Showing NP-Card for Curvopeptin-3 (NP0011021)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:48:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011021 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Curvopeptin-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Curvopeptin-3 is found in Thermomonospora curvata. It was first documented in 2012 (PMID: 22907786). Based on a literature review very few articles have been published on 2-(2-{24-[3-({6-amino-2-[(2-{[(24-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl)(hydroxy)methylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]-1-hydroxyhexylidene}amino)-2-oxo-4-phenylbutanamido]-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl}-2-oxoethyl)-4-methylpentanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011021 (Curvopeptin-3)
Mrv1652307012121353D
330333 0 0 0 0 999 V2000
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M END
3D MOL for NP0011021 (Curvopeptin-3)
RDKit 3D
330333 0 0 0 0 0 0 0 0999 V2000
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155323 1 0
155324 1 0
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159326 1 6
160327 1 0
160328 1 0
160329 1 0
161330 1 0
M END
3D SDF for NP0011021 (Curvopeptin-3)
Mrv1652307012121353D
330333 0 0 0 0 999 V2000
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0.8028 6.0555 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 6.4829 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 2.9246 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6573 2.1585 3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 3.7351 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 1.8951 4.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0904 2.8282 6.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 5.1413 6.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2610 6.6058 5.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 5.7896 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 3.7957 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5674 -0.1725 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -1.0297 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 0.5227 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9583 -0.0706 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0447 1.9769 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0810 -0.1295 3.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 1.3408 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 3.2085 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1979 3.6153 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2473 4.4268 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5274 4.9586 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8943 6.1141 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2462 4.5229 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 5.4681 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9097 6.6241 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 5.7515 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6896 2.6876 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2752 -0.4225 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2163 0.2466 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5692 -1.3832 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4639 1.0035 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9345 -1.6701 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5632 -0.0213 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9453 -0.2565 3.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8637 0.0462 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5527 -1.1573 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7656 -1.4629 3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1257 -1.2174 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0645 2.1293 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0070 1.7941 -5.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7533 3.0781 -4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2460 2.7538 -3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6384 5.3207 -3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7882 3.9978 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3965 4.6175 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5257 4.3412 -5.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1084 3.4912 -5.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6646 4.9985 -4.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1721 0.2383 -5.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 2.7152 -3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 1.5442 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4160 -0.5106 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 -1.3634 -4.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1827 -3.8249 -4.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 -3.4176 -5.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 -2.3246 -6.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -4.0639 -3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
6 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
35 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
