Showing NP-Card for Leepeptin (NP0020626)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:01:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020626 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Leepeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Leepeptin is found in Streptomyces leeuwenhoekii. Leepeptin was first documented in 2019 (PMID: 31562169). Based on a literature review very few articles have been published on Leepeptin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020626 (Leepeptin)
Mrv1652307042107533D
311319 0 0 0 0 999 V2000
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M END
3D MOL for NP0020626 (Leepeptin)
RDKit 3D
311319 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0020626 (Leepeptin)
Mrv1652307042107533D
311319 0 0 0 0 999 V2000
-4.9565 -0.3893 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 0.5178 6.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7892 0.8281 5.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1963 1.7482 6.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 1.4949 4.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5939 1.8435 3.6639 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.2795 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 0.4361 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 1.5564 1.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0165 2.9427 1.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1570 4.0778 2.0285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9057 4.2250 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 3.4753 2.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 5.2029 3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 0.5580 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.3211 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 1.0424 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 -0.7095 -0.9182 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8335 -2.4440 0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.4416 -0.3374 2.9879 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.6064 -1.0005 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.4862 2.9257 1.9368 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1066 4.3504 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 4.7864 3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 6.1014 3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 7.0403 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 8.3603 2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 6.6029 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4700 3.6400 -1.3261 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9210 5.6394 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
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73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
74 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
5 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
93104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
107114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
117125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
128133 1 0 0 0 0
133134 2 0 0 0 0
133135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 2 0 0 0 0
139140 1 0 0 0 0
140141 2 0 0 0 0
141142 1 0 0 0 0
141143 1 0 0 0 0
143144 2 0 0 0 0
136145 1 0 0 0 0
145146 2 0 0 0 0
145147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 2 0 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
153154 2 0 0 0 0
154155 1 0 0 0 0
155156 2 0 0 0 0
156157 1 0 0 0 0
157158 2 0 0 0 0
148159 1 0 0 0 0
159160 2 0 0 0 0
159161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 2 0 0 0 0
163165 1 0 0 0 0
162166 1 0 0 0 0
166167 1 0 0 0 0
166168 1 0 0 0 0
81 18 1 0 0 0 0
103 95 1 0 0 0 0
113109 1 0 0 0 0
124119 1 0 0 0 0
144138 1 0 0 0 0
158150 1 0 0 0 0
40 34 1 0 0 0 0
103 98 1 0 0 0 0
158153 1 0 0 0 0
1169 1 0 0 0 0
1170 1 0 0 0 0
1171 1 0 0 0 0
2172 1 0 0 0 0
2173 1 0 0 0 0
3174 1 6 0 0 0
4175 1 0 0 0 0
4176 1 0 0 0 0
4177 1 0 0 0 0
5178 1 6 0 0 0
6179 1 0 0 0 0
9180 1 1 0 0 0
10181 1 0 0 0 0
10182 1 0 0 0 0
11183 1 0 0 0 0
11184 1 0 0 0 0
14185 1 0 0 0 0
15186 1 0 0 0 0
18187 1 6 0 0 0
19188 1 0 0 0 0
19189 1 0 0 0 0
20190 1 0 0 0 0
20191 1 0 0 0 0
23192 1 0 0 0 0
24193 1 6 0 0 0
25194 1 0 0 0 0
25195 1 0 0 0 0
26196 1 6 0 0 0
27197 1 0 0 0 0
27198 1 0 0 0 0
27199 1 0 0 0 0
28200 1 0 0 0 0
28201 1 0 0 0 0
28202 1 0 0 0 0
31203 1 0 0 0 0
32204 1 1 0 0 0
33205 1 0 0 0 0
33206 1 0 0 0 0
35207 1 0 0 0 0
36208 1 0 0 0 0
38209 1 0 0 0 0
39210 1 0 0 0 0
40211 1 0 0 0 0
43212 1 0 0 0 0
44213 1 0 0 0 0
44214 1 0 0 0 0
47215 1 0 0 0 0
48216 1 1 0 0 0
49217 1 6 0 0 0
50218 1 0 0 0 0
50219 1 0 0 0 0
50220 1 0 0 0 0
51221 1 0 0 0 0
51222 1 0 0 0 0
51223 1 0 0 0 0
54224 1 0 0 0 0
55225 1 1 0 0 0
56226 1 0 0 0 0
56227 1 0 0 0 0
57228 1 0 0 0 0
57229 1 0 0 0 0
58230 1 0 0 0 0
58231 1 0 0 0 0
59232 1 0 0 0 0
61233 1 0 0 0 0
62234 1 0 0 0 0
62235 1 0 0 0 0
65236 1 0 0 0 0
66237 1 1 0 0 0
67238 1 0 0 0 0
67239 1 0 0 0 0
