Showing NP-Card for Catenulipeptin (NP0010898)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:42:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010898 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Catenulipeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-{[(2S)-2-({[(3S,9S,11R,15R,18S,21S)-9-{[(2S)-2-[(2-{[(2S)-2-({[(3S,9S,11R,15R,21S,24S)-9-{[(2S)-2-[(2-{[2-({2-[(2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxyethylidene)amino]-3-carboxy-1-hydroxypropylidene]amino}-2,5,8,17,20,23,26-heptahydroxy-21-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-24-(propan-2-yl)-13-thia-1,4,7,16,19,22,25-heptaazaspiro[10.15]Hexacosa-1,4,7,16,19,22,25-heptaen-15-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-[(2S)-butan-2-yl]-2,5,8,17,20,23-hexahydroxy-18,21-bis(2-methylpropyl)-13-thia-1,4,7,16,19,22-hexaazaspiro[10.12]Tricosa-1,4,7,16,19,22-hexaen-15-yl](hydroxy)methylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-4-methylpentanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Catenulipeptin is found in Catenulispora acidiphila and Catenulispora acidiphila DSM 44928. It was first documented in 2012 (PMID: 22725258). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-({[(3S,9S,11R,15R,18S,21S)-9-{[(2S)-2-[(2-{[(2S)-2-({[(3S,9S,11R,15R,21S,24S)-9-{[(2S)-2-[(2-{[2-({2-[(2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxyethylidene)amino]-3-carboxy-1-hydroxypropylidene]amino}-2,5,8,17,20,23,26-heptahydroxy-21-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-24-(propan-2-yl)-13-thia-1,4,7,16,19,22,25-heptaazaspiro[10.15]Hexacosa-1,4,7,16,19,22,25-heptaen-15-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-[(2S)-butan-2-yl]-2,5,8,17,20,23-hexahydroxy-18,21-bis(2-methylpropyl)-13-thia-1,4,7,16,19,22-hexaazaspiro[10.12]Tricosa-1,4,7,16,19,22-hexaen-15-yl](hydroxy)methylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-4-methylpentanoic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0010898 (Catenulipeptin)
Mrv1652307012121343D
319324 0 0 0 0 999 V2000
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M END
3D MOL for NP0010898 (Catenulipeptin)
RDKit 3D
319324 0 0 0 0 0 0 0 0999 V2000
6.3276 -4.8881 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
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160312 1 0
160313 1 0
160314 1 0
161315 1 0
161316 1 0
161317 1 0
162318 1 0
165319 1 0
M END
3D SDF for NP0010898 (Catenulipeptin)
Mrv1652307012121343D
319324 0 0 0 0 999 V2000
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1.7745 1.4993 -4.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 0.5326 -4.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 1.6845 -7.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 -0.5628 -5.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 -0.1086 -7.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 -2.8789 -6.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 1.5860 -7.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0889 3.7734 -5.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6112 3.1235 -8.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 4.3580 -8.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5439 4.3455 -7.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9474 6.8531 -7.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0993 5.7238 -5.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4652 6.2248 -6.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1598 4.9014 -9.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7011 6.5704 -9.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 5.3691 -9.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6301 2.8879 -6.