43 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
52 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
73 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
69 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
83 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
91 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
99103 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 2 3 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
111119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
122123 1 0 0 0 0
122124 1 0 0 0 0
124125 1 0 0 0 0
125126 2 0 0 0 0
31127 1 0 0 0 0
127128 1 0 0 0 0
128129 2 0 0 0 0
128130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
132134 1 0 0 0 0
130135 1 0 0 0 0
135136 1 0 0 0 0
136137 2 0 0 0 0
136138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
140142 1 0 0 0 0
138143 1 0 0 0 0
143144 1 0 0 0 0
144145 2 0 0 0 0
144146 1 0 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
148150 1 0 0 0 0
146151 1 0 0 0 0
151152 1 0 0 0 0
152153 2 0 0 0 0
152154 1 0 0 0 0
154155 2 3 0 0 0
154156 1 0 0 0 0
156157 1 0 0 0 0
157158 2 0 0 0 0
157159 1 0 0 0 0
159160 1 0 0 0 0
159161 1 0 0 0 0
161162 1 0 0 0 0
162163 2 0 0 0 0
162 2 1 0 0 0 0
59 54 1 0 0 0 0
125 65 1 0 0 0 0
118113 1 0 0 0 0
1164 1 0 0 0 0
1165 1 0 0 0 0
3166 1 0 0 0 0
6167 1 6 0 0 0
7168 1 0 0 0 0
10169 1 1 0 0 0
11170 1 0 0 0 0
11171 1 0 0 0 0
12172 1 1 0 0 0
13173 1 0 0 0 0
13174 1 0 0 0 0
13175 1 0 0 0 0
14176 1 0 0 0 0
14177 1 0 0 0 0
14178 1 0 0 0 0
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22183 1 0 0 0 0
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26185 1 0 0 0 0
26186 1 0 0 0 0
27187 1 0 0 0 0
27188 1 0 0 0 0
28189 1 0 0 0 0
28190 1 0 0 0 0
30191 1 0 0 0 0
30192 1 0 0 0 0
31193 1 6 0 0 0
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43200 1 1 0 0 0
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45203 1 0 0 0 0
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48210 1 0 0 0 0
51211 1 0 0 0 0
52212 1 6 0 0 0
53213 1 0 0 0 0
53214 1 0 0 0 0
55215 1 0 0 0 0
56216 1 0 0 0 0
57217 1 0 0 0 0
58218 1 0 0 0 0
59219 1 0 0 0 0
64220 1 0 0 0 0
65221 1 6 0 0 0
66222 1 0 0 0 0
66223 1 0 0 0 0
68224 1 0 0 0 0
68225 1 0 0 0 0
69226 1 6 0 0 0
72227 1 0 0 0 0
72228 1 0 0 0 0
73229 1 1 0 0 0
74230 1 0 0 0 0
74231 1 0 0 0 0
75232 1 6 0 0 0
76233 1 0 0 0 0
76234 1 0 0 0 0
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80239 1 0 0 0 0
81240 1 0 0 0 0
82241 1 0 0 0 0
82242 1 0 0 0 0
83243 1 6 0 0 0
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84245 1 0 0 0 0
85246 1 1 0 0 0
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88253 1 0 0 0 0
91254 1 1 0 0 0
92255 1 0 0 0 0
92256 1 0 0 0 0
93257 1 1 0 0 0
94258 1 0 0 0 0
94259 1 0 0 0 0
94260 1 0 0 0 0
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96264 1 0 0 0 0
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100266 1 6 0 0 0
101267 1 0 0 0 0
101268 1 0 0 0 0
101269 1 0 0 0 0
102270 1 0 0 0 0
103271 1 0 0 0 0
107272 1 0 0 0 0
107273 1 0 0 0 0
108274 1 0 0 0 0
111275 1 6 0 0 0
112276 1 0 0 0 0
112277 1 0 0 0 0
114278 1 0 0 0 0
115279 1 0 0 0 0
116280 1 0 0 0 0
117281 1 0 0 0 0
118282 1 0 0 0 0
119283 1 0 0 0 0
122284 1 6 0 0 0
123285 1 0 0 0 0
123286 1 0 0 0 0
123287 1 0 0 0 0
124288 1 0 0 0 0
127289 1 0 0 0 0
130290 1 6 0 0 0
131291 1 0 0 0 0
131292 1 0 0 0 0
132293 1 1 0 0 0
133294 1 0 0 0 0
133295 1 0 0 0 0
133296 1 0 0 0 0
134297 1 0 0 0 0
134298 1 0 0 0 0
134299 1 0 0 0 0
135300 1 0 0 0 0
138301 1 1 0 0 0
139302 1 0 0 0 0
139303 1 0 0 0 0
140304 1 6 0 0 0
141305 1 0 0 0 0
141306 1 0 0 0 0
141307 1 0 0 0 0
142308 1 0 0 0 0
142309 1 0 0 0 0
142310 1 0 0 0 0
143311 1 0 0 0 0
146312 1 1 0 0 0
147313 1 0 0 0 0
147314 1 0 0 0 0
148315 1 1 0 0 0
149316 1 0 0 0 0
149317 1 0 0 0 0
149318 1 0 0 0 0
150319 1 0 0 0 0
150320 1 0 0 0 0
150321 1 0 0 0 0
151322 1 0 0 0 0
155323 1 0 0 0 0
155324 1 0 0 0 0
156325 1 0 0 0 0
159326 1 6 0 0 0
160327 1 0 0 0 0
160328 1 0 0 0 0
160329 1 0 0 0 0
161330 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011021
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])N([H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])SC1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C109H167N23O29S2/c1-53(2)35-68(109(160)161)44-84(134)80-49-162-51-82(105(156)117-63(18)93(144)123-77(43-67-31-25-22-26-32-67)96(147)115-64(19)94(145)132-88(65(20)133)107(158)128-72(37-55(5)6)97(148)118-69(48-112-80)36-54(3)4)131-108(159)89(140)71(42-66-29-23-21-24-30-66)121-95(146)70(33-27-28-34-110)120-103(154)79(46-87(138)139)127-106(157)83-52-163-50-81(129-100(151)76(41-59(13)14)126-102(153)78(45-86(136)137)119-85(135)47-111)104(155)116-61(16)91(142)113-60(15)90(141)114-62(17)92(143)122-73(38-56(7)8)98(149)124-74(39-57(9)10)99(150)125-75(40-58(11)12)101(152)130-83/h21-26,29-32,53-60,63,65,68-83,88,112,133H,16-17,19,27-28,33-52,110-111H2,1-15,18,20H3,(H,113,142)(H,114,141)(H,115,147)(H,116,155)(H,117,156)(H,118,148)(H,119,135)(H,120,154)(H,121,146)(H,122,143)(H,123,144)(H,124,149)(H,125,150)(H,126,153)(H,127,157)(H,128,158)(H,129,151)(H,130,152)(H,131,159)(H,132,145)(H,136,137)(H,138,139)(H,160,161)/t60-,63+,65+,68-,69+,70-,71+,72-,73-,74+,75-,76+,77-,78+,79-,80-,81+,82+,83-,88-/m1/s1