69240 1 0 0 0 0
69241 1 0 0 0 0
73242 1 0 0 0 0
74243 1 6 0 0 0
75244 1 0 0 0 0
75245 1 0 0 0 0
78246 1 0 0 0 0
81247 1 0 0 0 0
84248 1 0 0 0 0
85249 1 1 0 0 0
86250 1 0 0 0 0
86251 1 0 0 0 0
88252 1 0 0 0 0
88253 1 0 0 0 0
92254 1 0 0 0 0
93255 1 1 0 0 0
94256 1 0 0 0 0
94257 1 0 0 0 0
96258 1 0 0 0 0
97259 1 0 0 0 0
99260 1 0 0 0 0
100261 1 0 0 0 0
101262 1 0 0 0 0
102263 1 0 0 0 0
106264 1 0 0 0 0
107265 1 6 0 0 0
108266 1 0 0 0 0
108267 1 0 0 0 0
110268 1 0 0 0 0
112269 1 0 0 0 0
113270 1 0 0 0 0
116271 1 0 0 0 0
117272 1 1 0 0 0
118273 1 0 0 0 0
118274 1 0 0 0 0
120275 1 0 0 0 0
121276 1 0 0 0 0
122277 1 0 0 0 0
123278 1 0 0 0 0
124279 1 0 0 0 0
127280 1 0 0 0 0
128281 1 1 0 0 0
129282 1 0 0 0 0
129283 1 0 0 0 0
132284 1 0 0 0 0
135285 1 0 0 0 0
136286 1 1 0 0 0
137287 1 0 0 0 0
137288 1 0 0 0 0
139289 1 0 0 0 0
140290 1 0 0 0 0
142291 1 0 0 0 0
143292 1 0 0 0 0
144293 1 0 0 0 0
147294 1 0 0 0 0
148295 1 6 0 0 0
149296 1 0 0 0 0
149297 1 0 0 0 0
151298 1 0 0 0 0
152299 1 0 0 0 0
154300 1 0 0 0 0
155301 1 0 0 0 0
156302 1 0 0 0 0
157303 1 0 0 0 0
161304 1 0 0 0 0
162305 1 1 0 0 0
165306 1 0 0 0 0
166307 1 1 0 0 0
167308 1 0 0 0 0
167309 1 0 0 0 0
167310 1 0 0 0 0
168311 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020626
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([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)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[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)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C110H143N27O31/c1-8-55(6)91(136-96(154)71(33-35-87(145)146)122-95(153)70-32-34-85(143)121-72(37-53(2)3)97(155)125-73(39-58-24-28-63(139)29-25-58)93(151)119-51-86(144)135-90(54(4)5)107(165)124-69(23-16-36-116-110(113)114)94(152)131-79(44-83(111)141)102(160)133-81(46-88(147)148)104(162)123-70)108(166)134-80(45-84(112)142)103(161)128-76(41-60-48-117-67-21-14-12-19-65(60)67)100(158)130-78(43-62-50-115-52-120-62)101(159)126-74(38-57-17-10-9-11-18-57)99(157)132-82(47-89(149)150)105(163)127-75(40-59-26-30-64(140)31-27-59)98(156)129-77(106(164)137-92(56(7)138)109(167)168)42-61-49-118-68-22-15-13-20-66(61)68/h9-15,17-22,24-31,48-50,52-56,69-82,90-92,117-118,138-140H,8,16,23,32-47,51H2,1-7H3,(H2,111,141)(H2,112,142)(H,115,120)(H,119,151)(H,121,143)(H,122,153)(H,123,162)(H,124,165)(H,125,155)(H,126,159)(H,127,163)(H,128,161)(H,129,156)(H,130,158)(H,131,152)(H,132,157)(H,133,160)(H,134,166)(H,135,144)(H,136,154)(H,137,164)(H,145,146)(H,147,148)(H,149,150)(H,167,168)(H4,113,114,116)/t55-,56+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,90-,91-,92+/m0/s1
> <INCHI_KEY>
UDBDQVQDKZANRU-GYZZVETDSA-N
> <FORMULA>
C110H143N27O31
> <MOLECULAR_WEIGHT>
2339.512
> <EXACT_MASS>
2338.044330933
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
311
> <JCHEM_AVERAGE_POLARIZABILITY>
233.96639818062505
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
33
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(2S,5S,11S,14S,17S,23S)-14-(3-carbamimidamidopropyl)-17-(carbamoylmethyl)-20-(carboxymethyl)-5-[(4-hydroxyphenyl)methyl]-2-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-11-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
> <JCHEM_LOGP>
-9.629345219118816
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.3425980874667243
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9078314129834926
> <JCHEM_PKA_STRONGEST_BASIC>
11.88741636062364
> <JCHEM_POLAR_SURFACE_AREA>
942.0300000000001
> <JCHEM_REFRACTIVITY>
598.6717000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(2S,5S,11S,14S,17S,23S)-14-(3-carbamimidamidopropyl)-17-(carbamoylmethyl)-20-(carboxymethyl)-5-[(4-hydroxyphenyl)methyl]-11-isopropyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020626 (Leepeptin)
RDKit 3D
311319 0 0 0 0 0 0 0 0999 V2000
-4.9565 -0.3893 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 0.5178 6.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 0.8281 5.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1963 1.7482 6.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 1.4949 4.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5939 1.8435 3.6639 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.2795 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 0.4361 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 1.5564 1.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0165 2.9427 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 4.0778 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 4.2250 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 3.4753 2.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 5.2029 3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 0.5580 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.3211 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 1.0424 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 -0.7095 -0.9182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5873 -2.0375 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -2.4440 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -2.1599 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -2.4829 2.