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3256 4.4640 -3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7401 3.7359 -5.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1460 2.4859 -6.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 2.8587 -7.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 5.1110 -6.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 5.0136 -9.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 4.7833 -8.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 3.4061 -8.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 5.7731 -6.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 6.3867 -8.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 4.9885 -8.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 1.2002 -6.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8381 1.5196 -2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 0.1183 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 -0.3045 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8251 2.0678 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2281 1.1538 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2848 0.6196 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2316 2.3470 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 2.8465 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 2.9219 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1129 3.8034 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 -1.2870 -3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -3.1610 -1.7556 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
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13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
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43100 1 6 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
103107 1 0 0 0 0
107108 2 0 0 0 0
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109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
110114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
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118119 2 0 0 0 0
118120 1 0 0 0 0
13121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 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
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130135 1 0 0 0 0
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137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
140142 1 0 0 0 0
138143 1 0 0 0 0
143144 2 0 0 0 0
143145 1 0 0 0 0
126146 1 0 0 0 0
146147 1 0 0 0 0
147148 2 0 0 0 0
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149150 1 0 0 0 0
150151 1 0 0 0 0
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154155 1 0 0 0 0
155156 2 0 0 0 0
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157162 1 0 0 0 0
162163 1 0 0 0 0
163164 2 0 0 0 0
122165 1 0 0 0 0
165166 1 0 0 0 0
166167 2 0 0 0 0
166 5 1 0 0 0 0
23 19 1 0 0 0 0
120 39 1 0 0 0 0
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2172 1 0 0 0 0
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110262 1 1 0 0 0
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112265 1 0 0 0 0
112266 1 0 0 0 0
113267 1 0 0 0 0
116268 1 0 0 0 0
117269 1 0 0 0 0
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120271 1 0 0 0 0
121272 1 0 0 0 0
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123274 1 0 0 0 0
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125276 1 0 0 0 0
125277 1 0 0 0 0
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134283 1 0 0 0 0
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138285 1 1 0 0 0
139286 1 0 0 0 0
139287 1 0 0 0 0
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141289 1 0 0 0 0