> <INCHI_KEY>
HKLNUHNYFDXFFR-UHFFFAOYSA-N
> <FORMULA>
C109H167N23O29S2
> <MOLECULAR_WEIGHT>
2327.79
> <EXACT_MASS>
2326.174148797
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
330
> <JCHEM_AVERAGE_POLARIZABILITY>
241.69546061960673
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{2-[(3S,6S,9R,12R,18R,21S,24R)-24-{3-[(2R)-6-amino-2-[(2R)-2-{[(3S,6R,9S,12R,18R,24R)-24-[(2S)-2-[2-(2-aminoacetamido)-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido}-18-benzyl-12-[(1S)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid
> <JCHEM_LOGP>
-8.650220933535065
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.8307671633704063
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3034639558492533
> <JCHEM_PKA_STRONGEST_BASIC>
9.994671194514787
> <JCHEM_POLAR_SURFACE_AREA>
812.34
> <JCHEM_REFRACTIVITY>
596.818
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{2-[(3S,6S,9R,12R,18R,21S,24R)-24-{3-[(2R)-6-amino-2-[(2R)-2-{[(3S,6R,9S,12R,18R,24R)-24-[(2S)-2-[2-(2-aminoacetamido)-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido}-18-benzyl-12-[(1S)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011021 (Curvopeptin-3)
RDKit 3D
330333 0 0 0 0 0 0 0 0999 V2000
0.1174 -1.2401 -3.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 -1.5608 -3.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 -0.5990 -2.2287 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 -0.5150 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9818 -0.5663 -0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 -0.3650 0.2416 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5465 -1.0258 1.4089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1582 -2.1418 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 -2.9446 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -2.2977 3.4508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9758 -3.1054 3.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 -3.0881 5.4674 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3310 -4.0100 5.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 -1.6672 5.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 -2.6324 3.9691 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 -3.6821 4.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0199 -4.5843 5.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 -3.7418 5.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3050 -4.3866 4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0899 -5.8593 4.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 -6.6084 4.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8589 -6.4557 4.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -2.6018 6.1850 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 -2.6591 7.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011021 (Curvopeptin-3)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 0.117 -1.240 -3.941 0.00 0.00 C+0 HETATM 2 C UNK 0 1.160 -1.561 -3.132 0.00 0.00 C+0 HETATM 3 N UNK 0 1.636 -0.599 -2.229 0.00 0.00 N+0 HETATM 4 C UNK 0 1.788 -0.515 -0.818 0.00 0.00 C+0 HETATM 5 O UNK 0 2.982 -0.566 -0.427 0.00 0.00 O+0 HETATM 6 C UNK 0 0.803 -0.365 0.242 0.00 0.00 C+0 HETATM 7 N UNK 0 0.547 -1.026 1.409 0.00 0.00 N+0 HETATM 8 C UNK 0 -0.158 -2.142 1.942 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.764 -2.945 1.254 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.163 -2.298 3.451 0.00 0.00 C+0 HETATM 11 C UNK 0 0.976 -3.105 3.976 0.00 0.00 C+0 HETATM 12 C UNK 0 1.160 -3.088 5.467 0.00 0.00 C+0 HETATM 13 C UNK 0 2.331 -4.010 5.842 0.00 0.00 C+0 HETATM 14 C UNK 0 1.810 -1.667 5.825 0.00 0.00 C+0 HETATM 15 N UNK 0 -1.439 -2.632 3.969 0.00 0.00 N+0 HETATM 16 C UNK 0 -1.809 -3.682 4.827 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.020 -4.584 5.203 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.176 -3.742 5.378 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.305 -4.387 4.701 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.090 -5.859 4.529 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.088 -6.608 4.262 0.00 0.00 O+0 HETATM 22 O UNK 0 -2.859 -6.456 4.647 0.00 0.00 O+0 HETATM 23 N UNK 0 -3.499 -2.602 6.185 0.00 0.00 N+0 HETATM 24 C UNK 0 -3.821 -2.659 7.541 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.868 -3.741 8.166 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.115 -1.400 8.314 0.00 0.00 C+0 HETATM 27 N UNK 0 -4.378 -1.688 9.727 0.00 0.00 N+0 HETATM 28 C UNK 0 1.228 1.112 0.763 0.00 0.00 C+0 HETATM 29 S UNK 0 2.951 1.079 1.209 0.00 0.00 S+0 HETATM 30 C UNK 0 3.558 -0.188 2.267 0.00 0.00 C+0 HETATM 31 C UNK 0 5.070 -0.450 2.143 0.00 0.00 C+0 HETATM 32 C UNK 0 5.375 -1.944 2.189 0.00 0.00 C+0 HETATM 33 O UNK 0 6.229 -2.370 3.007 0.00 0.00 O+0 HETATM 34 N UNK 0 4.729 -2.819 1.328 0.00 0.00 N+0 HETATM 35 C UNK 0 4.685 -4.168 0.968 0.00 0.00 C+0 HETATM 36 C UNK 0 5.267 -4.599 -0.335 0.00 0.00 C+0 HETATM 37 C UNK 0 6.725 -4.302 -0.394 0.00 0.00 C+0 HETATM 38 O UNK 0 7.359 -3.653 0.469 0.00 0.00 O+0 HETATM 39 O UNK 0 7.476 -4.781 -1.494 0.00 0.00 O+0 HETATM 40 C UNK 0 3.369 -4.862 1.185 0.00 0.00 C+0 HETATM 41 O UNK 0 2.962 -4.776 2.375 0.00 0.00 O+0 HETATM 42 N UNK 0 2.610 -5.547 0.224 0.00 0.00 N+0 HETATM 43 C UNK 0 1.340 -6.170 0.702 0.00 0.00 C+0 HETATM 44 C UNK 0 1.705 -7.675 0.774 0.00 0.00 C+0 HETATM 45 C UNK 0 0.706 -8.573 1.376 0.00 0.00 C+0 HETATM 46 C UNK 0 0.527 -8.277 2.861 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.419 -9.251 3.517 0.00 0.00 C+0 HETATM 48 N UNK 0 -1.747 -9.222 2.980 0.00 0.00 N+0 HETATM 49 C UNK 0 0.256 -6.050 -0.300 0.00 0.00 C+0 HETATM 50 O UNK 0 0.625 -6.187 -1.521 0.00 0.00 O+0 HETATM 51 N UNK 0 -1.107 -5.816 -0.108 0.00 0.00 N+0 HETATM 52 C UNK 0 -2.188 -5.700 -1.019 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.212 -6.749 -1.184 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.119 -7.194 -0.175 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.358 -6.648 0.003 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.230 -7.170 0.923 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.936 -8.271 1.725 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.658 -8.828 1.538 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.807 -8.274 0.607 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.550 -4.383 -1.537 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.171 -3.945 -2.643 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.410 -3.386 -0.748 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.575 -3.715 0.379 0.00 0.00 O+0 HETATM 64 N UNK 0 -3.830 -2.223 -1.439 0.00 0.00 N+0 HETATM 65 C UNK 0 -4.306 -1.018 -1.861 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.701 -0.473 -1.523 0.00 0.00 C+0 HETATM 67 S UNK 0 -5.502 1.331 -1.639 0.00 0.00 S+0 HETATM 68 C UNK 0 -6.646 2.387 -0.855 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.363 3.851 -1.323 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.216 4.822 -0.564 0.00 0.00 C+0 HETATM 71 O UNK 0 -8.150 4.467 0.085 0.00 0.00 O+0 HETATM 72 C UNK 0 -6.782 6.260 -0.746 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.637 7.214 -0.038 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.514 7.203 1.447 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.111 7.577 1.895 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.788 8.975 1.386 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.971 7.605 3.386 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.771 8.537 -0.680 0.00 0.00 C+0 HETATM 79 O UNK 0 -7.237 8.761 -1.823 0.00 0.00 O+0 HETATM 80 O UNK 0 -8.466 9.555 -0.086 0.00 0.00 O+0 HETATM 81 N UNK 0 -6.771 3.910 -2.709 0.00 0.00 N+0 HETATM 82 C UNK 0 -8.128 4.166 -3.001 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.521 3.617 -4.377 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.748 2.133 -4.319 0.00 0.00 C+0 HETATM 85 C UNK 0 -9.857 1.750 -3.374 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.009 0.225 -3.334 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.226 2.256 -3.854 0.00 0.00 C+0 HETATM 88 N UNK 0 -7.617 4.038 -5.423 0.00 0.00 N+0 HETATM 89 C UNK 0 -6.240 4.047 -5.488 0.00 0.00 C+0 HETATM 90 O UNK 0 -5.662 5.157 -5.766 0.00 0.00 O+0 HETATM 91 C UNK 0 -5.292 2.893 -5.270 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.629 1.791 -6.253 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.865 0.549 -6.133 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.396 0.566 -6.292 0.00 0.00 C+0 HETATM 95 C UNK 0 -5.404 -0.423 -7.214 0.00 0.00 C+0 HETATM 96 N UNK 0 -3.929 3.352 -5.452 0.00 0.00 N+0 HETATM 97 C UNK 0 -3.099 4.061 -4.608 0.00 0.00 C+0 HETATM 98 O UNK 0 -2.588 5.177 -5.010 0.00 0.00 O+0 HETATM 99 C UNK 0 -2.649 3.760 -3.192 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.259 3.198 -3.432 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.498 2.767 -2.247 0.00 0.00 C+0 HETATM 102 O UNK 0 -0.521 4.149 -4.202 0.00 0.00 O+0 HETATM 103 N UNK 0 -2.708 4.984 -2.466 0.00 0.00 N+0 HETATM 104 C UNK 0 -1.767 5.842 -1.857 0.00 0.00 C+0 HETATM 105 O UNK 0 -1.474 6.891 -2.664 0.00 0.00 O+0 HETATM 106 C UNK 0 -1.063 5.828 -0.586 0.00 0.00 C+0 HETATM 107 C UNK 0 0.290 5.947 -0.696 0.00 0.00 C+0 HETATM 108 N UNK 0 -1.506 5.759 0.759 0.00 0.00 N+0 HETATM 109 C UNK 0 -2.474 4.970 1.421 0.00 0.00 C+0 HETATM 110 O UNK 0 -3.458 5.532 1.940 0.00 0.00 O+0 HETATM 111 C UNK 0 -2.485 3.495 1.602 0.00 0.00 C+0 HETATM 112 C UNK 0 -1.910 3.220 3.006 0.00 0.00 C+0 HETATM 113 C UNK 0 -2.688 3.778 4.104 0.00 0.00 C+0 HETATM 114 C UNK 0 -3.587 2.957 4.736 0.00 0.00 C+0 HETATM 115 C UNK 0 -4.358 3.438 5.770 0.00 0.00 C+0 HETATM 116 C UNK 0 -4.261 4.738 6.198 0.00 0.00 C+0 HETATM 117 C UNK 0 -3.343 5.582 5.547 0.00 0.00 C+0 HETATM 118 C UNK 0 -2.563 5.087 4.501 0.00 0.00 C+0 HETATM 119 N UNK 0 -3.884 3.049 1.581 0.00 0.00 N+0 HETATM 120 C UNK 0 -4.329 1.742 1.577 0.00 0.00 C+0 HETATM 121 O UNK 0 -5.310 1.399 2.348 0.00 0.00 O+0 HETATM 122 C UNK 0 -3.806 0.609 0.767 0.00 0.00 C+0 HETATM 123 C UNK 0 -2.640 -0.043 1.500 0.00 0.00 C+0 HETATM 124 N UNK 0 -3.378 0.963 -0.543 0.00 0.00 N+0 HETATM 125 C UNK 0 -3.353 0.145 -1.709 0.00 0.00 C+0 HETATM 126 O UNK 0 -2.570 0.340 -2.622 0.00 0.00 O+0 HETATM 127 N UNK 0 5.875 0.286 3.034 0.00 0.00 N+0 HETATM 128 C UNK 0 6.466 1.567 2.800 0.00 0.00 C+0 HETATM 129 O UNK 0 6.722 2.292 3.766 0.00 0.00 O+0 HETATM 130 C UNK 0 6.777 2.042 1.421 0.00 0.00 C+0 HETATM 131 