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -1.6243 2.9028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 -0.3374 2.9879 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7512 0.1970 4.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6509 -0.5385 5.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7724 0.3937 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 -1.7928 5.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6621 -0.1891 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6064 -1.0005 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8483 0.7387 1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 2.1401 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4862 2.9257 1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 4.3504 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 4.7864 3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 6.1014 3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 7.0403 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 8.3603 2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 6.6029 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5612 5.2774 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6089 2.6749 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 2.1687 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 3.5996 -0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 3.6400 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 4.5667 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 5.6394 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 4.3436 -3.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 3.9870 -3.4592 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0743 4.9050 -4.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2085 6.3544 -3.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 4.5425 -4.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 2.5518 -3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 1.9616 -2.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 1.8087 -4.8797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 1.6884 -6.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3735 2.6158 -7.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 2.6707 -7.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 1.3867 -8.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 0.7665 -9.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 1.3057 -10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8712 1.4372 -11.1382 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 1.6925 -11.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 0.2969 -6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 0.1681 -7.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -0.8589 -6.3395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 -1.5242 -5.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3552 -2.8744 -4.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 -3.7970 -6.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -3.6424 -7.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -4.8161 -6.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 -1.7241 -5.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.9098 -5.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 -0.8649 -4.9595 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 -0.3310 -3.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2240 1.1625 -3.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 1.7150 -4.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 0.9632 -5.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 3.0755 -4.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -1.0401 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -2.2464 -2.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -0.6923 -1.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 2.8283 4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 3.6880 5.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 3.0560 4.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 4.2137 4.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7700 5.3884 4.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 6.6428 4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9037 7.8560 4.9958 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7622 6.6439 4.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 4.5486 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3068 4.4504 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4729 4.9382 2.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6629 5.2026 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8704 6.3666 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 6.7760 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8876 6.2744 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7299 6.9964 -3.