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152302 1 0 0 0 0
152303 1 0 0 0 0
153304 1 0 0 0 0
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154307 1 0 0 0 0
157308 1 1 0 0 0
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158310 1 0 0 0 0
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161315 1 0 0 0 0
161316 1 0 0 0 0
161317 1 0 0 0 0
162318 1 0 0 0 0
165319 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010898
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C(=O)N([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]2(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]3([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]4(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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])SC4([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C3=C([H])N=C([H])N3[H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC2([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C99H152N32O34S2/c1-14-48(12)78-94(161)131-98(39-167-38-64(90(157)121-59(23-76(145)146)88(155)122-60(95(162)163)18-46(8)9)125-84(151)52(15-43(2)3)119-85(152)53(16-44(4)5)126-96(98)164)24-61(83(150)110-36-74(142)127-78)123-86(153)56(20-51-28-103-42-113-51)116-72(140)33-108-81(148)57(21-65(101)133)120-89(156)63-37-166-40-99(97(165)129-77(47(10)11)93(160)128-79(49(13)132)92(159)111-35-73(141)118-63)25-62(82(149)109-34-71(139)115-54(17-45(6)7)91(158)130-99)124-87(154)58(22-75(143)144)117-70(138)32-106-68(136)30-104-67(135)29-105-69(137)31-107-80(147)55(114-66(134)26-100)19-50-27-102-41-112-50/h27-28,41-49,52-64,77-79,132H,14-26,29-40,100H2,1-13H3,(H2,101,133)(H,102,112)(H,103,113)(H,104,135)(H,105,137)(H,106,136)(H,107,147)(H,108,148)(H,109,149)(H,110,150)(H,111,159)(H,114,134)(H,115,139)(H,116,140)(H,117,138)(H,118,141)(H,119,152)(H,120,156)(H,121,157)(H,122,155)(H,123,153)(H,124,154)(H,125,151)(H,126,164)(H,127,142)(H,128,160)(H,129,165)(H,130,158)(H,131,161)(H,143,144)(H,145,146)(H,162,163)/t48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,77-,78-,79-,98-,99-/m0/s1
> <INCHI_KEY>
AXDPBAOMGSGZMT-PMTSSQHDSA-N
> <FORMULA>
C99H152N32O34S2
> <MOLECULAR_WEIGHT>
2398.62
> <EXACT_MASS>
2397.05901245
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_ATOM_COUNT>
319
> <JCHEM_AVERAGE_POLARIZABILITY>
237.22697019447878
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
34
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(3S,9S,11R,15R,18S,21S)-9-[(2S)-2-{2-[(2S)-2-{[(3S,9S,11R,15R,21S,24S)-9-[(2S)-2-{2-[2-(2-{2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanamido]acetamido}acetamido)acetamido]acetamido}-3-carboxypropanamido]-21-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,17,20,23,26-heptaoxo-24-(propan-2-yl)-13-thia-1,4,7,16,19,22,25-heptaazaspiro[10.15]hexacosan-15-yl]formamido}-3-carbamoylpropanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-[(2S)-butan-2-yl]-18,21-bis(2-methylpropyl)-2,5,8,17,20,23-hexaoxo-13-thia-1,4,7,16,19,22-hexaazaspiro[10.12]tricosan-15-yl]formamido}-3-carboxypropanamido]-4-methylpentanoic acid
> <JCHEM_LOGP>
-24.02556251380827
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.612250669273258
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.093278811296698
> <JCHEM_PKA_STRONGEST_BASIC>
7.901901822415333
> <JCHEM_POLAR_SURFACE_AREA>
1015.2000000000003
> <JCHEM_REFRACTIVITY>