C UNK 0 6.085 3.337 1.169 0.00 0.00 C+0 HETATM 132 C UNK 0 6.455 4.540 1.949 0.00 0.00 C+0 HETATM 133 C UNK 0 7.870 5.006 1.718 0.00 0.00 C+0 HETATM 134 C UNK 0 5.522 5.667 1.531 0.00 0.00 C+0 HETATM 135 N UNK 0 8.217 2.146 1.264 0.00 0.00 N+0 HETATM 136 C UNK 0 9.020 1.612 0.236 0.00 0.00 C+0 HETATM 137 O UNK 0 9.733 2.378 -0.435 0.00 0.00 O+0 HETATM 138 C UNK 0 9.073 0.165 -0.098 0.00 0.00 C+0 HETATM 139 C UNK 0 10.415 -0.329 0.529 0.00 0.00 C+0 HETATM 140 C UNK 0 10.451 -0.085 2.008 0.00 0.00 C+0 HETATM 141 C UNK 0 11.788 -0.602 2.524 0.00 0.00 C+0 HETATM 142 C UNK 0 9.359 -0.711 2.800 0.00 0.00 C+0 HETATM 143 N UNK 0 9.217 -0.139 -1.495 0.00 0.00 N+0 HETATM 144 C UNK 0 9.469 0.604 -2.623 0.00 0.00 C+0 HETATM 145 O UNK 0 10.647 0.474 -3.159 0.00 0.00 O+0 HETATM 146 C UNK 0 8.628 1.559 -3.384 0.00 0.00 C+0 HETATM 147 C UNK 0 9.476 2.434 -4.282 0.00 0.00 C+0 HETATM 148 C UNK 0 10.454 3.323 -3.637 0.00 0.00 C+0 HETATM 149 C UNK 0 9.810 4.358 -2.734 0.00 0.00 C+0 HETATM 150 C UNK 0 11.212 4.076 -4.713 0.00 0.00 C+0 HETATM 151 N UNK 0 7.730 0.877 -4.340 0.00 0.00 N+0 HETATM 152 C UNK 0 6.327 1.066 -4.404 0.00 0.00 C+0 HETATM 153 O UNK 0 5.778 1.534 -5.467 0.00 0.00 O+0 HETATM 154 C UNK 0 5.376 0.757 -3.304 0.00 0.00 C+0 HETATM 155 C UNK 0 4.560 1.719 -2.903 0.00 0.00 C+0 HETATM 156 N UNK 0 5.309 -0.536 -2.677 0.00 0.00 N+0 HETATM 157 C UNK 0 5.137 -1.782 -3.291 0.00 0.00 C+0 HETATM 158 O UNK 0 6.058 -2.643 -3.065 0.00 0.00 O+0 HETATM 159 C UNK 0 4.046 -2.257 -4.151 0.00 0.00 C+0 HETATM 160 C UNK 0 4.579 -2.987 -5.385 0.00 0.00 C+0 HETATM 161 N UNK 0 3.130 -3.185 -3.499 0.00 0.00 N+0 HETATM 162 C UNK 0 1.719 -2.890 -3.365 0.00 0.00 C+0 HETATM 163 O UNK 0 0.904 -3.850 -3.458 0.00 0.00 O+0 HETATM 164 H UNK 0 -0.346 -0.276 -3.907 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.294 -1.950 -4.662 0.00 0.00 H+0 HETATM 166 H UNK 0 1.987 0.312 -2.796 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.230 -0.181 -0.229 0.00 0.00 H+0 HETATM 168 H UNK 0 1.040 -0.525 2.290 0.00 0.00 H+0 HETATM 169 H UNK 0 0.063 -1.260 3.864 0.00 0.00 H+0 HETATM 170 H UNK 0 0.800 -4.206 3.749 0.00 0.00 H+0 HETATM 171 H UNK 0 1.893 -2.702 3.543 0.00 0.00 H+0 HETATM 172 H UNK 0 0.353 -3.111 6.142 0.00 0.00 H+0 HETATM 173 H UNK 0 2.124 -5.002 5.359 0.00 0.00 H+0 HETATM 174 H UNK 0 3.281 -3.665 5.363 0.00 0.00 H+0 HETATM 175 H UNK 0 2.412 -4.143 6.919 0.00 0.00 H+0 HETATM 176 H UNK 0 2.774 -1.648 5.295 0.00 0.00 H+0 HETATM 177 H UNK 0 1.999 -1.697 6.915 0.00 0.00 H+0 HETATM 178 H UNK 0 1.120 -0.883 5.539 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.234 -1.990 3.653 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.986 -4.596 6.264 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.607 -3.909 3.755 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.248 -4.348 5.359 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.622 -6.851 5.569 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.448 -1.669 5.682 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.980 -0.865 7.923 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.227 -0.744 8.224 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.549 -2.691 9.836 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.537 -1.398 10.300 0.00 0.00 H+0 HETATM 189 H UNK 0 0.584 1.272 1.622 0.00 0.00 H+0 HETATM 190 H UNK 0 1.079 1.716 -0.118 0.00 0.00 H+0 HETATM 191 H UNK 0 3.119 -1.177 2.229 0.00 0.00 H+0 HETATM 192 H UNK 0 3.453 0.173 3.340 0.00 0.00 H+0 HETATM 193 H UNK 0 5.381 -0.195 1.086 0.00 0.00 H+0 HETATM 194 H UNK 0 3.969 -2.284 0.731 0.00 0.00 H+0 HETATM 195 H UNK 0 5.399 -4.686 1.748 0.00 0.00 H+0 HETATM 196 H UNK 0 5.132 -5.661 -0.556 0.00 0.00 H+0 HETATM 197 H UNK 0 4.714 -4.023 -1.117 0.00 0.00 H+0 HETATM 198 H UNK 0 7.630 -5.777 -1.640 0.00 0.00 H+0 HETATM 199 H UNK 0 2.853 -5.638 -0.747 0.00 0.00 H+0 HETATM 200 H UNK 0 1.030 -5.869 1.678 0.00 0.00 H+0 HETATM 201 H UNK 0 2.738 -7.801 1.171 0.00 0.00 H+0 HETATM 202 H UNK 0 1.821 -7.961 -0.320 0.00 0.00 H+0 HETATM 203 H UNK 0 0.926 -9.647 1.234 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.286 -8.346 0.901 0.00 0.00 H+0 HETATM 205 H UNK 0 1.480 -8.306 3.423 0.00 0.00 H+0 HETATM 206 H UNK 0 0.111 -7.255 2.988 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.470 -9.058 4.605 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.054 -10.310 3.350 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.459 -9.635 3.617 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.059 -8.243 2.765 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.379 -5.680 0.924 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.500 -6.027 -2.036 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.739 -6.529 -2.178 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.592 -7.693 -1.542 0.00 0.00 H+0 HETATM 215 H UNK 0 -5.652 -5.800 -0.581 0.00 0.00 H+0 HETATM 216 H UNK 0 -7.233 -6.761 1.089 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.630 -8.680 2.438 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.389 -9.680 2.135 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.833 -8.787 0.523 0.00 0.00 H+0 HETATM 220 H UNK 0 -4.385 -1.894 -0.206 0.00 0.00 H+0 HETATM 221 H UNK 0 -4.454 -1.159 -3.024 