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 7.9741 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3292 8.9547 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 9.8474 -3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 9.7550 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 8.7593 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3716 7.8396 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4610 3.9093 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1543 2.9452 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6300 3.5739 -0.8758 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 2.1976 -1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7754 2.1460 -2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 3.0287 -3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1087 2.6727 -4.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2750 3.7050 -5.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5082 4.7150 -5.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020626 (Leepeptin)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 -4.957 -0.389 5.140 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.217 0.518 6.067 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.789 0.828 5.581 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.196 1.748 6.649 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.911 1.495 4.252 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.594 1.843 3.664 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.218 1.280 2.441 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.025 0.436 1.906 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.006 1.556 1.716 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.017 2.943 1.058 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.157 4.078 2.029 0.00 0.00 C+0 HETATM 12 C UNK 0 0.906 4.225 3.010 0.00 0.00 C+0 HETATM 13 O UNK 0 1.898 3.475 2.995 0.00 0.00 O+0 HETATM 14 O UNK 0 0.836 5.203 3.982 0.00 0.00 O+0 HETATM 15 N UNK 0 0.231 0.558 0.646 0.00 0.00 N+0 HETATM 16 C UNK 0 1.517 0.321 0.102 0.00 0.00 C+0 HETATM 17 O UNK 0 2.418 1.042 0.540 0.00 0.00 O+0 HETATM 18 C UNK 0 1.834 -0.710 -0.918 0.00 0.00 C+0 HETATM 19 C UNK 0 1.587 -2.038 -0.119 0.00 0.00 C+0 HETATM 20 C UNK 0 2.833 -2.444 0.619 0.00 0.00 C+0 HETATM 21 C UNK 0 2.825 -2.160 2.077 0.00 0.00 C+0 HETATM 22 O UNK 0 1.689 -2.483 2.606 0.00 0.00 O+0 HETATM 23 N UNK 0 3.829 -1.624 2.903 0.00 0.00 N+0 HETATM 24 C UNK 0 4.442 -0.337 2.988 0.00 0.00 C+0 HETATM 25 C UNK 0 4.751 0.197 4.348 0.00 0.00 C+0 HETATM 26 C UNK 0 5.651 -0.539 5.254 0.00 0.00 C+0 HETATM 27 C UNK 0 5.772 0.394 6.514 0.00 0.00 C+0 HETATM 28 C UNK 0 5.019 -1.793 5.883 0.00 0.00 C+0 HETATM 29 C UNK 0 5.662 -0.189 2.147 0.00 0.00 C+0 HETATM 30 O UNK 0 6.606 -1.000 2.437 0.00 0.00 O+0 HETATM 31 N UNK 0 5.848 0.739 1.098 0.00 0.00 N+0 HETATM 32 C UNK 0 5.435 2.140 1.103 0.00 0.00 C+0 HETATM 33 C UNK 0 6.486 2.926 1.937 0.00 0.00 C+0 HETATM 34 C UNK 0 6.107 4.350 2.006 0.00 0.00 C+0 HETATM 35 C UNK 0 5.249 4.786 3.004 0.00 0.00 C+0 HETATM 36 C UNK 0 4.843 6.101 3.116 0.00 0.00 C+0 HETATM 37 C UNK 0 5.303 7.040 2.205 0.00 0.00 C+0 HETATM 38 O UNK 0 4.906 8.360 2.310 0.00 0.00 O+0 HETATM 39 C UNK 0 6.147 6.603 1.226 0.00 0.00 C+0 HETATM 40 C UNK 0 6.561 5.277 1.103 0.00 0.00 C+0 HETATM 41 C UNK 0 5.609 2.675 -0.265 0.00 0.00 C+0 HETATM 42 O UNK 0 6.638 2.169 -0.867 0.00 0.00 O+0 HETATM 43 N UNK 0 4.879 3.600 -0.988 0.00 0.00 N+0 HETATM 44 C UNK 0 3.470 3.640 -1.326 0.00 0.00 C+0 HETATM 45 C UNK 0 3.202 4.567 -2.472 0.00 0.00 C+0 HETATM 46 O UNK 0 3.921 5.639 -2.428 0.00 0.00 O+0 HETATM 47 N UNK 0 2.287 4.344 -3.503 0.00 0.00 N+0 HETATM 48 C UNK 0 0.903 3.987 -3.459 0.00 0.00 C+0 HETATM 49 C UNK 0 0.074 4.905 -4.373 0.00 0.00 C+0 HETATM 50 C UNK 0 0.209 6.354 -3.905 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.355 4.543 -4.449 0.00 0.00 C+0 HETATM 52 C UNK 0 0.613 2.552 -3.709 0.00 0.00 C+0 HETATM 53 O UNK 0 0.232 1.962 -2.600 0.00 0.00 O+0 HETATM 54 N UNK 0 0.689 1.809 -4.880 0.00 0.00 N+0 HETATM 55 C UNK 0 0.017 1.688 -6.110 0.00 0.00 C+0 HETATM 56 C UNK 0 0.374 2.616 -7.230 0.00 0.00 C+0 HETATM 57 C UNK 0 1.775 2.671 -7.668 0.00 0.00 C+0 HETATM 58 C UNK 0 2.416 1.387 -8.126 0.00 0.00 C+0 HETATM 59 N UNK 0 1.744 0.767 -9.233 0.00 0.00 N+0 HETATM 60 C UNK 0 1.734 1.306 -10.544 0.00 0.00 C+0 HETATM 61 N UNK 0 2.871 1.437 -11.138 0.00 0.00 N+0 HETATM 62 N UNK 0 0.558 1.692 -11.230 0.00 0.00 N+0 HETATM 63 C UNK 0 -0.123 0.297 -6.609 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.086 0.168 -7.476 0.00 0.00 O+0 HETATM 65 N UNK 0 0.552 -0.859 -6.340 0.00 0.00 N+0 HETATM 66 C UNK 0 1.041 -1.524 -5.146 0.00 0.00 C+0 HETATM 67 C UNK 0 0.355 -2.874 -4.990 0.00 0.00 C+0 HETATM 68 C UNK 0 0.538 -3.797 -6.122 0.00 0.00 C+0 HETATM 69 N UNK 0 -0.135 -3.642 -7.365 0.00 0.00 N+0 HETATM 70 O UNK 0 1.318 -4.816 -6.082 0.00 0.00 O+0 HETATM 71 C UNK 0 2.502 -1.724 -5.224 0.00 0.00 C+0 HETATM 72 O UNK 0 2.861 -2.910 -5.612 0.00 0.00 O+0 HETATM 73 N UNK 0 3.560 -0.865 -4.960 0.00 0.00 N+0 HETATM 74 C UNK 0 4.146 -0.331 -3.766 0.00 0.00 C+0 HETATM 75 C UNK 0 4.224 