Showing NP-Card for Streptomonomicin (NP0013736)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:00:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013736 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Streptomonomicin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Streptomonomicin is found in Streptomonospora alba. It was first documented in 2015 (PMID: 25601074). Based on a literature review very few articles have been published on (2S)-1-[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-[(2-{[(2S)-2-{[(2S,3S)-2-({[(3S,6S,9S,13S,16S,22S,25S,30aS)-1,4,7,11,14,17,20,23-octahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-13,22,25-tris(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-26-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-9-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013736 (Streptomonomicin)
Mrv1652307042106583D
319325 0 0 0 0 999 V2000
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M END
3D MOL for NP0013736 (Streptomonomicin)
RDKit 3D
319325 0 0 0 0 0 0 0 0999 V2000
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5.2062 -0.6601 3.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9721 5.7791 3.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5436 4.5062 4.8228 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3670 5.0786 5.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7533 6.5920 -3.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8110 4.1316 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 5.5841 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6750 7.1533 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2385 7.9322 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 1.9283 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3707 2.4939 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4416 2.1450 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1254 3.9133 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8255 2.5106 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2245 4.2759 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6098 2.7975 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6513 5.1066 5.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4717 4.0363 6.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9825 1.1427 10.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4739 2.9978 8.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 3.4677 7.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 0.7626 6.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4044 2.1304 9.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6491 0.5769 8.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5102 0.5403 5.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 0.8969 3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5959 3.6551 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5779 5.0850 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 6.6333 4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1895 -6.3481 -4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 -6.3687 -4.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -7.5447 -5.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 -8.0523 -4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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7 9 1 0
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70 9 1 0
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2163 1 0
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10172 1 0
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157314 1 0
158315 1 0
158316 1 0
159317 1 0
159318 1 0
159319 1 0
M END
3D SDF for NP0013736 (Streptomonomicin)
Mrv1652307042106583D
319325 0 0 0 0 999 V2000
-1.3582 6.8952 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6337 5.6487 1.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5487 4.5158 1.6166 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5695 5.1874 2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 3.1180 1.8515 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9427 2.4095 2.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 2.4009 4.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0621 3.2212 4.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6671 1.4789 5.3469 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.5705 -1.1534 3.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 -3.8365 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 -4.8567 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -3.3098 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9124 -3.7908 3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 -5.0040 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8867 -5.9789 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 -8.1663 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 -8.4182 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9596 -8.4164 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6069 -4.9465 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 -6.5574 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -5.5486 3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 -8.5274 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 -8.3445 -4.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -9.6754 -3.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 -9.3624 -4.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -5.8994 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1895 -6.3481 -4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 -6.3687 -4.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -7.5447 -5.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 -8.0523 -4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