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.446 -0.733 -2.361 0.00 0.00 H+0 HETATM 223 H UNK 0 -6.166 -0.844 -0.637 0.00 0.00 H+0 HETATM 224 H UNK 0 -7.729 2.166 -1.098 0.00 0.00 H+0 HETATM 225 H UNK 0 -6.632 2.463 0.234 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.333 4.062 -1.200 0.00 0.00 H+0 HETATM 227 H UNK 0 -6.757 6.511 -1.834 0.00 0.00 H+0 HETATM 228 H UNK 0 -5.693 6.343 -0.447 0.00 0.00 H+0 HETATM 229 H UNK 0 -8.745 6.725 -0.207 0.00 0.00 H+0 HETATM 230 H UNK 0 -8.262 7.904 1.889 0.00 0.00 H+0 HETATM 231 H UNK 0 -7.734 6.223 1.922 0.00 0.00 H+0 HETATM 232 H UNK 0 -5.444 6.839 1.457 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.772 9.279 1.809 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.631 8.920 0.308 0.00 0.00 H+0 HETATM 235 H UNK 0 -6.474 9.750 1.749 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.357 6.756 3.703 0.00 0.00 H+0 HETATM 237 H UNK 0 -5.428 8.532 3.676 0.00 0.00 H+0 HETATM 238 H UNK 0 -6.960 7.540 3.892 0.00 0.00 H+0 HETATM 239 H UNK 0 -9.052 10.166 -0.643 0.00 0.00 H+0 HETATM 240 H UNK 0 -6.121 4.638 -3.150 0.00 0.00 H+0 HETATM 241 H UNK 0 -8.286 5.280 -3.104 0.00 0.00 H+0 HETATM 242 H UNK 0 -8.785 3.759 -2.257 0.00 0.00 H+0 HETATM 243 H UNK 0 -9.534 4.080 -4.529 0.00 0.00 H+0 HETATM 244 H UNK 0 -9.127 1.865 -5.356 0.00 0.00 H+0 HETATM 245 H UNK 0 -7.826 1.563 -4.140 0.00 0.00 H+0 HETATM 246 H UNK 0 -9.750 2.058 -2.344 0.00 0.00 H+0 HETATM 247 H UNK 0 -10.598 -0.135 -4.183 0.00 0.00 H+0 HETATM 248 H UNK 0 -10.581 -0.050 -2.402 0.00 0.00 H+0 HETATM 249 H UNK 0 -9.018 -0.207 -3.200 0.00 0.00 H+0 HETATM 250 H UNK 0 -11.760 2.787 -3.009 0.00 0.00 H+0 HETATM 251 H UNK 0 -11.905 1.388 -4.077 0.00 0.00 H+0 HETATM 252 H UNK 0 -11.166 2.961 -4.681 0.00 0.00 H+0 HETATM 253 H UNK 0 -8.128 4.405 -6.305 0.00 0.00 H+0 HETATM 254 H UNK 0 -5.334 2.438 -4.295 0.00 0.00 H+0 HETATM 255 H UNK 0 -6.722 1.571 -6.257 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.427 2.217 -7.285 0.00 0.00 H+0 HETATM 257 H UNK 0 -5.095 -0.012 -5.176 0.00 0.00 H+0 HETATM 258 H UNK 0 -3.066 -0.521 -6.115 0.00 0.00 H+0 HETATM 259 H UNK 0 -2.839 1.099 -5.490 0.00 0.00 H+0 HETATM 260 H UNK 0 -3.014 0.761 -7.315 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.809 -1.359 -7.142 0.00 0.00 H+0 HETATM 262 H UNK 0 -6.454 -0.679 -7.045 0.00 0.00 H+0 HETATM 263 H UNK 0 -5.193 0.005 -8.225 0.00 0.00 H+0 HETATM 264 H UNK 0 -3.527 3.113 -6.416 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.297 3.006 -2.760 0.00 0.00 H+0 HETATM 266 H UNK 0 -1.375 2.345 -4.134 0.00 0.00 H+0 HETATM 267 H UNK 0 0.603 3.063 -2.336 0.00 0.00 H+0 HETATM 268 H UNK 0 -0.946 3.135 -1.335 0.00 0.00 H+0 HETATM 269 H UNK 0 -0.416 1.657 -2.113 0.00 0.00 H+0 HETATM 270 H UNK 0 0.285 3.681 -4.520 0.00 0.00 H+0 HETATM 271 H UNK 0 -3.726 5.349 -2.392 0.00 0.00 H+0 HETATM 272 H UNK 0 0.931 5.947 0.169 0.00 0.00 H+0 HETATM 273 H UNK 0 0.803 6.056 -1.632 0.00 0.00 H+0 HETATM 274 H UNK 0 -0.985 6.483 1.446 0.00 0.00 H+0 HETATM 275 H UNK 0 -1.902 2.925 0.912 0.00 0.00 H+0 HETATM 276 H UNK 0 -1.657 2.159 3.149 0.00 0.00 H+0 HETATM 277 H UNK 0 -0.896 3.735 3.058 0.00 0.00 H+0 HETATM 278 H UNK 0 -3.742 1.895 4.480 0.00 0.00 H+0 HETATM 279 H UNK 0 -5.090 2.828 6.305 0.00 0.00 H+0 HETATM 280 H UNK 0 -4.860 5.141 6.978 0.00 0.00 H+0 HETATM 281 H UNK 0 -3.261 6.606 5.845 0.00 0.00 H+0 HETATM 282 H UNK 0 -1.872 5.790 4.069 0.00 0.00 H+0 HETATM 283 H UNK 0 -4.621 3.796 1.562 0.00 0.00 H+0 HETATM 284 H UNK 0 -4.567 -0.173 0.712 0.00 0.00 H+0 HETATM 285 H UNK 0 -2.539 -1.030 1.031 0.00 0.00 H+0 HETATM 286 H UNK 0 -1.731 0.523 1.419 0.00 0.00 H+0 HETATM 287 H UNK 0 -2.958 -0.071 2.578 0.00 0.00 H+0 HETATM 288 H UNK 0 -3.045 1.977 -0.668 0.00 0.00 H+0 HETATM 289 H UNK 0 6.081 -0.130 3.987 0.00 0.00 H+0 HETATM 290 H UNK 0 6.443 1.341 0.640 0.00 0.00 H+0 HETATM 291 H UNK 0 4.961 3.208 1.366 0.00 0.00 H+0 HETATM 292 H UNK 0 6.198 3.615 0.076 0.00 0.00 H+0 HETATM 293 H UNK 0 6.247 4.427 3.058 0.00 0.00 H+0 HETATM 294 H UNK 0 8.527 4.959 2.591 0.00 0.00 H+0 HETATM 295 H UNK 0 7.894 6.114 1.430 0.00 0.00 H+0 HETATM 296 H UNK 0 8.246 4.523 0.791 0.00 0.00 H+0 HETATM 297 H UNK 0 4.478 5.468 1.892 0.00 0.00 H+0 HETATM 298 H UNK 0 5.910 6.624 1.932 0.00 0.00 H+0 HETATM 299 H UNK 0 5.463 5.752 0.433 0.00 0.00 H+0 HETATM 300 H UNK 0 8.690 2.688 2.067 0.00 0.00 H+0 HETATM 301 H UNK 0 8.275 -0.423 0.355 0.00 0.00 H+0 HETATM 302 H UNK 0 11.216 0.247 0.037 0.00 0.00 H+0 HETATM 303 H UNK 0 10.569 -1.383 0.331 0.00 0.00 H+0 HETATM 304 H UNK 0 10.464 1.004 2.251 0.00 0.00 H+0 HETATM 305 H UNK 0 11.934 -1.670 2.371 0.00 0.00 H+0 HETATM 306 H UNK 0 12.563 -0.021 1.939 0.00 0.00 H+0 HETATM 307 H UNK 0 11.945 -0.257 3.581 0.00 0.00 H+0 HETATM 308 H UNK 0 8.864 0.046 3.478 0.00 0.00 H+0 HETATM 309 H UNK 0 8.553 -1.157 2.223 0.00 0.00 H+0 HETATM 310 H UNK 0 9.766 -1.463 3.544 0.00 0.00 H+0 HETATM 311 H UNK 0 9.126 -1.217 -1.669 0.00 0.00 H+0 HETATM 312 H UNK 0 8.065 2.129 -2.640 0.00 0.00 H+0 HETATM 313 H UNK 0 10.007 1.794 -5.028 0.00 0.00 H+0 HETATM 314 H UNK 0 8.753 3.078 -4.860 0.00 0.00 H+0 HETATM 315 H UNK 0 11.246 2.754 -3.084 0.00 0.00 H+0 HETATM 316 H UNK 0 9.638 5.321 -3.306 0.00 0.00 H+0 HETATM 317 H UNK 0 8.788 3.998 -2.511 0.00 