1.163 -3.674 0.00 0.00 C+0 HETATM 76 C UNK 0 5.043 1.715 -4.764 0.00 0.00 C+0 HETATM 77 O UNK 0 5.649 0.963 -5.550 0.00 0.00 O+0 HETATM 78 O UNK 0 5.187 3.075 -4.978 0.00 0.00 O+0 HETATM 79 C UNK 0 3.877 -1.040 -2.501 0.00 0.00 C+0 HETATM 80 O UNK 0 4.405 -2.246 -2.585 0.00 0.00 O+0 HETATM 81 N UNK 0 3.220 -0.692 -1.322 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.594 2.828 4.473 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.911 3.688 5.082 0.00 0.00 O+0 HETATM 84 N UNK 0 -4.869 3.056 4.013 0.00 0.00 N+0 HETATM 85 C UNK 0 -5.713 4.214 4.084 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.770 5.388 4.547 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.540 6.643 4.641 0.00 0.00 C+0 HETATM 88 N UNK 0 -4.904 7.856 4.996 0.00 0.00 N+0 HETATM 89 O UNK 0 -6.762 6.644 4.412 0.00 0.00 O+0 HETATM 90 C UNK 0 -6.230 4.549 2.763 0.00 0.00 C+0 HETATM 91 O UNK 0 -5.307 4.450 1.839 0.00 0.00 O+0 HETATM 92 N UNK 0 -7.473 4.938 2.295 0.00 0.00 N+0 HETATM 93 C UNK 0 -7.663 5.203 0.840 0.00 0.00 C+0 HETATM 94 C UNK 0 -6.870 6.367 0.451 0.00 0.00 C+0 HETATM 95 C UNK 0 -7.056 6.776 -0.973 0.00 0.00 C+0 HETATM 96 C UNK 0 -7.888 6.274 -1.925 0.00 0.00 C+0 HETATM 97 N UNK 0 -7.730 6.996 -3.042 0.00 0.00 N+0 HETATM 98 C UNK 0 -6.810 7.974 -2.857 0.00 0.00 C+0 HETATM 99 C UNK 0 -6.329 8.955 -3.691 0.00 0.00 C+0 HETATM 100 C UNK 0 -5.387 9.847 -3.237 0.00 0.00 C+0 HETATM 101 C UNK 0 -4.925 9.755 -1.945 0.00 0.00 C+0 HETATM 102 C UNK 0 -5.430 8.759 -1.141 0.00 0.00 C+0 HETATM 103 C UNK 0 -6.372 7.840 -1.534 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.461 3.909 0.192 0.00 0.00 C+0 HETATM 105 O UNK 0 -8.154 2.945 0.700 0.00 0.00 O+0 HETATM 106 N UNK 0 -6.630 3.574 -0.876 0.00 0.00 N+0 HETATM 107 C UNK 0 -6.614 2.198 -1.405 0.00 0.00 C+0 HETATM 108 C UNK 0 -5.775 2.146 -2.609 0.00 0.00 C+0 HETATM 109 C UNK 0 -6.212 3.029 -3.713 0.00 0.00 C+0 HETATM 110 C UNK 0 -7.109 2.673 -4.719 0.00 0.00 C+0 HETATM 111 N UNK 0 -7.275 3.705 -5.555 0.00 0.00 N+0 HETATM 112 C UNK 0 -6.508 4.715 -5.108 0.00 0.00 C+0 HETATM 113 N UNK 0 -5.874 4.303 -4.005 0.00 0.00 N+0 HETATM 114 C UNK 0 -6.160 1.237 -0.333 0.00 0.00 C+0 HETATM 115 O UNK 0 -5.779 1.769 0.745 0.00 0.00 O+0 HETATM 116 N UNK 0 -6.150 -0.170 -0.476 0.00 0.00 N+0 HETATM 117 C UNK 0 -5.703 -0.933 0.690 0.00 0.00 C+0 HETATM 118 C UNK 0 -6.986 -1.105 1.579 0.00 0.00 C+0 HETATM 119 C UNK 0 -8.017 -1.828 0.783 0.00 0.00 C+0 HETATM 120 C UNK 0 -8.808 -1.065 -0.043 0.00 0.00 C+0 HETATM 121 C UNK 0 -9.790 -1.638 -0.826 0.00 0.00 C+0 HETATM 122 C UNK 0 -9.931 -3.004 -0.740 0.00 0.00 C+0 HETATM 123 C UNK 0 -9.149 -3.781 0.082 0.00 0.00 C+0 HETATM 124 C UNK 0 -8.183 -3.171 0.848 0.00 0.00 C+0 HETATM 125 C UNK 0 -5.119 -2.239 0.439 0.00 0.00 C+0 HETATM 126 O UNK 0 -5.697 -3.012 -0.367 0.00 0.00 O+0 HETATM 127 N UNK 0 -3.941 -2.711 1.041 0.00 0.00 N+0 HETATM 128 C UNK 0 -3.311 -3.980 0.895 0.00 0.00 C+0 HETATM 129 C UNK 0 -2.844 -4.268 -0.537 0.00 0.00 C+0 HETATM 130 C UNK 0 -1.898 -3.258 -1.019 0.00 0.00 C+0 HETATM 131 O UNK 0 -1.660 -2.290 -0.290 0.00 0.00 O+0 HETATM 132 O UNK 0 -1.299 -3.394 -2.241 0.00 0.00 O+0 HETATM 133 C UNK 0 -2.287 -4.283 1.897 0.00 0.00 C+0 HETATM 134 O UNK 0 -2.091 -3.411 2.810 0.00 0.00 O+0 HETATM 135 N UNK 0 -1.537 -5.440 1.899 0.00 0.00 N+0 HETATM 136 C UNK 0 -0.488 -5.823 2.865 0.00 0.00 C+0 HETATM 137 C UNK 0 -1.017 -7.042 3.542 0.00 0.00 C+0 HETATM 138 C UNK 0 -0.250 -7.691 4.580 0.00 0.00 C+0 HETATM 139 C UNK 0 0.511 -8.806 4.379 0.00 0.00 C+0 HETATM 140 C UNK 0 1.234 -9.422 5.387 0.00 0.00 C+0 HETATM 141 C UNK 0 1.189 -8.899 6.641 0.00 0.00 C+0 HETATM 142 O UNK 0 1.898 -9.492 7.680 0.00 0.00 O+0 HETATM 143 C UNK 0 0.422 -7.762 6.890 0.00 0.00 C+0 HETATM 144 C UNK 0 -0.291 -7.159 5.875 0.00 0.00 C+0 HETATM 145 C UNK 0 0.779 -6.032 2.176 0.00 0.00 C+0 HETATM 146 O UNK 0 0.788 -5.678 0.924 0.00 0.00 O+0 HETATM 147 N UNK 0 1.969 -6.553 2.660 0.00 0.00 N+0 HETATM 148 C UNK 0 3.135 -6.689 1.813 0.00 0.00 C+0 HETATM 149 C UNK 0 4.262 -7.439 2.386 0.00 0.00 C+0 HETATM 150 C UNK 0 4.909 -6.969 3.611 0.00 0.00 C+0 HETATM 151 C UNK 0 4.700 -7.455 4.916 0.00 0.00 C+0 HETATM 152 N UNK 0 5.476 -6.805 5.784 0.00 0.00 N+0 HETATM 153 C UNK 0 6.219 -5.881 5.127 0.00 0.00 C+0 HETATM 154 C UNK 0 7.168 -4.970 5.522 0.00 0.00 C+0 HETATM 155 C UNK 0 7.817 -4.119 4.634 0.00 0.00 C+0 HETATM 156 C UNK 0 7.463 -4.229 3.309 0.00 0.00 C+0 HETATM 157 C UNK 0 6.513 -5.143 2.926 0.00 0.00 C+0 HETATM 158 C UNK 0 5.869 -5.984 3.803 0.00 0.00 C+0 HETATM 159 C UNK 0 2.640 -7.560 0.645 0.00 0.00 C+0 HETATM 160 O UNK 0 1.522 -8.085 0.635 0.00 0.00 O+0 HETATM 161 N UNK 0 3.511 -7.751 -0.457 0.00 0.00 N+0 HETATM 162 C UNK 0 3.166 -8.531 -1.623 0.00 0.00 C+0 HETATM 163 C UNK 0 3.051 -7.645 -2.820 0.00 0.00 C+0 HETATM 164 O UNK 0 3.251 -6.416 -2.688 0.00 0.00 O+0 HETATM 165 O UNK 0 2.730 -8.158 -4.057 0.00 0.00 O+0 HETATM 166 C UNK 0 4.145 -9.615 -1.915 0.00 0.00 C+0 HETATM 167 C UNK 0 3.734 -10.364 -3.171 0.00 0.00 C+0 HETATM 168 O UNK 0 5.431 -9.085 -2.139 0.00 0.00 O+0 HETATM 169 H UNK 0 -5.785 0.148 