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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 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
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25 26 2 0 0 0 0
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27 28 1 0 0 0 0
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32 35 1 0 0 0 0
35 36 2 0 0 0 0
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41 42 2 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
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68 70 1 0 0 0 0
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71 72 2 0 0 0 0
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95 96 2 0 0 0 0
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99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
110115 1 0 0 0 0
115116 2 0 0 0 0
115117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
119121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
123125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
133134 1 0 0 0 0
134135 2 0 0 0 0
135136 1 0 0 0 0
135137 1 0 0 0 0
137138 2 0 0 0 0
130139 1 0 0 0 0
139140 2 0 0 0 0
139141 1 0 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 2 0 0 0 0
146148 1 0 0 0 0
126149 1 0 0 0 0
149150 1 0 0 0 0
149151 1 0 0 0 0
151152 1 0 0 0 0
122153 1 0 0 0 0
153154 1 0 0 0 0
153155 1 0 0 0 0
118156 1 0 0 0 0
156157 1 0 0 0 0
156158 1 0 0 0 0
158159 1 0 0 0 0
70 9 1 0 0 0 0
94 88 1 0 0 0 0
101 97 1 0 0 0 0
138132 1 0 0 0 0
145141 1 0 0 0 0
47 43 1 0 0 0 0
59 53 1 0 0 0 0
1160 1 0 0 0 0
1161 1 0 0 0 0
1162 1 0 0 0 0
2163 1 0 0 0 0
2164 1 0 0 0 0
3165 1 6 0 0 0
4166 1 0 0 0 0
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6170 1 0 0 0 0
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10172 1 0 0 0 0
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38199 1 6 0 0 0
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40202 1 0 0 0 0
44203 1 0 0 0 0
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45205 1 0 0 0 0
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106258 1 0 0 0 0
106259 1 0 0 0 0
106260 1 0 0 0 0
109261 1 0 0 0 0
110262 1 6 0 0 0
111263 1 0 0 0 0
111264 1 0 0 0 0
112265 1 1 0 0 0
113266 1 0 0 0 0
113267 1 0 0 0 0
113268 1 0 0 0 0
114269 1 0 0 0 0
114270 1 0 0 0 0
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117272 1 0 0 0 0
118273 1 1 0 0 0
121274 1 0 0 0 0
122275 1 1 0 0 0
125276 1 0 0 0 0
126277 1 6 0 0 0
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131280 1 0 0 0 0
131281 1 0 0 0 0
133282 1 0 0 0 0
134283 1 0 0 0 0
136284 1 0 0 0 0
137285 1 0 0 0 0
138286 1 0 0 0 0
142287 1 0 0 0 0
142288 1 0 0 0 0
143289 1 0 0 0 0
143290 1 0 0 0 0
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150298 1 0 0 0 0
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153304 1 6 0 0 0
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155310 1 0 0 0 0
156311 1 1 0 0 0
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157313 1 0 0 0 0
157314 1 0 0 0 0
158315 1 0 0 0 0
158316 1 0 0 0 0
159317 1 0 0 0 0
159318 1 0 0 0 0
159319 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013736
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N(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@@]([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])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C3([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C107H160N22O30/c1-16-57(12)86(124-95(146)72-47-82(137)113-75(50-130)96(147)116-67(40-53(4)5)90(141)110-49-84(139)114-76(51-131)97(148)122-77(52-132)106(157)128-38-20-23-79(128)99(150)119-70(43-61-25-31-64(133)32-26-61)92(143)117-71(46-81(108)136)93(144)118-72)101(152)120-68(41-54(6)7)91(142)109-48-83(138)112-73(44-62-27-33-65(134)34-28-62)104(155)127-37-19-22-78(127)98(149)111-60(15)89(140)115-69(42-55(8)9)94(145)125-88(59(14)18-3)103(154)123-85(56(10)11)100(151)126-87(58(13)17-2)102(153)121-74(45-63-29-35-66(135)36-30-63)105(156)129-39-21-24-80(129)107(158)159/h25-36,53-60,67-80,85-88,130-135H,16-24,37-52H2,1-15H3,(H2,108,136)(H,109,142)(H,110,141)(H,111,149)(H,112,138)(H,113,137)(H,114,139)(H,115,140)(H,116,147)(H,117,143)(H,118,144)(H,119,150)(H,120,152)(H,121,153)(H,122,148)(H,123,154)(H,124,146)(H,125,145)(H,126,151)(H,158,159)/t57-,58-,59-,60-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-/m0/s1
> <INCHI_KEY>
ZUTGGQMQIWDJCW-BCPYKWEZSA-N
> <FORMULA>
C107H160N22O30
> <MOLECULAR_WEIGHT>
2234.581
> <EXACT_MASS>
2233.16707184
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
319
> <JCHEM_AVERAGE_POLARIZABILITY>
232.05486261606626
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-{2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(3S,6S,9S,13S,16S,22S,25S,30aS)-6-(carbamoylmethyl)-13,22,25-tris(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-1,4,7,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-9-yl]formamido}-3-methylpentanamido]-4-methylpentanamido]acetamido}-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid
> <JCHEM_LOGP>
-4.113426542000006
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.024460278481161
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6281028903755552
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759205
> <JCHEM_POLAR_SURFACE_AREA>