576.0363000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{[(3S,9S,11R,15R,18S,21S)-9-[(2S)-2-{2-[(2S)-2-{[(3S,9S,11R,15R,21S,24S)-9-[(2S)-2-{2-[2-(2-{2-[(2S)-2-(2-aminoacetamido)-3-(3H-imidazol-4-yl)propanamido]acetamido}acetamido)acetamido]acetamido}-3-carboxypropanamido]-21-[(1R)-1-hydroxyethyl]-24-isopropyl-3-(2-methylpropyl)-2,5,8,17,20,23,26-heptaoxo-13-thia-1,4,7,16,19,22,25-heptaazaspiro[10.15]hexacosan-15-yl]formamido}-3-carbamoylpropanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-[(2S)-butan-2-yl]-18,21-bis(2-methylpropyl)-2,5,8,17,20,23-hexaoxo-13-thia-1,4,7,16,19,22-hexaazaspiro[10.12]tricosan-15-yl]formamido}-3-carboxypropanamido]-4-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010898 (Catenulipeptin)
RDKit 3D
319324 0 0 0 0 0 0 0 0999 V2000
6.3276 -4.8881 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9704 -4.6453 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 -3.2811 1.8314 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3352 -3.1865 3.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -2.9305 1.2294 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2336 -3.9372 1.7391 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2293 -3.8074 2.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 -4.6406 3.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 -2.8278 2.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 -1.6565 1.9392 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 -1.3425 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7218 -0.1413 0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 -2.0973 -0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7629 -2.1914 -0.7991 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -2.1647 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -2.0294 -3.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 -2.2834 -1.8398 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5577 -3.5043 -2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 -3.5699 -3.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0372 -3.0866 -4.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -3.3241 -6.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 -3.9661 -5.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 -4.1168 -4.4899 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4686 -1.0621 -2.5649 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 0.0276 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7030 -0.0945 -0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 1.3996 -2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2465 2.2273 -0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 3.6252 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 4.2424 -2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 4.3940 0.2378 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4128 5.8933 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 6.1267 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8416 6.3387 -0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6615 6.1598 -2.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 4.3519 0.7244 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9653 5.1460 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 6.3074 1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010898 (Catenulipeptin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 6.328 -4.888 2.176 0.00 0.00 C+0 HETATM 2 C UNK 0 4.970 -4.645 1.491 0.00 0.00 C+0 HETATM 3 C UNK 0 4.486 -3.281 1.831 0.00 0.00 C+0 HETATM 4 C UNK 0 4.335 -3.187 3.336 0.00 0.00 C+0 HETATM 5 C UNK 0 3.126 -2.930 1.229 0.00 0.00 C+0 HETATM 6 N UNK 0 2.234 -3.937 1.739 0.00 0.00 N+0 HETATM 7 C UNK 0 1.229 -3.807 2.697 0.00 0.00 C+0 HETATM 8 O UNK 0 1.247 -4.641 3.679 0.00 0.00 O+0 HETATM 9 C UNK 0 0.130 -2.828 2.733 0.00 0.00 C+0 HETATM 10 N UNK 0 0.328 -1.657 1.939 0.00 0.00 N+0 HETATM 11 C UNK 0 -0.218 -1.343 0.690 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.722 -0.141 0.624 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.333 -2.097 -0.542 