4.636 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.477 -1.214 5.716 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.241 -0.866 4.453 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.796 1.464 6.163 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.223 0.051 7.064 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.229 -0.116 5.527 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.398 2.316 6.183 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.855 1.162 7.522 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.949 2.457 7.044 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.503 0.889 3.579 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.001 2.480 4.181 0.00 0.00 H+0 HETATM 180 H UNK 0 0.881 1.559 2.337 0.00 0.00 H+0 HETATM 181 H UNK 0 1.000 3.040 0.609 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.832 3.016 0.327 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.184 4.135 2.469 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.113 5.015 1.385 0.00 0.00 H+0 HETATM 185 H UNK 0 1.264 5.085 4.880 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.585 0.039 0.306 0.00 0.00 H+0 HETATM 187 H UNK 0 1.096 -0.657 -1.713 0.00 0.00 H+0 HETATM 188 H UNK 0 1.336 -2.772 -0.873 0.00 0.00 H+0 HETATM 189 H UNK 0 0.815 -1.849 0.620 0.00 0.00 H+0 HETATM 190 H UNK 0 2.839 -3.593 0.476 0.00 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1.807 3.337 -8.586 0.00 0.00 H+0 HETATM 230 H UNK 0 2.504 0.659 -7.301 0.00 0.00 H+0 HETATM 231 H UNK 0 3.460 1.658 -8.498 0.00 0.00 H+0 HETATM 232 H UNK 0 1.207 -0.148 -9.136 0.00 0.00 H+0 HETATM 233 H UNK 0 3.015 1.814 -12.088 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.396 1.638 -10.796 0.00 0.00 H+0 HETATM 235 H UNK 0 0.589 2.050 -12.207 0.00 0.00 H+0 HETATM 236 H UNK 0 0.824 -1.486 -7.187 0.00 0.00 H+0 HETATM 237 H UNK 0 0.848 -0.994 -4.195 0.00 0.00 H+0 HETATM 238 H UNK 0 0.768 -3.346 -4.097 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.750 -2.679 -4.928 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.114 -3.315 -7.356 0.00 0.00 H+0 HETATM 241 H UNK 0 0.328 -3.851 -8.258 0.00 0.00 H+0 HETATM 242 H UNK 0 4.065 -0.541 -5.891 0.00 0.00 H+0 HETATM 243 H UNK 0 5.300 -0.572 -3.962 0.00 0.00 H+0 HETATM 244 H UNK 0 4.839 1.325 -2.711 0.00 0.00 H+0 HETATM 245 H UNK 0 3.258 1.638 -3.571 0.00 0.00 H+0 HETATM 246 H UNK 0 5.285 3.503 -5.853 0.00 0.00 H+0 HETATM 247 H UNK 0 3.846 -0.364 -0.502 0.00 0.00 H+0 HETATM 248 H UNK 0 -5.342 2.217 3.506 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.424 4.191 4.886 0.00 0.00 H+0 HETATM 250 H UNK 0 -3.877 5.438 3.955 0.00 0.00 H+0 HETATM 251 H UNK 0 -4.494 5.130 5.609 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.164 7.918 5.736 0.00 0.00 H+0 HETATM 253 H UNK 0 -5.143 8.773 4.525 0.00 0.00 H+0 HETATM 254 H UNK 0 -8.313 5.057 2.896 0.00 0.00 H+0 HETATM 255 H UNK 0 -8.755 5.524 0.755 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.826 6.279 0.720 0.00 0.00 H+0 HETATM 257 H UNK 0 -7.248 7.253 1.041 0.00 0.00 H+0 HETATM 258 H UNK 0 -8.565 5.424 -1.761 0.00 0.00 H+0 HETATM 259 H UNK 0 -8.251 6.825 -3.947 0.00 0.00 H+0 HETATM 260 H UNK 0 -6.663 9.055 -4.708 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.992 10.640 -3.879 0.00 0.00 H+0 HETATM 262 H UNK 0 -4.181 10.462 -1.619 0.00 0.00 H+0 HETATM 263 H UNK 0 -5.061 8.684 -0.114 0.00 0.00 H+0 HETATM 264 H UNK 0 -6.000 4.269 -1.308 0.00 0.00 H+0 HETATM 265 H UNK 0 -7.685 1.918 -1.593 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.694 2.318 -2.396 0.00 0.00 H+0 HETATM 267 H UNK 0 -5.800 1.091 -3.019 0.00 0.00 H+0 HETATM 268 H UNK 0 -7.609 1.722 -4.836 0.00 0.00 H+0 HETATM 269 H UNK 0 -6.380 5.723 -5.522 0.00 0.00 H+0 HETATM 270 H UNK 0 -5.210 4.900 -3.462 0.00 0.00 H+0 HETATM 271 H UNK 0 -6.443 -0.615 -1.349 0.00 0.00 H+0 HETATM 272 H UNK 0 -5.053 -0.297 1.294 0.00 0.00 H+0 HETATM 273 H UNK 0 -6.700 -1.700 2.427 0.00 0.00 H+0 HETATM 274 H UNK 0 -7.349 -0.123 1.884 0.00 0.00 H+0 HETATM 275 H UNK 0 -8.710 0.020 -0.138 0.00 0.00 H+0 HETATM 276 H UNK 0 -10.414 -1.030 -1.479 0.00 0.00 H+0 HETATM 277 H UNK 0 -10.685 -3.489 -1.348 0.00 0.00 H+0 HETATM 278 H UNK 0 -9.286 -4.872 0.129 0.00 0.00 H+0 HETATM 279 H UNK 0 -7.551 -3.789 1.508 0.00 0.00 H+0 HETATM 280 H UNK 0 -3.454 -2.028 1.700 0.00 0.00 H+0 HETATM 281 H UNK 0 -4.151 -4.753 0.998 0.00 0.00 H+0 HETATM 282 H UNK 0 -2.324 -5.233 -0.523 0.00 0.00 H+0 HETATM 283 H UNK 0 -3.734 -4.398 -1.192 0.00 0.00 H+0 HETATM 284 H UNK 0 -1.739 -3.788 -3.065 0.00 0.00 H+0 HETATM 285 H UNK 0 -1.691 -6.166 1.142 0.00 0.00 H+0 HETATM 286 H UNK 0 -0.382 -5.025 3.633 0.00 0.00 H+0 HETATM 287 H UNK 0 -1.193 -7.787 2.691 0.00 0.00 H+0 HETATM 288 H UNK 0 -2.090 -6.867 3.890 0.00 0.00 H+0 HETATM 289 H UNK 0 0.580 -9.258 3.395 0.00 0.00 H+0 HETATM 290 H UNK 0 1.821 -10.309 5.150 0.00 0.00 H+0 HETATM 291 H UNK 0 2.846 -9.227 7.895 0.00 0.00 H+0 HETATM 292 H UNK 0 0.388 -7.347 7.900 0.00 0.00 H+0 HETATM 293 H UNK 0 -0.883 -6.282 6.037 0.00 0.00 H+0 HETATM 294 H UNK 0 2.097 -6.830 3.649 0.00 0.00 H+0 