0.00 H+0 HETATM 318 H UNK 0 10.396 4.617 -1.858 0.00 0.00 H+0 HETATM 319 H UNK 0 10.526 4.341 -5.521 0.00 0.00 H+0 HETATM 320 H UNK 0 12.108 3.491 -5.080 0.00 0.00 H+0 HETATM 321 H UNK 0 11.665 4.999 -4.268 0.00 0.00 H+0 HETATM 322 H UNK 0 8.172 0.238 -5.032 0.00 0.00 H+0 HETATM 323 H UNK 0 4.545 2.715 -3.333 0.00 0.00 H+0 HETATM 324 H UNK 0 3.858 1.544 -2.078 0.00 0.00 H+0 HETATM 325 H UNK 0 5.416 -0.511 -1.612 0.00 0.00 H+0 HETATM 326 H UNK 0 3.502 -1.363 -4.549 0.00 0.00 H+0 HETATM 327 H UNK 0 5.183 -3.825 -4.991 0.00 0.00 H+0 HETATM 328 H UNK 0 3.692 -3.418 -5.887 0.00 0.00 H+0 HETATM 329 H UNK 0 5.113 -2.325 -6.062 0.00 0.00 H+0 HETATM 330 H UNK 0 3.533 -4.064 -3.147 0.00 0.00 H+0 CONECT 1 2 164 165 CONECT 2 1 3 162 CONECT 3 2 4 166 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 28 167 CONECT 7 6 8 168 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 169 CONECT 11 10 12 170 171 CONECT 12 11 13 14 172 CONECT 13 12 173 174 175 CONECT 14 12 176 177 178 CONECT 15 10 16 179 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 180 CONECT 19 18 20 181 182 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 183 CONECT 23 18 24 184 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 185 186 CONECT 27 26 187 188 CONECT 28 6 29 189 190 CONECT 29 28 30 CONECT 30 29 31 191 192 CONECT 31 30 32 127 193 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 194 CONECT 35 34 36 40 195 CONECT 36 35 37 196 197 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 198 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 199 CONECT 43 42 44 49 200 CONECT 44 43 45 201 202 CONECT 45 44 46 203 204 CONECT 46 45 47 205 206 CONECT 47 46 48 207 208 CONECT 48 47 209 210 CONECT 49 43 50 51 CONECT 50 49 CONECT 51 49 52 211 CONECT 52 51 53 60 212 CONECT 53 52 54 213 214 CONECT 54 53 55 59 CONECT 55 54 56 215 CONECT 56 55 57 216 CONECT 57 56 58 217 CONECT 58 57 59 218 CONECT 59 58 54 219 CONECT 60 52 61 62 CONECT 61 60 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 220 CONECT 65 64 66 125 221 CONECT 66 65 67 222 223 CONECT 67 66 68 CONECT 68 67 69 224 225 CONECT 69 68 70 81 226 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 227 228 CONECT 73 72 74 78 229 CONECT 74 73 75 230 231 CONECT 75 74 76 77 232 CONECT 76 75 233 234 235 CONECT 77 75 236 237 238 CONECT 78 73 79 80 CONECT 79 78 CONECT 80 78 239 CONECT 81 69 82 240 CONECT 82 81 83 241 242 CONECT 83 82 84 88 243 CONECT 84 83 85 244 245 CONECT 85 84 86 87 246 CONECT 86 85 247 248 249 CONECT 87 85 250 251 252 CONECT 88 83 89 253 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 96 254 CONECT 92 91 93 255 256 CONECT 93 92 94 95 257 CONECT 94 93 258 259 260 CONECT 95 93 261 262 263 CONECT 96 91 97 264 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 103 265 CONECT 100 99 101 102 266 CONECT 101 100 267 268 269 CONECT 102 100 270 CONECT 103 99 104 271 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 108 CONECT 107 106 272 273 CONECT 108 106 109 274 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 119 275 CONECT 112 111 113 276 277 CONECT 113 112 114 118 CONECT 114 113 115 278 CONECT 115 114 116 279 CONECT 116 115 117 280 CONECT 117 116 118 281 CONECT 118 117 113 282 CONECT 119 111 120 283 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 123 124 284 CONECT 123 122 285 286 287 CONECT 124 122 125 288 CONECT 125 124 126 65 CONECT 126 125 CONECT 127 31 128 289 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 131 135 290 CONECT 131 130 132 291 292 CONECT 132 131 133 134 293 CONECT 133 132 294 295 296 CONECT 134 132 297 298 299 CONECT 135 130 136 300 CONECT 136 135 137 138 CONECT 137 136 CONECT 138 136 139 143 301 CONECT 139 138 140 302 303 CONECT 140 139 141 142 304 CONECT 141 140 305 306 307 CONECT 142 140 308 309 310 CONECT 143 138 144 311 CONECT 144 143 145 146 CONECT 145 144 CONECT 146 144 147 151 312 CONECT 147 146 148 313 314 CONECT 148 147 149 150 315 CONECT 149 148 316 317 318 CONECT 150 148 319 320 321 CONECT 151 146 152 322 CONECT 152 151 153 154 CONECT 153 152 CONECT 154 152 155 156 CONECT 155 154 323 324 CONECT 156 154 157 325 CONECT 157 156 158 159 CONECT 158 157 CONECT 159 157 160 161 326 CONECT 160 159 327 328 329 CONECT 161 159 162 330 CONECT 162 161 163 2 CONECT 163 162 CONECT 164 1 CONECT 165 1 CONECT 166 3 CONECT 167 6 CONECT 168 7 CONECT 169 10 CONECT 170 11 CONECT 171 11 CONECT 172 12 CONECT 173 13 CONECT 174 13 CONECT 175 13 CONECT 176 14 CONECT 177 14 CONECT 178 14 CONECT 179 15 CONECT 180 18 CONECT 181 19 CONECT 182 19 CONECT 183 22 CONECT 184 23 CONECT 185 26 CONECT 186 26 CONECT 187 27 CONECT 188 27 CONECT 189 28 CONECT 190 28 CONECT 191 30 CONECT 192 30 CONECT 193 31 CONECT 194 34 CONECT 195 35 CONECT 196 36 CONECT 197 36 CONECT 198 39 CONECT 199 42 CONECT 200 43 CONECT 201 44 CONECT 202 44 CONECT 203 45 CONECT 204 45 CONECT 205 46 CONECT 206 46 CONECT 207 47 CONECT 208 47 CONECT 209 48 CONECT 210 48 CONECT 211 51 CONECT 212 52 CONECT 213 53 CONECT 214 53 CONECT 215 55 CONECT 216 56 CONECT 217 57 CONECT 218 58 CONECT 219 59 CONECT 220 64 CONECT 221 65 CONECT 222 66 CONECT 223 66 CONECT 224 68 CONECT 225 68 CONECT 226 69 CONECT 227 72 CONECT 228 72 CONECT 229 73 CONECT 230 74 CONECT 231 74 CONECT 