0.00 0.00 C+0 HETATM 14 N UNK 0 -1.763 -2.191 -0.799 0.00 0.00 N+0 HETATM 15 C UNK 0 -2.501 -2.165 -1.951 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.042 -2.029 -3.119 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.028 -2.283 -1.840 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.558 -3.504 -2.484 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.270 -3.570 -3.921 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.037 -3.087 -4.943 0.00 0.00 C+0 HETATM 21 N UNK 0 -4.446 -3.324 -6.144 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.301 -3.966 -5.817 0.00 0.00 C+0 HETATM 23 N UNK 0 -3.187 -4.117 -4.490 0.00 0.00 N+0 HETATM 24 N UNK 0 -4.469 -1.062 -2.565 0.00 0.00 N+0 HETATM 25 C UNK 0 -4.759 0.028 -1.753 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.703 -0.095 -0.459 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.116 1.400 -2.189 0.00 0.00 C+0 HETATM 28 N UNK 0 -5.247 2.227 -0.996 0.00 0.00 N+0 HETATM 29 C UNK 0 -5.155 3.625 -1.073 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.989 4.242 -2.130 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.221 4.394 0.238 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.413 5.893 -0.204 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.621 6.127 -0.944 0.00 0.00 C+0 HETATM 34 N UNK 0 -7.842 6.339 -0.247 0.00 0.00 N+0 HETATM 35 O UNK 0 -6.662 6.160 -2.190 0.00 0.00 O+0 HETATM 36 N UNK 0 -3.870 4.352 0.724 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.965 5.146 1.376 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.150 6.307 1.719 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.627 4.443 1.666 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.721 3.928 3.092 0.00 0.00 C+0 HETATM 41 S UNK 0 -3.316 3.172 3.295 0.00 0.00 S+0 HETATM 42 C UNK 0 -3.605 2.210 4.793 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.998 0.859 4.766 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.485 0.174 3.454 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.738 -0.651 3.716 0.00 0.00 C+0 HETATM 46 N UNK 0 -4.926 -1.824 2.927 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.129 -3.004 3.017 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.173 -3.078 3.760 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.514 -4.170 2.150 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.944 -5.307 3.155 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.391 -6.440 2.348 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.804 -7.479 2.014 0.00 0.00 O+0 HETATM 53 O UNK 0 -6.728 -6.354 1.850 0.00 0.00 O+0 HETATM 54 N UNK 0 -3.490 -4.684 1.367 0.00 0.00 N+0 HETATM 55 C UNK 0 -2.465 -5.633 1.482 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.248 -6.282 2.515 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.581 -5.887 0.293 0.00 0.00 C+0 HETATM 58 N UNK 0 -0.624 -6.930 0.497 0.00 0.00 N+0 HETATM 59 C UNK 0 0.278 -7.281 -0.575 0.00 0.00 C+0 HETATM 60 O UNK 0 0.188 -6.640 -1.638 0.00 0.00 O+0 HETATM 61 C UNK 0 1.240 -8.341 -0.392 0.00 0.00 C+0 HETATM 62 N UNK 0 2.051 -8.570 -1.564 0.00 0.00 N+0 HETATM 63 C UNK 0 2.916 -7.623 -2.166 0.00 0.00 C+0 HETATM 64 O UNK 0 2.992 -6.466 -1.662 0.00 0.00 O+0 HETATM 65 C UNK 0 3.741 -7.928 -3.348 0.00 0.00 C+0 HETATM 66 N UNK 0 4.606 -6.846 -3.773 0.00 0.00 N+0 HETATM 67 C UNK 0 5.536 -6.271 -2.899 0.00 0.00 C+0 HETATM 68 O UNK 0 5.558 -6.714 -1.693 0.00 0.00 O+0 HETATM 69 C UNK 0 6.503 -5.191 -3.261 0.00 0.00 C+0 HETATM 70 N UNK 0 7.228 -4.778 -2.097 0.00 0.00 N+0 HETATM 71 C UNK 0 8.308 -3.893 -2.002 0.00 0.00 C+0 HETATM 72 O UNK 0 8.822 -3.339 -2.971 0.00 0.00 O+0 HETATM 73 C UNK 0 8.862 -3.632 -0.567 0.00 0.00 C+0 HETATM 74 C UNK 0 8.590 -2.189 -0.336 0.00 