786.5000000000001
> <JCHEM_REFRACTIVITY>
566.4549000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(3S,6S,9S,13S,16S,22S,25S,30aS)-6-(carbamoylmethyl)-13,22,25-tris(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-1,4,7,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-9-yl]formamido}-3-methylpentanamido]-4-methylpentanamido]acetamido}-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013736 (Streptomonomicin)
RDKit 3D
319325 0 0 0 0 0 0 0 0999 V2000
-1.3582 6.8952 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6337 5.6487 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 4.5158 1.6166 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5695 5.1874 2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 3.1180 1.8515 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9427 2.4095 2.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 2.4009 4.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0621 3.2212 4.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6671 1.4789 5.3469 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0767 0.8677 5.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 0.3892 4.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9436 -0.9508 4.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6214 0.8263 3.5597 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8477 1.3470 3.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0978 0.6251 3.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 -0.7153 3.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2760 2.7063 2.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4057 3.3179 4.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5841 3.5030 1.7958 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1356 3.3941 0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3050 2.8348 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5600 3.6482 -0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4735 5.0167 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6848 2.8863 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6172 4.5732 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9651 5.6176 0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 4.9576 -1.3547 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 4.6464 -2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 5.6575 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1389 6.8135 -2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 5.5942 -2.0289 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 4.8263 -2.5271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5619 5.5791 -3.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 5.7511 -4.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 4.2647 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8271 2.9224 -1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 4.6664 -0.7948 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 5.4813 -0.7145 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8861 6.9327 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 7.6585 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 4.9949 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 5.7920 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8114 4.0737 0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 2.7519 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8301 3.0317 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6298 3.3695 2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 3.7840 2.1719 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0332 4.5241 3.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 5.7753 3.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8220 4.2507 4.7257 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 3.0792 5.5981 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2328 3.0285 6.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5337 1.9375 7.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7982 0.6491 6.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1088 -0.4183 7.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1758 -0.2611 8.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4924 -1.3544 9.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9282 0.9744 9.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6163 2.0452 8.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 3.0446 6.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3995 3.6991 7.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 2.6024 7.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 1.7011 7.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5540 1.1966 8.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 0.5448 9.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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138132 1 0
145141 1 0
47 43 1 0
59 53 1 0
1160 1 0
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2163 1 0
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3165 1 6
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9171 1 6
10172 1 0
10173 1 0
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20180 1 1
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51211 1 6
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62219 1 0
63220 1 6
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126277 1 6
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157314 1 0
158315 1 0
158316 1 0
159317 1 0
159318 1 0
159319 1 0
M END