232 75 CONECT 233 76 CONECT 234 76 CONECT 235 76 CONECT 236 77 CONECT 237 77 CONECT 238 77 CONECT 239 80 CONECT 240 81 CONECT 241 82 CONECT 242 82 CONECT 243 83 CONECT 244 84 CONECT 245 84 CONECT 246 85 CONECT 247 86 CONECT 248 86 CONECT 249 86 CONECT 250 87 CONECT 251 87 CONECT 252 87 CONECT 253 88 CONECT 254 91 CONECT 255 92 CONECT 256 92 CONECT 257 93 CONECT 258 94 CONECT 259 94 CONECT 260 94 CONECT 261 95 CONECT 262 95 CONECT 263 95 CONECT 264 96 CONECT 265 99 CONECT 266 100 CONECT 267 101 CONECT 268 101 CONECT 269 101 CONECT 270 102 CONECT 271 103 CONECT 272 107 CONECT 273 107 CONECT 274 108 CONECT 275 111 CONECT 276 112 CONECT 277 112 CONECT 278 114 CONECT 279 115 CONECT 280 116 CONECT 281 117 CONECT 282 118 CONECT 283 119 CONECT 284 122 CONECT 285 123 CONECT 286 123 CONECT 287 123 CONECT 288 124 CONECT 289 127 CONECT 290 130 CONECT 291 131 CONECT 292 131 CONECT 293 132 CONECT 294 133 CONECT 295 133 CONECT 296 133 CONECT 297 134 CONECT 298 134 CONECT 299 134 CONECT 300 135 CONECT 301 138 CONECT 302 139 CONECT 303 139 CONECT 304 140 CONECT 305 141 CONECT 306 141 CONECT 307 141 CONECT 308 142 CONECT 309 142 CONECT 310 142 CONECT 311 143 CONECT 312 146 CONECT 313 147 CONECT 314 147 CONECT 315 148 CONECT 316 149 CONECT 317 149 CONECT 318 149 CONECT 319 150 CONECT 320 150 CONECT 321 150 CONECT 322 151 CONECT 323 155 CONECT 324 155 CONECT 325 156 CONECT 326 159 CONECT 327 160 CONECT 328 160 CONECT 329 160 CONECT 330 161 MASTER 0 0 0 0 0 0 0 0 330 0 666 0 END SMILES for NP0011021 (Curvopeptin-3)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])N([H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])SC1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011021 (Curvopeptin-3)InChI=1S/C109H167N23O29S2/c1-53(2)35-68(109(160)161)44-84(134)80-49-162-51-82(105(156)117-63(18)93(144)123-77(43-67-31-25-22-26-32-67)96(147)115-64(19)94(145)132-88(65(20)133)107(158)128-72(37-55(5)6)97(148)118-69(48-112-80)36-54(3)4)131-108(159)89(140)71(42-66-29-23-21-24-30-66)121-95(146)70(33-27-28-34-110)120-103(154)79(46-87(138)139)127-106(157)83-52-163-50-81(129-100(151)76(41-59(13)14)126-102(153)78(45-86(136)137)119-85(135)47-111)104(155)116-61(16)91(142)113-60(15)90(141)114-62(17)92(143)122-73(38-56(7)8)98(149)124-74(39-57(9)10)99(150)125-75(40-58(11)12)101(152)130-83/h21-26,29-32,53-60,63,65,68-83,88,112,133H,16-17,19,27-28,33-52,110-111H2,1-15,18,20H3,(H,113,142)(H,114,141)(H,115,147)(H,116,155)(H,117,156)(H,118,148)(H,119,135)(H,120,154)(H,121,146)(H,122,143)(H,123,144)(H,124,149)(H,125,150)(H,126,153)(H,127,157)(H,128,158)(H,129,151)(H,130,152)(H,131,159)(H,132,145)(H,136,137)(H,138,139)(H,160,161)/t60-,63+,65+,68-,69+,70-,71+,72-,73-,74+,75-,76+,77-,78+,79-,80-,81+,82+,83-,88-/m1/s1 3D Structure for NP0011021 (Curvopeptin-3) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C109H167N23O29S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2327.7900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2326.17415 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{2-[(3S,6S,9R,12R,18R,21S,24R)-24-{3-[(2R)-6-amino-2-[(2R)-2-{[(3S,6R,9S,12R,18R,24R)-24-[(2S)-2-[2-(2-aminoacetamido)-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido}-18-benzyl-12-[(1S)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{2-[(3S,6S,9R,12R,18R,21S,24R)-24-{3-[(2R)-6-amino-2-[(2R)-2-{[(3S,6R,9S,12R,18R,24R)-24-[(2S)-2-[2-(2-aminoacetamido)-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido}-18-benzyl-12-[(1S)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(CC(=O)C1CSCC(NC(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(O)=O)NC(=O)C2CSCC(NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)CN)C(=O)NC(=C)C(=O)NC(C)C(=O)NC(=C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N2)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(=C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)CN1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C109H167N23O29S2/c1-53(2)35-68(109(160)161)44-84(134)80-49-162-51-82(105(156)117-63(18)93(144)123-77(43-67-31-25-22-26-32-67)96(147)115-64(19)94(145)132-88(65(20)133)107(158)128-72(37-55(5)6)97(148)118-69(48-112-80)36-54(3)4)131-108(159)89(140)71(42-66-29-23-21-24-30-66)121-95(146)70(33-27-28-34-110)120-103(154)79(46-87(138)139)127-106(157)83-52-163-50-81(129-100(151)76(41-59(13)14)126-102(153)78(45-86(136)137)119-85(135)47-111)104(155)116-61(16)91(142)113-60(15)90(141)114-62(17)92(143)122-73(38-56(7)8)98(149)124-74(39-57(9)10)99(150)125-75(40-58(11)12)101(152)130-83/h21-26,29-32,53-60,63,65,68-83,88,112,133H,16-17,19,27-28,33-52,110-111H2,1-15,18,20H3,(H,113,142)(H,114,141)(H,115,147)(H,116,155)(H,117,156)(H,118,148)(H,119,135)(H,120,154)(H,121,146)(H,122,143)(H,123,144)(H,124,149)(H,125,150)(H,126,153)(H,127,157)(H,128,158)(H,129,151)(H,130,152)(H,131,159)(H,132,145)(H,136,137)(H,138,139)(H,160,161) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HKLNUHNYFDXFFR-UHFFFAOYSA-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 | NPA014912 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444859 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587260 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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