0.00 C+0 HETATM 75 C UNK 0 9.002 -1.651 0.958 0.00 0.00 C+0 HETATM 76 C UNK 0 10.294 -1.173 1.225 0.00 0.00 C+0 HETATM 77 N UNK 0 10.315 -0.729 2.490 0.00 0.00 N+0 HETATM 78 C UNK 0 9.086 -0.900 3.059 0.00 0.00 C+0 HETATM 79 N UNK 0 8.341 -1.457 2.089 0.00 0.00 N+0 HETATM 80 N UNK 0 10.282 -3.830 -0.543 0.00 0.00 N+0 HETATM 81 C UNK 0 11.157 -4.374 -1.462 0.00 0.00 C+0 HETATM 82 O UNK 0 10.909 -4.819 -2.604 0.00 0.00 O+0 HETATM 83 C UNK 0 12.648 -4.476 -1.084 0.00 0.00 C+0 HETATM 84 N UNK 0 12.799 -4.019 0.279 0.00 0.00 N+0 HETATM 85 C UNK 0 -5.931 0.200 3.405 0.00 0.00 C+0 HETATM 86 O UNK 0 -5.784 1.163 2.577 0.00 0.00 O+0 HETATM 87 N UNK 0 -7.173 -0.071 4.012 0.00 0.00 N+0 HETATM 88 C UNK 0 -7.189 -0.469 5.410 0.00 0.00 C+0 HETATM 89 C UNK 0 -6.912 0.730 6.237 0.00 0.00 C+0 HETATM 90 O UNK 0 -7.681 1.724 5.919 0.00 0.00 O+0 HETATM 91 N UNK 0 -5.989 0.923 7.247 0.00 0.00 N+0 HETATM 92 C UNK 0 -4.998 0.097 7.814 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.508 -1.255 8.344 0.00 0.00 C+0 HETATM 94 C UNK 0 -6.535 -1.145 9.405 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.014 -0.395 10.607 0.00 0.00 C+0 HETATM 96 C UNK 0 -7.893 -0.709 8.991 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.753 -0.154 7.084 0.00 0.00 C+0 HETATM 98 O UNK 0 -2.860 -0.604 7.964 0.00 0.00 O+0 HETATM 99 N UNK 0 -3.261 -0.070 5.825 0.00 0.00 N+0 HETATM 100 C UNK 0 -1.485 1.006 4.639 0.00 0.00 C+0 HETATM 101 O UNK 0 -1.028 0.550 3.571 0.00 0.00 O+0 HETATM 102 N UNK 0 -0.612 1.569 5.554 0.00 0.00 N+0 HETATM 103 C UNK 0 -0.482 2.888 6.118 0.00 0.00 C+0 HETATM 104 C UNK 0 -0.274 2.775 7.638 0.00 0.00 C+0 HETATM 105 C UNK 0 0.974 1.951 7.863 0.00 0.00 C+0 HETATM 106 C UNK 0 -1.456 2.281 8.373 0.00 0.00 C+0 HETATM 107 C UNK 0 0.740 3.586 5.640 0.00 0.00 C+0 HETATM 108 O UNK 0 1.528 2.890 4.899 0.00 0.00 O+0 HETATM 109 N UNK 0 1.113 4.904 5.911 0.00 0.00 N+0 HETATM 110 C UNK 0 0.344 6.015 6.337 0.00 0.00 C+0 HETATM 111 C UNK 0 1.191 6.850 7.305 0.00 0.00 C+0 HETATM 112 C UNK 0 2.339 7.453 6.537 0.00 0.00 C+0 HETATM 113 O UNK 0 0.387 7.941 7.699 0.00 0.00 O+0 HETATM 114 C UNK 0 -0.130 6.944 5.308 0.00 0.00 C+0 HETATM 115 O UNK 0 -1.224 7.577 5.572 0.00 0.00 O+0 HETATM 116 N UNK 0 0.453 7.233 4.073 0.00 0.00 N+0 HETATM 117 C UNK 0 0.992 6.294 3.117 0.00 0.00 C+0 HETATM 118 C UNK 0 0.183 6.280 1.875 0.00 0.00 C+0 HETATM 119 O UNK 0 0.166 7.425 1.284 0.00 0.00 O+0 HETATM 120 N UNK 0 -0.520 5.226 1.303 0.00 0.00 N+0 HETATM 121 C UNK 0 0.252 -1.324 -1.745 0.00 0.00 C+0 HETATM 122 C UNK 0 1.747 -1.096 -1.617 0.00 0.00 C+0 HETATM 123 C UNK 0 2.091 0.107 -0.852 0.00 0.00 C+0 HETATM 124 S UNK 0 1.406 1.637 -1.201 0.00 0.00 S+0 HETATM 125 C UNK 0 0.493 2.193 -2.530 0.00 0.00 C+0 HETATM 126 C UNK 0 1.128 2.351 -3.888 0.00 0.00 C+0 HETATM 127 C UNK 0 0.052 2.361 -4.913 0.00 0.00 C+0 HETATM 128 O UNK 0 -0.069 3.337 -5.728 0.00 0.00 O+0 HETATM 129 N UNK 0 -0.897 1.327 -5.082 0.00 0.00 N+0 HETATM 130 C UNK 0 -1.909 1.278 -6.083 0.00 0.00 C+0 HETATM 131 C UNK 0 -2.402 -0.104 -6.370 0.00 0.00 C+0 HETATM 132 C UNK 0 -1.341 -1.017 -6.849 0.00 0.00 C+0 HETATM 133 O UNK 0 -0.968 -1.033 -8.070 0.00 0.00 O+0 HETATM 134 O UNK 0 -0.704 -1.901 -5.996 0.00 0.00 O+0 HETATM 135 C UNK 0 -3.065 2.220 -5.809 0.00 0.00 C+0 HETATM 136 O UNK 0 -2.988 2.951 -4.812 0.00 0.00 O+0 HETATM 137 N UNK 0 -4.159 2.214 -6.712 0.00 0.00 N+0 HETATM 138 C UNK 0 -5.286 3.110 -6.508 0.00 0.00 C+0 HETATM 139 C UNK 0 -5.443 3.867 -7.814 0.00 0.00 C+0 HETATM 140 C UNK 0 -6.556 4.847 -7.858 0.00 0.00 C+0 HETATM 141 C UNK 0 -6.486 5.942 -6.845 0.00 0.00 C+0 HETATM 142 C UNK 0 -6.501 5.492 -9.258 0.00 0.00 C+0 HETATM 143 C UNK 0 -6.559 2.354 -6.254 0.00 0.00 C+0 HETATM 144 O UNK 0 -6.522 