PDB for NP0013736 (Streptomonomicin)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 -1.358 6.895 0.954 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.634 5.649 1.497 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.549 4.516 1.617 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.570 5.187 2.603 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.438 3.118 1.851 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.943 2.410 2.972 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.238 2.401 4.340 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.062 3.221 4.804 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.667 1.479 5.347 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.077 0.868 5.756 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.899 0.389 4.649 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.944 -0.951 4.772 0.00 0.00 O+0 HETATM 13 N UNK 0 -3.621 0.826 3.560 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.848 1.347 3.093 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.098 0.625 3.697 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.102 -0.715 3.385 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.276 2.706 2.927 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.406 3.318 4.059 0.00 0.00 O+0 HETATM 19 N UNK 0 -5.584 3.503 1.796 0.00 0.00 N+0 HETATM 20 C UNK 0 -5.136 3.394 0.409 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.305 2.835 -0.359 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.560 3.648 -0.337 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.473 5.017 -0.919 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.685 2.886 -1.065 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.617 4.573 -0.232 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.965 5.618 0.483 0.00 0.00 O+0 HETATM 27 N UNK 0 -3.871 4.958 -1.355 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.709 4.646 -2.088 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.594 5.657 -2.167 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.139 6.814 -2.425 0.00 0.00 O+0 HETATM 31 N UNK 0 -0.221 5.594 -2.029 0.00 0.00 N+0 HETATM 32 C UNK 0 0.883 4.826 -2.527 0.00 0.00 C+0 HETATM 33 C UNK 0 1.562 5.579 -3.707 0.00 0.00 C+0 HETATM 34 O UNK 0 0.636 5.751 -4.742 0.00 0.00 O+0 HETATM 35 C UNK 0 1.894 4.265 -1.654 0.00 0.00 C+0 HETATM 36 O UNK 0 1.827 2.922 -1.689 0.00 0.00 O+0 HETATM 37 N UNK 0 2.910 4.666 -0.795 0.00 0.00 N+0 HETATM 38 C UNK 0 4.046 5.481 -0.715 0.00 0.00 C+0 HETATM 39 C UNK 0 3.886 6.933 -0.360 0.00 0.00 C+0 HETATM 40 O UNK 0 3.078 7.659 -1.225 0.00 0.00 O+0 HETATM 41 C UNK 0 5.293 4.995 -0.054 0.00 0.00 C+0 HETATM 42 O UNK 0 6.240 5.792 -0.549 0.00 0.00 O+0 HETATM 43 N UNK 0 5.811 4.074 0.835 0.00 0.00 N+0 HETATM 44 C UNK 0 6.362 2.752 0.346 0.00 0.00 C+0 HETATM 45 C UNK 0 7.830 3.032 0.727 0.00 0.00 C+0 HETATM 46 C UNK 0 7.630 3.369 2.169 0.00 0.00 C+0 HETATM 47 C UNK 0 6.115 3.784 2.172 0.00 0.00 C+0 HETATM 48 C UNK 0 6.033 4.524 3.393 0.00 0.00 C+0 HETATM 49 O UNK 0 6.219 5.775 3.087 0.00 0.00 O+0 HETATM 50 N UNK 0 5.822 4.251 4.726 0.00 0.00 N+0 HETATM 51 C UNK 0 5.766 3.079 5.598 0.00 0.00 C+0 HETATM 52 C UNK 0 7.233 3.029 6.107 0.00 0.00 C+0 HETATM 53 C UNK 0 7.534 1.938 7.022 0.00 0.00 C+0 HETATM 54 C UNK 0 7.798 0.649 6.524 0.00 0.00 C+0 HETATM 55 C UNK 0 8.109 -0.418 7.322 0.00 0.00 C+0 HETATM 56 C UNK 0 8.176 -0.261 8.683 0.00 0.00 C+0 HETATM 57 O UNK 0 8.492 -1.354 9.520 0.00 0.00 O+0 HETATM 58 C UNK 0 7.928 0.974 9.199 0.00 0.00 C+0 HETATM 59 C UNK 0 7.616 2.045 8.380 0.00 0.00 C+0 HETATM 60 C UNK 0 4.818 3.045 6.707 0.00 0.00 C+0 HETATM 61 O UNK 0 5.399 3.699 7.694 0.00 0.00 O+0 HETATM 62 N UNK 0 3.567 2.602 7.111 0.00 0.00 N+0 HETATM 63 C UNK 0 2.500 1.701 7.211 0.00 0.00 C+0 HETATM 64 C UNK 0 2.554 1.197 8.707 0.00 0.00 C+0 HETATM 65 C UNK 0 3.819 0.545 9.001 0.00 0.00 C+0 HETATM 66 N UNK 0 4.069 0.004 10.287 0.00 0.00 N+0 HETATM 67 O UNK 0 4.706 0.443 8.135 0.00 0.00 O+0 HETATM 68 C UNK 0 1.109 2.257 7.136 0.00 0.00 C+0 HETATM 69 O UNK 0 1.053 3.176 8.081 0.00 0.00 O+0 HETATM 70 N UNK 0 -0.088 2.147 6.452 0.00 0.00 N+0 HETATM 71 C UNK 0 -1.066 2.223 0.676 0.00 0.00 C+0 HETATM 72 O UNK 0 0.118 1.810 0.581 0.00 0.00 O+0 HETATM 73 N UNK 0 -1.842 1.751 -0.355 0.00 0.00 N+0 HETATM 74 C UNK 0 -1.388 0.884 -1.499 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.204 -0.495 -0.908 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.760 -1.594 -1.759 0.00 0.00 C+0 HETATM 77 C UNK 0 0.569 -1.420 -2.458 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.749 -2.280 -2.628 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.388 0.853 -2.519 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.562 1.321 -2.140 0.00 0.00 O+0 HETATM 81 N UNK 0 -2.315 0.407 -3.864 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.513 0.496 -4.688 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.390 0.028 -6.035 0.00 0.00 C+0 HETATM 84 O UNK 0 -4.445 0.154 -6.788 0.00 0.00 O+0 HETATM 85 N UNK 0 -2.298 -0.558 -6.700 0.00 0.00 N+0 HETATM 86 C UNK 0 -2.396 -0.947 -8.121 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.280 -0.385 -8.922 0.00 0.00 C+0 HETATM 88 C UNK 0 -1.243 1.110 -8.831 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.499 1.703 -7.853 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.456 3.104 -7.732 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.162 3.895 -8.598 0.00 0.00 C+0 HETATM 92 O UNK 0 -1.146 5.306 -8.508 0.00 0.00 O+0 HETATM 93 C UNK 0 -1.907 3.296 -9.584 