT 86 85 87 197 198 CONECT 87 86 88 91 CONECT 88 87 89 199 CONECT 89 88 90 200 CONECT 90 89 91 201 CONECT 91 90 87 CONECT 92 85 93 94 CONECT 93 92 CONECT 94 92 95 202 CONECT 95 94 96 103 203 CONECT 96 95 97 204 205 CONECT 97 96 98 102 CONECT 98 97 99 206 CONECT 99 98 100 207 CONECT 100 99 101 208 CONECT 101 100 102 209 CONECT 102 101 97 210 CONECT 103 95 104 105 CONECT 104 103 CONECT 105 103 106 211 CONECT 106 105 107 110 212 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 213 CONECT 110 106 111 112 214 CONECT 111 110 215 CONECT 112 110 113 114 CONECT 113 112 CONECT 114 112 216 CONECT 115 1 CONECT 116 1 CONECT 117 1 CONECT 118 2 CONECT 119 2 CONECT 120 3 CONECT 121 4 CONECT 122 4 CONECT 123 4 CONECT 124 5 CONECT 125 6 CONECT 126 9 CONECT 127 10 CONECT 128 10 CONECT 129 12 CONECT 130 13 CONECT 131 14 CONECT 132 15 CONECT 133 16 CONECT 134 17 CONECT 135 20 CONECT 136 21 CONECT 137 21 CONECT 138 23 CONECT 139 24 CONECT 140 25 CONECT 141 26 CONECT 142 27 CONECT 143 28 CONECT 144 31 CONECT 145 32 CONECT 146 32 CONECT 147 35 CONECT 148 36 CONECT 149 36 CONECT 150 39 CONECT 151 40 CONECT 152 41 CONECT 153 42 CONECT 154 42 CONECT 155 42 CONECT 156 43 CONECT 157 43 CONECT 158 43 CONECT 159 46 CONECT 160 47 CONECT 161 47 CONECT 162 50 CONECT 163 51 CONECT 164 52 CONECT 165 52 CONECT 166 54 CONECT 167 55 CONECT 168 56 CONECT 169 57 CONECT 170 58 CONECT 171 62 CONECT 172 62 CONECT 173 63 CONECT 174 63 CONECT 175 64 CONECT 176 64 CONECT 177 65 CONECT 178 68 CONECT 179 69 CONECT 180 70 CONECT 181 70 CONECT 182 71 CONECT 183 72 CONECT 184 72 CONECT 185 72 CONECT 186 73 CONECT 187 73 CONECT 188 73 CONECT 189 76 CONECT 190 77 CONECT 191 78 CONECT 192 78 CONECT 193 78 CONECT 194 81 CONECT 195 84 CONECT 196 85 CONECT 197 86 CONECT 198 86 CONECT 199 88 CONECT 200 89 CONECT 201 90 CONECT 202 94 CONECT 203 95 CONECT 204 96 CONECT 205 96 CONECT 206 98 CONECT 207 99 CONECT 208 100 CONECT 209 101 CONECT 210 102 CONECT 211 105 CONECT 212 106 CONECT 213 109 CONECT 214 110 CONECT 215 111 CONECT 216 114 MASTER 0 0 0 0 0 0 0 0 216 0 444 0 END SMILES for NP0019074 (Canucin A)[H]OC(=O)[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C([H])=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H] INCHI for NP0019074 (Canucin A)InChI=1S/C79H102N16O19/c1-8-45(6)64(76(109)91-56(37-51-39-80-42-83-51)70(103)89-55(35-49-26-17-11-18-27-49)73(106)94-65(78(111)112)66(99)79(113)114)93-72(105)54(34-48-24-15-10-16-25-48)88-69(102)53(33-47-22-13-9-14-23-47)87-71(104)57-38-60(96)81-40-62(98)92-63(44(4)5)75(108)82-41-61(97)85-58(36-50-28-19-12-20-29-50)77(110)95-31-21-30-59(95)74(107)90-52(32-43(2)3)68(101)84-46(7)67(100)86-57/h9-20,22-29,39,42-46,52-59,63-66,99H,8,21,30-38,40-41H2,1-7H3,(H,80,83)(H,81,96)(H,82,108)(H,84,101)(H,85,97)(H,86,100)(H,87,104)(H,88,102)(H,89,103)(H,90,107)(H,91,109)(H,92,98)(H,93,105)(H,94,106)(H,111,112)(H,113,114)/t45-,46+,52-,53-,54-,55-,56-,57+,58-,59-,63-,64-,65-,66-/m0/s1 3D Structure for NP0019074 (Canucin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H102N16O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1579.7780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1578.75072 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(3S,6R,9R,16S,22S,27aS)-22-benzyl-6-methyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23-octaoxo-16-(propan-2-yl)-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-3-hydroxybutanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(3S,6R,9R,16S,22S,27aS)-22-benzyl-16-isopropyl-6-methyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-3-hydroxybutanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@H](O)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H102N16O19/c1-8-45(6)64(76(109)91-56(37-51-39-80-42-83-51)70(103)89-55(35-49-26-17-11-18-27-49)73(106)94-65(78(111)112)66(99)79(113)114)93-72(105)54(34-48-24-15-10-16-25-48)88-69(102)53(33-47-22-13-9-14-23-47)87-71(104)57-38-60(96)81-40-62(98)92-63(44(4)5)75(108)82-41-61(97)85-58(36-50-28-19-12-20-29-50)77(110)95-31-21-30-59(95)74(107)90-52(32-43(2)3)68(101)84-46(7)67(100)86-57/h9-20,22-29,39,42-46,52-59,63-66,99H,8,21,30-38,40-41H2,1-7H3,(H,80,83)(H,81,96)(H,82,108)(H,84,101)(H,85,97)(H,86,100)(H,87,104)(H,88,102)(H,89,103)(H,90,107)(H,91,109)(H,92,98)(H,93,105)(H,94,106)(H,111,112)(H,113,114)/t45-,46+,52-,53-,54-,55-,56-,57+,58-,59-,63-,64-,65-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LMLVQFIPOUUKJQ-XBVPPFJUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027164 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683563 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