1.134 -6.401 0.00 0.00 O+0 HETATM 145 O UNK 0 -7.712 3.033 -5.868 0.00 0.00 O+0 HETATM 146 N UNK 0 1.876 3.603 -4.030 0.00 0.00 N+0 HETATM 147 C UNK 0 3.210 3.708 -4.473 0.00 0.00 C+0 HETATM 148 O UNK 0 3.971 4.426 -3.728 0.00 0.00 O+0 HETATM 149 C UNK 0 3.835 3.119 -5.650 0.00 0.00 C+0 HETATM 150 C UNK 0 2.943 3.212 -6.899 0.00 0.00 C+0 HETATM 151 C UNK 0 2.567 4.593 -7.279 0.00 0.00 C+0 HETATM 152 C UNK 0 1.688 4.478 -8.531 0.00 0.00 C+0 HETATM 153 C UNK 0 3.718 5.471 -7.632 0.00 0.00 C+0 HETATM 154 N UNK 0 4.272 1.770 -5.577 0.00 0.00 N+0 HETATM 155 C UNK 0 4.901 1.015 -4.593 0.00 0.00 C+0 HETATM 156 O UNK 0 6.076 0.534 -4.817 0.00 0.00 O+0 HETATM 157 C UNK 0 4.376 0.653 -3.217 0.00 0.00 C+0 HETATM 158 C UNK 0 5.613 0.464 -2.352 0.00 0.00 C+0 HETATM 159 C UNK 0 6.443 1.719 -2.271 0.00 0.00 C+0 HETATM 160 C UNK 0 7.660 1.388 -1.391 0.00 0.00 C+0 HETATM 161 C UNK 0 5.748 2.851 -1.542 0.00 0.00 C+0 HETATM 162 N UNK 0 3.610 -0.564 -3.374 0.00 0.00 N+0 HETATM 163 C UNK 0 2.328 -0.933 -3.000 0.00 0.00 C+0 HETATM 164 O UNK 0 1.502 -1.178 -3.938 0.00 0.00 O+0 HETATM 165 N UNK 0 2.262 -2.369 -1.160 0.00 0.00 N+0 HETATM 166 C UNK 0 3.176 -2.804 -0.240 0.00 0.00 C+0 HETATM 167 O UNK 0 4.321 -3.187 -0.729 0.00 0.00 O+0 HETATM 168 H UNK 0 6.863 -3.945 2.172 0.00 0.00 H+0 HETATM 169 H UNK 0 6.122 -5.237 3.206 0.00 0.00 H+0 HETATM 170 H UNK 0 6.880 -5.720 1.662 0.00 0.00 H+0 HETATM 171 H UNK 0 4.276 -5.435 1.908 0.00 0.00 H+0 HETATM 172 H UNK 0 5.130 -4.902 0.458 0.00 0.00 H+0 HETATM 173 H UNK 0 5.220 -2.489 1.552 0.00 0.00 H+0 HETATM 174 H UNK 0 3.969 -4.162 3.707 0.00 0.00 H+0 HETATM 175 H UNK 0 3.602 -2.415 3.651 0.00 0.00 H+0 HETATM 176 H UNK 0 5.325 -3.042 3.831 0.00 0.00 H+0 HETATM 177 H UNK 0 2.874 -1.968 1.726 0.00 0.00 H+0 HETATM 178 H UNK 0 2.395 -4.909 1.297 0.00 0.00 H+0 HETATM 179 H UNK 0 0.040 -2.486 3.811 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.840 -3.331 2.525 0.00 0.00 H+0 HETATM 181 H UNK 0 0.966 -0.919 2.391 0.00 0.00 H+0 HETATM 182 H UNK 0 0.114 -3.071 -0.625 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.303 -2.297 0.144 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.280 -2.184 -0.807 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.661 -3.500 -2.329 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.168 -4.393 -1.929 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.008 -2.565 -4.836 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.594 -4.301 -6.546 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.375 -4.590 -4.037 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.527 -1.083 -3.565 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.021 1.429 -2.818 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.241 1.847 -2.735 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.391 1.760 -0.089 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.025 4.216 0.889 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.495 6.219 -0.743 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.410 6.513 0.741 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.656 5.763 -0.535 0.00 0.00 H+0 HETATM 198 H UNK 0 -7.848 7.055 0.518 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.480 3.292 0.485 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.655 3.527 1.028 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.691 4.834 3.736 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.887 3.256 3.274 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.733 2.069 4.833 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.442 2.787 5.736 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.654 0.918 2.665 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.732 -0.534 