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.947 1.890 -9.698 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.561 -2.385 -8.212 0.00 0.00 C+0 HETATM 96 O UNK 0 -3.020 -2.928 -7.116 0.00 0.00 O+0 HETATM 97 N UNK 0 -2.331 -3.300 -9.242 0.00 0.00 N+0 HETATM 98 C UNK 0 -1.629 -3.092 -10.515 0.00 0.00 C+0 HETATM 99 C UNK 0 -1.087 -4.478 -10.931 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.553 -5.432 -9.815 0.00 0.00 C+0 HETATM 101 C UNK 0 -2.791 -4.687 -9.388 0.00 0.00 C+0 HETATM 102 C UNK 0 -3.490 -5.308 -8.316 0.00 0.00 C+0 HETATM 103 O UNK 0 -4.469 -4.861 -7.668 0.00 0.00 O+0 HETATM 104 N UNK 0 -3.041 -6.616 -7.886 0.00 0.00 N+0 HETATM 105 C UNK 0 -3.755 -7.241 -6.763 0.00 0.00 C+0 HETATM 106 C UNK 0 -3.798 -8.719 -6.861 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.146 -6.755 -5.501 0.00 0.00 C+0 HETATM 108 O UNK 0 -2.176 -5.936 -5.623 0.00 0.00 O+0 HETATM 109 N UNK 0 -3.543 -7.111 -4.194 0.00 0.00 N+0 HETATM 110 C UNK 0 -2.863 -6.551 -3.070 0.00 0.00 C+0 HETATM 111 C UNK 0 -3.624 -5.858 -2.035 0.00 0.00 C+0 HETATM 112 C UNK 0 -4.672 -6.550 -1.259 0.00 0.00 C+0 HETATM 113 C UNK 0 -5.825 -7.116 -2.071 0.00 0.00 C+0 HETATM 114 C UNK 0 -4.144 -7.534 -0.251 0.00 0.00 C+0 HETATM 115 C UNK 0 -1.811 -7.504 -2.537 0.00 0.00 C+0 HETATM 116 O UNK 0 -2.099 -8.708 -2.488 0.00 0.00 O+0 HETATM 117 N UNK 0 -0.564 -7.027 -2.125 0.00 0.00 N+0 HETATM 118 C UNK 0 0.576 -7.692 -1.605 0.00 0.00 C+0 HETATM 119 C UNK 0 1.085 -7.083 -0.370 0.00 0.00 C+0 HETATM 120 O UNK 0 0.153 -6.801 0.484 0.00 0.00 O+0 HETATM 121 N UNK 0 2.417 -6.804 -0.097 0.00 0.00 N+0 HETATM 122 C UNK 0 2.852 -6.168 1.175 0.00 0.00 C+0 HETATM 123 C UNK 0 2.426 -4.750 1.138 0.00 0.00 C+0 HETATM 124 O UNK 0 2.274 -4.292 -0.056 0.00 0.00 O+0 HETATM 125 N UNK 0 2.179 -3.922 2.260 0.00 0.00 N+0 HETATM 126 C UNK 0 1.743 -2.597 2.244 0.00 0.00 C+0 HETATM 127 C UNK 0 2.160 -1.554 3.165 0.00 0.00 C+0 HETATM 128 O UNK 0 2.064 -1.938 4.351 0.00 0.00 O+0 HETATM 129 N UNK 0 2.624 -0.280 2.870 0.00 0.00 N+0 HETATM 130 C UNK 0 3.018 0.724 3.896 0.00 0.00 C+0 HETATM 131 C UNK 0 4.082 0.011 4.567 0.00 0.00 C+0 HETATM 132 C UNK 0 5.206 -0.660 3.995 0.00 0.00 C+0 HETATM 133 C UNK 0 6.233 -0.124 3.314 0.00 0.00 C+0 HETATM 134 C UNK 0 7.364 -0.814 2.862 0.00 0.00 C+0 HETATM 135 C UNK 0 7.454 -2.148 3.125 0.00 0.00 C+0 HETATM 136 O UNK 0 8.566 -2.896 2.696 0.00 0.00 O+0 HETATM 137 C UNK 0 6.440 -2.768 3.818 0.00 0.00 C+0 HETATM 138 C UNK 0 5.373 -2.052 4.229 0.00 0.00 C+0 HETATM 139 C UNK 0 2.697 2.057 3.599 0.00 0.00 C+0 HETATM 140 O UNK 0 2.448 1.977 2.279 0.00 0.00 O+0 HETATM 141 N UNK 0 2.498 3.401 3.990 0.00 0.00 N+0 HETATM 142 C UNK 0 1.841 4.221 2.885 0.00 0.00 C+0 HETATM 143 C UNK 0 2.665 5.384 2.630 0.00 0.00 C+0 HETATM 144 C UNK 0 2.972 5.779 3.998 0.00 0.00 C+0 HETATM 145 C UNK 0 2.544 4.506 4.823 0.00 0.00 C+0 HETATM 146 C UNK 0 1.367 5.079 5.516 0.00 0.00 C+0 HETATM 147 O UNK 0 0.169 4.961 5.426 0.00 0.00 O+0 HETATM 148 O UNK 0 1.563 6.023 6.582 0.00 0.00 O+0 HETATM 149 C UNK 0 0.232 -2.815 2.673 0.00 0.00 C+0 HETATM 150 C UNK 0 -0.503 -1.526 2.701 0.00 0.00 C+0 HETATM 151 C UNK 0 -0.444 -3.872 1.927 0.00 0.00 C+0 HETATM 152 C UNK 0 -1.883 -3.968 2.429 0.00 0.00 C+0 HETATM 153 C UNK 0 4.315 -6.414 1.296 0.00 0.00 C+0 HETATM 154 C UNK 0 4.543 -7.916 1.327 0.00 0.00 C+0 HETATM 155 C UNK 0 4.980 -5.832 2.505 0.00 0.00 C+0 HETATM 156 C UNK 0 1.618 -7.952 -2.655 0.00 0.00 C+0 HETATM 157 C UNK 0 0.933 -8.890 -3.687 0.00 0.00 C+0 HETATM 158 C UNK 0 2.066 -6.706 -3.402 0.00 0.00 C+0 HETATM 159 C UNK 0 3.116 -7.190 -4.402 0.00 0.00 C+0 HETATM 160 H UNK 0 -1.727 7.561 1.773 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.672 7.540 0.379 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.246 6.548 0.413 0.00 0.00 H+0 HETATM 163 H UNK 0 0.222 5.516 0.838 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.366 6.016 2.527 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.038 4.598 0.639 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.971 6.124 2.187 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.965 5.574 3.487 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.334 4.576 2.939 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.529 2.877 1.933 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.176 1.727 2.764 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.149 0.621 5.057 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.855 0.188 6.550 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.657 1.718 6.237 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.988 0.683 2.664 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.968 0.981 1.996 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.027 0.764 4.782 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.996 1.067 3.260 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.894 -1.011 2.863 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.241 4.305 1.949 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.432 2.539 0.480 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.979 2.676 -1.420 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.610 1.827 0.079 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.968 3.777 0.695 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.628 5.179 -1.611 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.565 5.841 -0.169 0.00 0.00 H+0 HETATM 186 H UNK 0 -8.392 5.201 -1.583 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.212 2.397 -1.926 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.104 2.105 -0.396 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.470 3.580 -1.364 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.350 5.814 -1.848 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.336 3.658 -1.970 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.030 4.635 -3.201 0.00 0.00 H+0 HETATM 193 H UNK 0 0.193 6.333 -1.373 0.00 0.00 H+0 HETATM 194 H UNK 0 0.395 3.984 -3.132 0.00 0.00 H+0 HETATM 195 H UNK 0 1.753 6.592 -3.316 0.00 0.00 H+0 HETATM 196 H UNK 0 2.425 5.042 -4.082 0.00 0.00 H+0 HETATM 197 H UNK 0 0.388 6.708 -4.880 0.00 0.00 H+0 HETATM 198 H UNK 0 2.811 4.132 0.149 0.00 0.00 H+0 HETATM 199 H UNK 0 4.338 5.584 -1.835 0.00 0.00 H+0 HETATM 200 H UNK 0 4.906 7.463 -0.487 0.00 0.00 H+0 HETATM 201 H UNK 0 3.675 7.153 0.696 0.00 0.00 H+0 HETATM 202 H UNK 0 2.239 7.932 -0.779 0.00 0.00 H+0 HETATM 203 H UNK 0 5.957 1.928 0.944 0.00 0.00 H+0 HETATM 204 H UNK 0 6.371 2.494 -0.659 0.00 0.00 H+0 HETATM 205 H UNK 0 8.442 2.145 0.526 0.00 0.00 H+0 HETATM 206 H UNK 0 8.125 3.913 0.120 0.00 0.00 H+0 HETATM 207 H UNK 0 7.825 2.511 2.776 0.00 0.00 H+0 HETATM 208 H UNK 0 8.225 4.276 2.459 0.00 0.00 H+0 HETATM 209 H UNK 0 5.610 2.797 2.414 0.00 0.00 H+0 HETATM 210 H UNK 0 5.651 5.107 5.369 0.00 0.00 H+0 HETATM 211 H UNK 0 5.793 2.277 4.899 0.00 0.00 H+0 HETATM 212 H UNK 0 7.472 4.036 6.568 0.00 0.00 H+0 HETATM 213 H UNK 0 7.932 2.962 5.252 0.00 0.00 H+0 HETATM 214 H UNK 0 7.748 0.586 5.447 0.00 0.00 H+0 HETATM 215 H UNK 0 8.297 -1.379 6.890 0.00 0.00 H+0 HETATM 216 H UNK 0 9.471 -1.494 9.724 0.00 0.00 H+0 HETATM 217 H UNK 0 7.982 1.143 10.279 0.00 0.00 H+0 HETATM 218 H UNK 0 7.474 2.998 8.890 0.00 0.00 H+0 HETATM 219 H UNK 0 3.136 3.468 7.688 0.00 0.00 H+0 HETATM 220 H UNK 0 2.428 0.763 6.762 0.00 0.00 H+0 HETATM 221 H UNK 0 2.404 2.130 9.298 0.00 0.00 H+0 HETATM 222 H UNK 0 1.649 0.577 8.893 0.00 0.00 H+0 HETATM 223 H UNK 0 3.848 -0.992 10.531 0.00 0.00 H+0 HETATM 224 H UNK 0 4.491 0.559 11.079 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.884 2.763 6.864 0.00 0.00 H+0 HETATM 226 H UNK 0 -2.844 1.973 -0.424 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.378 1.220 -1.726 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.198 -0.777 -0.475 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.432 -0.320 -0.135 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.472 -2.422 -0.986 0.00 0.00 H+0 HETATM 231 H UNK 0 0.575 -0.748 -3.304 0.00 0.00 H+0 HETATM 232 H UNK 0 0.891 -2.427 -2.800 0.00 0.00 H+0 HETATM 233 H UNK 0 1.305 -1.156 -1.664 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.770 -1.907 -2.413 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.844 -3.391 -2.405 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.458 -2.253 -3.689 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.439 0.044 -4.263 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.787 1.575 -4.684 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.373 -0.010 -4.202 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.383 -0.761 -6.253 0.00 0.00 H+0 HETATM 241 H UNK 0 -3.343 -0.434 -8.534 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.474 -0.547 -10.039 0.00 0.00 H+0 HETATM 243 H UNK 0 -0.320 -0.861 -8.710 0.00 0.00 H+0 HETATM 244 H UNK 0 0.088 1.176 -7.117 0.00 0.00 H+0 HETATM 245 H UNK 0 0.132 3.572 -6.957 0.00 0.00 H+0 HETATM 246 H UNK 0 -1.819 5.777 -7.944 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.470 3.926 -10.267 0.00 0.00 H+0 HETATM 248 H UNK 0 -2.560 1.512 -10.495 0.00 0.00 H+0 HETATM 249 H UNK 0 -2.271 -2.756 -11.320 0.00 0.00 H+0 HETATM 250 H UNK 0 -0.684 -2.506 -10.382 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.478 -4.821 -11.881 0.00 0.00 H+0 HETATM 252 H UNK 0 0.005 -4.524 -10.931 0.00 0.00 H+0 HETATM 253 H UNK 0 -0.819 -5.436 -8.994 0.00 0.00 H+0 HETATM 254 H UNK 0 -1.728 -6.435 -10.204 0.00 0.00 H+0 HETATM 255 H UNK 0 -3.517 -4.650 -10.277 0.00 0.00 H+0 HETATM 256 H UNK 0 -2.257 -7.087 -8.352 0.00 0.00 H+0 HETATM 257 H UNK 0 -4.799 -6.823 -6.790 0.00 0.00 H+0 HETATM 258 H UNK 0 -4.827 -9.086 -6.714 0.00 0.00 H+0 HETATM 259 H UNK 0 -3.190 -9.164 -6.041 0.00 0.00 H+0 HETATM 260 H UNK 0 -3.464 -9.126 -7.844 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.316 -7.777 -4.072 0.00 0.00 H+0 HETATM 262 H UNK 0 -2.186 -5.735 -3.535 0.00 0.00 H+0 HETATM 263 H UNK 0 -2.888 -5.457 -1.277 0.00 0.00 H+0 HETATM 264 H UNK 0 -4.088 -4.908 -2.434 0.00 0.00 H+0 HETATM 265 H UNK 0 -5.174 -5.729 -0.646 0.00 0.00 H+0 HETATM 266 H UNK 0 -6.032 -6.553 -2.982 0.00 0.00 H+0 HETATM 267 H UNK 0 -5.733 -8.223 -2.217 0.00 0.00 H+0 HETATM 268 H UNK 0 -6.788 -7.039 -1.463 0.00 0.00 H+0 HETATM 269 H UNK 0 -4.434 -7.189 0.762 0.00 0.00 H+0 HETATM 270 H UNK 0 -4.537 -8.558 -0.363 0.00 0.00 H+0 HETATM 271 H UNK 0 -3.026 -7.481 -0.247 0.00 0.00 H+0 HETATM 272 H UNK 0 -0.440 -5.958 -2.209 0.00 0.00 H+0 HETATM 273 H UNK 0 0.193 -8.756 -1.376 0.00 0.00 H+0 HETATM 274 H UNK 0 3.162 -7.030 -0.773 0.00 0.00 H+0 HETATM 275 H UNK 0 2.300 -6.608 2.003 0.00 0.00 H+0 HETATM 276 H UNK 0 2.328 -4.361 3.182 0.00 0.00 H+0 HETATM 277 H UNK 0 1.626 -2.188 1.258 0.00 0.00 H+0 HETATM 278 H UNK 0 2.727 0.065 1.857 0.00 0.00 H+0 HETATM 279 H UNK 0 2.053 0.490 4.580 0.00 0.00 H+0 HETATM 280 H UNK 0 3.559 -0.781 5.226 0.00 0.00 H+0 HETATM 281 H UNK 0 4.510 0.540 5.481 0.00 0.00 H+0 HETATM 282 H UNK 0 6.204 0.897 3.083 0.00 0.00 H+0 HETATM 283 H UNK 0 8.162 -0.334 2.318 0.00 0.00 H+0 HETATM 284 H UNK 0 8.573 -3.347 1.789 0.00 0.00 H+0 HETATM 285 H UNK 0 6.516 -3.843 4.034 0.00 0.00 H+0 