HETATM 295 H UNK 0 3.403 -5.724 1.391 0.00 0.00 H+0 HETATM 296 H UNK 0 3.957 -8.514 2.579 0.00 0.00 H+0 HETATM 297 H UNK 0 5.112 -7.512 1.621 0.00 0.00 H+0 HETATM 298 H UNK 0 4.012 -8.234 5.159 0.00 0.00 H+0 HETATM 299 H UNK 0 5.567 -6.920 6.832 0.00 0.00 H+0 HETATM 300 H UNK 0 7.453 -4.881 6.552 0.00 0.00 H+0 HETATM 301 H UNK 0 8.556 -3.412 4.972 0.00 0.00 H+0 HETATM 302 H UNK 0 7.942 -3.596 2.582 0.00 0.00 H+0 HETATM 303 H UNK 0 6.256 -5.213 1.884 0.00 0.00 H+0 HETATM 304 H UNK 0 4.449 -7.298 -0.426 0.00 0.00 H+0 HETATM 305 H UNK 0 2.173 -8.980 -1.428 0.00 0.00 H+0 HETATM 306 H UNK 0 3.030 -7.770 -4.939 0.00 0.00 H+0 HETATM 307 H UNK 0 4.175 -10.319 -1.074 0.00 0.00 H+0 HETATM 308 H UNK 0 2.652 -10.364 -3.344 0.00 0.00 H+0 HETATM 309 H UNK 0 4.220 -9.942 -4.082 0.00 0.00 H+0 HETATM 310 H UNK 0 4.025 -11.448 -3.096 0.00 0.00 H+0 HETATM 311 H UNK 0 5.929 -9.622 -2.824 0.00 0.00 H+0 CONECT 1 2 169 170 171 CONECT 2 1 3 172 173 CONECT 3 2 4 5 174 CONECT 4 3 175 176 177 CONECT 5 3 6 82 178 CONECT 6 5 7 179 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 180 CONECT 10 9 11 181 182 CONECT 11 10 12 183 184 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 185 CONECT 15 9 16 186 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 81 187 CONECT 19 18 20 188 189 CONECT 20 19 21 190 191 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 192 CONECT 24 23 25 29 193 CONECT 25 24 26 194 195 CONECT 26 25 27 28 196 CONECT 27 26 197 198 199 CONECT 28 26 200 201 202 CONECT 29 24 30 31 CONECT 30 29 CONECT 31 29 32 203 CONECT 32 31 33 41 204 CONECT 33 32 34 205 206 CONECT 34 33 35 40 CONECT 35 34 36 207 CONECT 36 35 37 208 CONECT 37 36 38 39 CONECT 38 37 209 CONECT 39 37 40 210 CONECT 40 39 34 211 CONECT 41 32 42 43 CONECT 42 41 CONECT 43 41 44 212 CONECT 44 43 45 213 214 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 215 CONECT 48 47 49 52 216 CONECT 49 48 50 51 217 CONECT 50 49 218 219 220 CONECT 51 49 221 222 223 CONECT 52 48 53 54 CONECT 53 52 CONECT 54 52 55 224 CONECT 55 54 56 63 225 CONECT 56 55 57 226 227 CONECT 57 56 58 228 229 CONECT 58 57 59 230 231 CONECT 59 58 60 232 CONECT 60 59 61 62 CONECT 61 60 233 CONECT 62 60 234 235 CONECT 63 55 64 65 CONECT 64 63 CONECT 65 63 66 236 CONECT 66 65 67 71 237 CONECT 67 66 68 238 239 CONECT 68 67 69 70 CONECT 69 68 240 241 CONECT 70 68 CONECT 71 66 72 73 CONECT 72 71 CONECT 73 71 74 242 CONECT 74 73 75 79 243 CONECT 75 74 76 244 245 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 246 CONECT 79 74 80 81 CONECT 80 79 CONECT 81 79 18 247 CONECT 82 5 83 84 CONECT 83 82 CONECT 84 82 85 248 CONECT 85 84 86 90 249 CONECT 86 85 87 250 251 CONECT 87 86 88 89 CONECT 88 87 252 253 CONECT 89 87 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 254 CONECT 93 92 94 104 255 CONECT 94 93 95 256 257 CONECT 95 94 96 103 CONECT 96 95 97 258 CONECT 97 96 98 259 CONECT 98 97 99 103 CONECT 99 98 100 260 CONECT 100 99 101 261 CONECT 101 100 102 262 CONECT 102 101 103 263 CONECT 103 102 95 98 CONECT 104 93 105 106 CONECT 105 104 CONECT 106 104 107 264 CONECT 107 106 108 114 265 CONECT 108 107 109 266 267 CONECT 109 108 110 113 CONECT 110 109 111 268 CONECT 111 110 112 CONECT 112 111 113 269 CONECT 113 112 109 270 CONECT 114 107 115 116 CONECT 115 114 CONECT 116 114 117 271 CONECT 117 116 118 125 272 CONECT 118 117 119 273 274 CONECT 119 118 120 124 CONECT 120 119 121 275 CONECT 121 120 122 276 CONECT 122 121 123 277 CONECT 123 122 124 278 CONECT 124 123 119 279 CONECT 125 117 126 127 CONECT 126 125 CONECT 127 125 128 280 CONECT 128 127 129 133 281 CONECT 129 128 130 282 283 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 284 CONECT 133 128 134 135 CONECT 134 133 CONECT 135 133 136 285 CONECT 136 135 137 145 286 CONECT 137 136 138 287 288 CONECT 138 137 139 144 CONECT 139 138 140 289 CONECT 140 139 141 290 CONECT 141 140 142 143 CONECT 142 141 291 CONECT 143 141 144 292 CONECT 144 143 138 293 CONECT 145 136 146 147 CONECT 146 145 CONECT 147 145 148 294 CONECT 148 147 149 159 295 CONECT 149 148 150 296 297 CONECT 150 149 151 158 CONECT 151 150 152 298 CONECT 152 151 153 299 CONECT 153 152 154 158 CONECT 154 153 155 300 CONECT 155 154 156 301 CONECT 156 155 157 302 CONECT 157 156 158 303 CONECT 158 157 150 153 CONECT 159 148 160 161 CONECT 160 159 CONECT 161 159 162 304 CONECT 162 161 163 166 305 CONECT 163 162 164 165 CONECT 164 163 CONECT 165 163 306 CONECT 166 162 167 168 307 CONECT 167 166 308 309 310 CONECT 168 166 311 CONECT 169 1 CONECT 170 1 CONECT 171 1 CONECT 172 2 CONECT 173 2 CONECT 174 3 CONECT 175 4 CONECT 176 4 CONECT 177 4 CONECT 178 5 CONECT 179 6 CONECT 180 9 CONECT 181 10 CONECT 182 10 CONECT 183 11 CONECT 184 11 CONECT 185 14 CONECT 186 15 CONECT 187 18 CONECT 188 19 CONECT 189 19 CONECT 190 20 CONECT 191 20 CONECT 192 23 CONECT 193 24 CONECT 194 25 CONECT 195 25 CONECT 196 26 CONECT 197 27 CONECT 198 27 CONECT 199 27 CONECT 200 28 CONECT 201 28 CONECT 202 28 CONECT 203 31 CONECT 204 32 CONECT 205 33 CONECT 206 33 CONECT 207 35 CONECT 208 36 CONECT 209 38 CONECT 210 39 CONECT 