HETATM 286 H UNK 0 4.605 -2.589 4.789 0.00 0.00 H+0 HETATM 287 H UNK 0 1.596 3.655 2.029 0.00 0.00 H+0 HETATM 288 H UNK 0 0.925 4.486 3.413 0.00 0.00 H+0 HETATM 289 H UNK 0 2.083 6.153 2.088 0.00 0.00 H+0 HETATM 290 H UNK 0 3.578 5.085 2.149 0.00 0.00 H+0 HETATM 291 H UNK 0 2.243 6.633 4.231 0.00 0.00 H+0 HETATM 292 H UNK 0 3.909 6.198 4.272 0.00 0.00 H+0 HETATM 293 H UNK 0 3.321 4.630 5.567 0.00 0.00 H+0 HETATM 294 H UNK 0 2.494 6.405 6.700 0.00 0.00 H+0 HETATM 295 H UNK 0 0.282 -3.162 3.753 0.00 0.00 H+0 HETATM 296 H UNK 0 -0.015 -0.733 2.079 0.00 0.00 H+0 HETATM 297 H UNK 0 -1.555 -1.591 2.368 0.00 0.00 H+0 HETATM 298 H UNK 0 -0.571 -1.153 3.772 0.00 0.00 H+0 HETATM 299 H UNK 0 -0.430 -3.837 0.837 0.00 0.00 H+0 HETATM 300 H UNK 0 0.006 -4.857 2.303 0.00 0.00 H+0 HETATM 301 H UNK 0 -2.579 -3.310 1.880 0.00 0.00 H+0 HETATM 302 H UNK 0 -1.912 -3.791 3.545 0.00 0.00 H+0 HETATM 303 H UNK 0 -2.272 -5.004 2.298 0.00 0.00 H+0 HETATM 304 H UNK 0 4.887 -5.979 0.420 0.00 0.00 H+0 HETATM 305 H UNK 0 5.624 -8.166 1.552 0.00 0.00 H+0 HETATM 306 H UNK 0 4.339 -8.418 0.366 0.00 0.00 H+0 HETATM 307 H UNK 0 3.960 -8.416 2.118 0.00 0.00 H+0 HETATM 308 H UNK 0 5.607 -4.947 2.220 0.00 0.00 H+0 HETATM 309 H UNK 0 5.733 -6.557 2.910 0.00 0.00 H+0 HETATM 310 H UNK 0 4.340 -5.549 3.322 0.00 0.00 H+0 HETATM 311 H UNK 0 2.448 -8.527 -2.248 0.00 0.00 H+0 HETATM 312 H UNK 0 0.221 -8.345 -4.306 0.00 0.00 H+0 HETATM 313 H UNK 0 0.461 -9.675 -3.050 0.00 0.00 H+0 HETATM 314 H UNK 0 1.739 -9.362 -4.274 0.00 0.00 H+0 HETATM 315 H UNK 0 2.431 -5.899 -2.759 0.00 0.00 H+0 HETATM 316 H UNK 0 1.190 -6.348 -4.026 0.00 0.00 H+0 HETATM 317 H UNK 0 3.822 -6.369 -4.583 0.00 0.00 H+0 HETATM 318 H UNK 0 2.636 -7.545 -5.350 0.00 0.00 H+0 HETATM 319 H UNK 0 3.691 -8.052 -4.023 0.00 0.00 H+0 CONECT 1 2 160 161 162 CONECT 2 1 3 163 164 CONECT 3 2 4 5 165 CONECT 4 3 166 167 168 CONECT 5 3 6 71 169 CONECT 6 5 7 170 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 70 171 CONECT 10 9 11 172 173 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 174 CONECT 14 13 15 17 175 CONECT 15 14 16 176 177 CONECT 16 15 178 CONECT 17 14 18 19 CONECT 18 17 CONECT 19 17 20 179 CONECT 20 19 21 25 180 CONECT 21 20 22 181 182 CONECT 22 21 23 24 183 CONECT 23 22 184 185 186 CONECT 24 22 187 188 189 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 190 CONECT 28 27 29 191 192 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 193 CONECT 32 31 33 35 194 CONECT 33 32 34 195 196 CONECT 34 33 197 CONECT 35 32 36 37 CONECT 36 35 CONECT 37 35 38 198 CONECT 38 37 39 41 199 CONECT 39 38 40 200 201 CONECT 40 39 202 CONECT 41 38 42 43 CONECT 42 41 CONECT 43 41 44 47 CONECT 44 43 45 203 204 CONECT 45 44 46 205 206 CONECT 46 45 47 207 208 CONECT 47 46 48 43 209 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 210 CONECT 51 50 52 60 211 CONECT 52 51 53 212 213 CONECT 53 52 54 59 CONECT 54 53 55 214 CONECT 55 54 56 215 CONECT 56 55 57 58 CONECT 57 56 216 CONECT 58 56 59 217 CONECT 59 58 53 218 CONECT 60 51 61 62 CONECT 61 60 CONECT 62 60 63 219 CONECT 63 62 64 68 220 CONECT 64 63 65 221 222 CONECT 65 64 66 67 CONECT 66 65 223 224 CONECT 67 65 CONECT 68 63 69 70 CONECT 69 68 CONECT 70 68 9 225 CONECT 71 5 72 73 CONECT 72 71 CONECT 73 71 74 226 CONECT 74 73 75 79 227 CONECT 75 74 76 228 229 CONECT 76 75 77 78 230 CONECT 77 76 231 232 233 CONECT 78 76 234 235 236 CONECT 79 74 80 81 CONECT 80 79 CONECT 81 79 82 237 CONECT 82 81 83 238 239 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 240 CONECT 86 85 87 95 241 CONECT 87 86 88 242 243 CONECT 88 87 89 94 CONECT 89 88 90 244 CONECT 90 89 91 245 CONECT 91 90 92 93 CONECT 92 91 246 CONECT 93 91 94 247 CONECT 94 93 88 248 CONECT 95 86 96 97 CONECT 96 95 CONECT 97 95 98 101 CONECT 98 97 99 249 250 CONECT 99 98 100 251 252 CONECT 100 99 101 253 254 CONECT 101 100 102 97 255 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 256 CONECT 105 104 106 107 257 CONECT 106 105 258 259 260 CONECT 107 105 108 109 CONECT 108 107 CONECT 109 107 110 261 CONECT 110 109 111 115 262 CONECT 111 110 112 263 264 CONECT 112 111 113 114 265 CONECT 113 112 266 267 268 CONECT 114 112 269 270 271 CONECT 115 110 116 117 CONECT 116 115 CONECT 117 115 118 272 CONECT 118 117 119 156 273 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 274 CONECT 122 121 123 153 275 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 126 276 CONECT 126 125 127 149 277 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 130 278 CONECT 130 129 131 139 279 CONECT 131 130 132 280 281 CONECT 132 131 133 138 CONECT 133 132 134 282 CONECT 134 133 135 283 CONECT 135 134 136 137 CONECT 136 135 284 CONECT 137 135 138 285 CONECT 138 137 132 286 CONECT 139 130 140 141 CONECT 140 139 CONECT 141 139 142 145 CONECT 142 141 143 287 288 CONECT 143 142 144 289 290 CONECT 144 143 145 291 292 CONECT 145 144 146 141 293 CONECT 146 145 147 148 CONECT 147 146 CONECT 148 146 294 CONECT 149 126 150 151 295 CONECT 150 149 296 297 298 CONECT 151 149 152 299 300 CONECT 152 151 301 302 303 CONECT 153 122 154 155 304 CONECT 154 153 305 306 307 CONECT 155 153 308 309 310 CONECT 156 118 157 158 311 CONECT 157 156 312 313 314 CONECT 158 156 159 315 316 CONECT 159 158 317 318 319 CONECT 160 1 CONECT 161 1 CONECT 162 1 CONECT 163 2 CONECT 164 2 CONECT 165 3 CONECT 166 4 CONECT 167 4 CONECT 168 4 CONECT 169 5 CONECT 170 6 CONECT 171 9 CONECT 172 10 CONECT 173 10 CONECT 174 13 CONECT 175 14 CONECT 176 15 CONECT 177 15 CONECT 178 16 CONECT 179 19 CONECT 180 20 CONECT 181 21 CONECT 182 21 CONECT 183 22 CONECT 184 23 CONECT 185 23 CONECT 186 23 CONECT 187 24 CONECT 188 24 CONECT 189 24 CONECT 190 27 CONECT 191 28 CONECT 192 28 CONECT 193 31 CONECT 194 32 CONECT 195 33 CONECT 196 33 CONECT 197 34 CONECT 198 37 CONECT 199 38 CONECT 200 39 CONECT 201 39 CONECT 202 40 CONECT 203 44 CONECT 204 44 CONECT 205 45 CONECT 206 45 CONECT 207 46 CONECT 208 46 CONECT 209 47 CONECT 210 50 CONECT 211 51 CONECT 212 52 CONECT 213 52 CONECT 214 54 CONECT 215 55 CONECT 216 57 CONECT 217 58 CONECT 218 59 CONECT 219 62 CONECT 220 63 CONECT 221 64 CONECT 222 64 CONECT 223 66 CONECT 224 66 CONECT 225 70 CONECT 226 73 CONECT 227 74 CONECT 228 75 CONECT 229 75 CONECT 230 76 CONECT 231 77 CONECT 232 77 CONECT 233 77 CONECT 234 78 CONECT 235 78 CONECT 236 78 CONECT 237 81 CONECT 238 82 CONECT 239 82 CONECT 240 85 CONECT 241 86 CONECT 242 87 CONECT 243 87 CONECT 244 89 CONECT 245 90 CONECT 246 92 CONECT 247 93 CONECT 248 94 CONECT 249 98 CONECT 250 98 CONECT 251 99 CONECT 252 99 CONECT 253 100 CONECT 254 100 CONECT 255 101 CONECT 256 104 CONECT 257 105 CONECT 258 106 CONECT 259 106 CONECT 260 106 CONECT 261 109 CONECT 262 110 CONECT 263 111 CONECT 264 111 CONECT 265 112 CONECT 266 113 CONECT 267 113 CONECT 268 113 CONECT 269 114 CONECT 270 114 CONECT 271 114 CONECT 272 117 CONECT 273 118 CONECT 274 121 CONECT 275 122 CONECT 276 125 CONECT 277 126 CONECT 278 129 CONECT 279 130 CONECT 280 131 CONECT 281 131 CONECT 282 133 CONECT 283 134 CONECT 284 136 CONECT 285 137 CONECT 286 138 CONECT 287 142 CONECT 288 142 CONECT 289 143 CONECT 290 143 CONECT 291 144 CONECT 292 144 CONECT 293 145 CONECT 294 148 CONECT 295 149 CONECT 296 150 CONECT 297 150 CONECT 298 150 CONECT 299 151 CONECT 300 151 CONECT 301 152 CONECT 302 152 CONECT 303 152 CONECT 304 153 CONECT 305 154 CONECT 306 154 CONECT 307 154 CONECT 308 155 CONECT 309 155 CONECT 310 155 CONECT 311 156 CONECT 312 157 CONECT 313 157 CONECT 314 157 CONECT 315 158 CONECT 316 158 CONECT 317 159 CONECT 318 159 CONECT 319 159 MASTER 0 0 0 0 0 0 0 0 319 0 650 0 END SMILES for NP0013736 (Streptomonomicin)[H]OC(=O)[C@@]1([H])N(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@@]([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])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C3([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0013736 (Streptomonomicin)InChI=1S/C107H160N22O30/c1-16-57(12)86(124-95(146)72-47-82(137)113-75(50-130)96(147)116-67(40-53(4)5)90(141)110-49-84(139)114-76(51-131)97(148)122-77(52-132)106(157)128-38-20-23-79(128)99(150)119-70(43-61-25-31-64(133)32-26-61)92(143)117-71(46-81(108)136)93(144)118-72)101(152)120-68(41-54(6)7)91(142)109-48-83(138)112-73(44-62-27-33-65(134)34-28-62)104(155)127-37-19-22-78(127)98(149)111-60(15)89(140)115-69(42-55(8)9)94(145)125-88(59(14)18-3)103(154)123-85(56(10)11)100(151)126-87(58(13)17-2)102(153)121-74(45-63-29-35-66(135)36-30-63)105(156)129-39-21-24-80(129)107(158)159/h25-36,53-60,67-80,85-88,130-135H,16-24,37-52H2,1-15H3,(H2,108,136)(H,109,142)(H,110,141)(H,111,149)(H,112,138)(H,113,137)(H,114,139)(H,115,140)(H,116,147)(H,117,143)(H,118,144)(H,119,150)(H,120,152)(H,121,153)(H,122,148)(H,123,154)(H,124,146)(H,125,145)(H,126,151)(H,158,159)/t57-,58-,59-,60-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-/m0/s1 3D Structure for NP0013736 (Streptomonomicin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C107H160N22O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2234.5810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2233.16707 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-{2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(3S,6S,9S,13S,16S,22S,25S,30aS)-6-(carbamoylmethyl)-13,22,25-tris(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-1,4,7,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-9-yl]formamido}-3-methylpentanamido]-4-methylpentanamido]acetamido}-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-{2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(3S,6S,9S,13S,16S,22S,25S,30aS)-6-(carbamoylmethyl)-13,22,25-tris(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-1,4,7,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-9-yl]formamido}-3-methylpentanamido]-4-methylpentanamido]acetamido}-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C107H160N22O30/c1-16-57(12)86(124-95(146)72-47-82(137)113-75(50-130)96(147)116-67(40-53(4)5)90(141)110-49-84(139)114-76(51-131)97(148)122-77(52-132)106(157)128-38-20-23-79(128)99(150)119-70(43-61-25-31-64(133)32-26-61)92(143)117-71(46-81(108)136)93(144)118-72)101(152)120-68(41-54(6)7)91(142)109-48-83(138)112-73(44-62-27-33-65(134)34-28-62)104(155)127-37-19-22-78(127)98(149)111-60(15)89(140)115-69(42-55(8)9)94(145)125-88(59(14)18-3)103(154)123-85(56(10)11)100(151)126-87(58(13)17-2)102(153)121-74(45-63-29-35-66(135)36-30-63)105(156)129-39-21-24-80(129)107(158)159/h25-36,53-60,67-80,85-88,130-135H,16-24,37-52H2,1-15H3,(H2,108,136)(H,109,142)(H,110,141)(H,111,149)(H,112,138)(H,113,137)(H,114,139)(H,115,140)(H,116,147)(H,117,143)(H,118,144)(H,119,150)(H,120,152)(H,121,153)(H,122,148)(H,123,154)(H,124,146)(H,125,145)(H,126,151)(H,158,159)/t57-,58-,59-,60-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZUTGGQMQIWDJCW-BCPYKWEZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA003689 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440087 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584119 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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