211 40 CONECT 212 43 CONECT 213 44 CONECT 214 44 CONECT 215 47 CONECT 216 48 CONECT 217 49 CONECT 218 50 CONECT 219 50 CONECT 220 50 CONECT 221 51 CONECT 222 51 CONECT 223 51 CONECT 224 54 CONECT 225 55 CONECT 226 56 CONECT 227 56 CONECT 228 57 CONECT 229 57 CONECT 230 58 CONECT 231 58 CONECT 232 59 CONECT 233 61 CONECT 234 62 CONECT 235 62 CONECT 236 65 CONECT 237 66 CONECT 238 67 CONECT 239 67 CONECT 240 69 CONECT 241 69 CONECT 242 73 CONECT 243 74 CONECT 244 75 CONECT 245 75 CONECT 246 78 CONECT 247 81 CONECT 248 84 CONECT 249 85 CONECT 250 86 CONECT 251 86 CONECT 252 88 CONECT 253 88 CONECT 254 92 CONECT 255 93 CONECT 256 94 CONECT 257 94 CONECT 258 96 CONECT 259 97 CONECT 260 99 CONECT 261 100 CONECT 262 101 CONECT 263 102 CONECT 264 106 CONECT 265 107 CONECT 266 108 CONECT 267 108 CONECT 268 110 CONECT 269 112 CONECT 270 113 CONECT 271 116 CONECT 272 117 CONECT 273 118 CONECT 274 118 CONECT 275 120 CONECT 276 121 CONECT 277 122 CONECT 278 123 CONECT 279 124 CONECT 280 127 CONECT 281 128 CONECT 282 129 CONECT 283 129 CONECT 284 132 CONECT 285 135 CONECT 286 136 CONECT 287 137 CONECT 288 137 CONECT 289 139 CONECT 290 140 CONECT 291 142 CONECT 292 143 CONECT 293 144 CONECT 294 147 CONECT 295 148 CONECT 296 149 CONECT 297 149 CONECT 298 151 CONECT 299 152 CONECT 300 154 CONECT 301 155 CONECT 302 156 CONECT 303 157 CONECT 304 161 CONECT 305 162 CONECT 306 165 CONECT 307 166 CONECT 308 167 CONECT 309 167 CONECT 310 167 CONECT 311 168 MASTER 0 0 0 0 0 0 0 0 311 0 638 0 END SMILES for NP0020626 (Leepeptin)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([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)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[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)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0020626 (Leepeptin)InChI=1S/C110H143N27O31/c1-8-55(6)91(136-96(154)71(33-35-87(145)146)122-95(153)70-32-34-85(143)121-72(37-53(2)3)97(155)125-73(39-58-24-28-63(139)29-25-58)93(151)119-51-86(144)135-90(54(4)5)107(165)124-69(23-16-36-116-110(113)114)94(152)131-79(44-83(111)141)102(160)133-81(46-88(147)148)104(162)123-70)108(166)134-80(45-84(112)142)103(161)128-76(41-60-48-117-67-21-14-12-19-65(60)67)100(158)130-78(43-62-50-115-52-120-62)101(159)126-74(38-57-17-10-9-11-18-57)99(157)132-82(47-89(149)150)105(163)127-75(40-59-26-30-64(140)31-27-59)98(156)129-77(106(164)137-92(56(7)138)109(167)168)42-61-49-118-68-22-15-13-20-66(61)68/h9-15,17-22,24-31,48-50,52-56,69-82,90-92,117-118,138-140H,8,16,23,32-47,51H2,1-7H3,(H2,111,141)(H2,112,142)(H,115,120)(H,119,151)(H,121,143)(H,122,153)(H,123,162)(H,124,165)(H,125,155)(H,126,159)(H,127,163)(H,128,161)(H,129,156)(H,130,158)(H,131,152)(H,132,157)(H,133,160)(H,134,166)(H,135,144)(H,136,154)(H,137,164)(H,145,146)(H,147,148)(H,149,150)(H,167,168)(H4,113,114,116)/t55-,56+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,90-,91-,92+/m0/s1 3D Structure for NP0020626 (Leepeptin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C110H143N27O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2339.5120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2338.04433 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(2S,5S,11S,14S,17S,23S)-14-(3-carbamimidamidopropyl)-17-(carbamoylmethyl)-20-(carboxymethyl)-5-[(4-hydroxyphenyl)methyl]-2-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-11-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(2S,5S,11S,14S,17S,23S)-14-(3-carbamimidamidopropyl)-17-(carbamoylmethyl)-20-(carboxymethyl)-5-[(4-hydroxyphenyl)methyl]-11-isopropyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NC([C@@H](C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C110H143N27O31/c1-8-55(6)91(136-96(154)71(33-35-87(145)146)122-95(153)70-32-34-85(143)121-72(37-53(2)3)97(155)125-73(39-58-24-28-63(139)29-25-58)93(151)119-51-86(144)135-90(54(4)5)107(165)124-69(23-16-36-116-110(113)114)94(152)131-79(44-83(111)141)102(160)133-81(46-88(147)148)104(162)123-70)108(166)134-80(45-84(112)142)103(161)128-76(41-60-48-117-67-21-14-12-19-65(60)67)100(158)130-78(43-62-50-115-52-120-62)101(159)126-74(38-57-17-10-9-11-18-57)99(157)132-82(47-89(149)150)105(163)127-75(40-59-26-30-64(140)31-27-59)98(156)129-77(106(164)137-92(56(7)138)109(167)168)42-61-49-118-68-22-15-13-20-66(61)68/h9-15,17-22,24-31,48-50,52-56,69-82,90-92,117-118,138-140H,8,16,23,32-47,51H2,1-7H3,(H2,111,141)(H2,112,142)(H,115,120)(H,119,151)(H,121,143)(H,122,153)(H,123,162)(H,124,165)(H,125,155)(H,126,159)(H,127,163)(H,128,161)(H,129,156)(H,130,158)(H,131,152)(H,132,157)(H,133,160)(H,134,166)(H,135,144)(H,136,154)(H,137,164)(H,145,146)(H,147,148)(H,149,150)(H,167,168)(H4,113,114,116)/t55-,56+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,90-,91?,92?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UDBDQVQDKZANRU-GYZZVETDSA-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 | NPA027201 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683593 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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