3.070 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.717 -0.994 4.771 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.728 -1.851 2.187 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.450 -4.041 1.590 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.093 -5.505 3.819 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.779 -4.924 3.760 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.062 -5.479 1.478 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.491 -4.235 0.350 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.064 -4.915 0.059 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.223 -6.078 -0.612 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.593 -7.416 1.412 0.00 0.00 H+0 HETATM 217 H UNK 0 1.899 -8.069 0.481 0.00 0.00 H+0 HETATM 218 H UNK 0 0.693 -9.293 -0.172 0.00 0.00 H+0 HETATM 219 H UNK 0 2.017 -9.519 -2.042 0.00 0.00 H+0 HETATM 220 H UNK 0 3.021 -8.186 -4.174 0.00 0.00 H+0 HETATM 221 H UNK 0 4.377 -8.837 -3.241 0.00 0.00 H+0 HETATM 222 H UNK 0 4.499 -6.512 -4.779 0.00 0.00 H+0 HETATM 223 H UNK 0 7.156 -5.558 -4.086 0.00 0.00 H+0 HETATM 224 H UNK 0 5.907 -4.337 -3.636 0.00 0.00 H+0 HETATM 225 H UNK 0 6.893 -5.208 -1.165 0.00 0.00 H+0 HETATM 226 H UNK 0 8.318 -4.371 0.002 0.00 0.00 H+0 HETATM 227 H UNK 0 7.540 -1.932 -0.639 0.00 0.00 H+0 HETATM 228 H UNK 0 9.198 -1.599 -1.112 0.00 0.00 H+0 HETATM 229 H UNK 0 11.131 -1.153 0.563 0.00 0.00 H+0 HETATM 230 H UNK 0 8.782 -0.649 4.061 0.00 0.00 H+0 HETATM 231 H UNK 0 7.335 -1.697 2.241 0.00 0.00 H+0 HETATM 232 H UNK 0 10.735 -3.474 0.415 0.00 0.00 H+0 HETATM 233 H UNK 0 13.245 -3.847 -1.748 0.00 0.00 H+0 HETATM 234 H UNK 0 12.966 -5.529 -1.130 0.00 0.00 H+0 HETATM 235 H UNK 0 12.303 -4.572 0.983 0.00 0.00 H+0 HETATM 236 H UNK 0 12.865 -3.016 0.379 0.00 0.00 H+0 HETATM 237 H UNK 0 -8.038 0.030 3.435 0.00 0.00 H+0 HETATM 238 H UNK 0 -8.225 -0.852 5.580 0.00 0.00 H+0 HETATM 239 H UNK 0 -6.502 -1.293 5.508 0.00 0.00 H+0 HETATM 240 H UNK 0 -6.041 1.918 7.693 0.00 0.00 H+0 HETATM 241 H UNK 0 -4.668 0.579 8.809 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.578 -1.668 8.867 0.00 0.00 H+0 HETATM 243 H UNK 0 -5.712 -1.985 7.573 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.675 -2.215 9.797 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.177 0.687 10.547 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.998 -0.713 10.847 0.00 0.00 H+0 HETATM 247 H UNK 0 -6.669 -0.735 11.467 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.005 0.414 8.993 0.00 0.00 H+0 HETATM 249 H UNK 0 -8.641 -1.142 9.721 0.00 0.00 H+0 HETATM 250 H UNK 0 -8.178 -1.151 8.026 0.00 0.00 H+0 HETATM 251 H UNK 0 -2.883 -1.066 5.469 0.00 0.00 H+0 HETATM 252 H UNK 0 0.167 0.922 5.942 0.00 0.00 H+0 HETATM 253 H UNK 0 -1.307 3.586 5.895 0.00 0.00 H+0 HETATM 254 H UNK 0 -0.017 3.787 8.038 0.00 0.00 H+0 HETATM 255 H UNK 0 1.582 2.372 8.721 0.00 0.00 H+0 HETATM 256 H UNK 0 0.737 0.896 8.191 0.00 0.00 H+0 HETATM 257 H UNK 0 1.674 1.952 7.013 0.00 0.00 H+0 HETATM 258 H UNK 0 -1.235 1.350 8.913 0.00 0.00 H+0 HETATM 259 H UNK 0 -1.747 3.010 9.189 0.00 0.00 H+0 HETATM 260 H UNK 0 -2.378 2.209 7.763 0.00 0.00 H+0 HETATM 261 H UNK 0 2.165 5.122 5.775 0.00 0.00 H+0 HETATM 262 H UNK 0 -0.558 5.728 6.928 0.00 0.00 H+0 HETATM 263 H UNK 0 1.547 6.255 8.146 0.00 0.00 H+0 HETATM 264 H UNK 0 1.928 8.040 5.685 0.00 0.00 H+0 HETATM 265 H UNK 0 3.145 6.769 6.274 0.00 0.00 H+0 HETATM 266 H UNK 0 2.840 8.242 7.185 0.00 0.00 H+0 HETATM 267 H UNK 0 0.484 8.679 7.011 0.00 0.00 H+0 HETATM 268 H UNK 0 0.511 8.257 3.785 0.00 0.00 H+0 HETATM 269 H UNK 0 1.220 5.308 3.493 0.00 0.00 H+0 HETATM 270 H UNK 0 2.000 6.736 2.830 0.00 0.00 H+0 HETATM 271 H UNK 0 -0.113 4.947 0.304 0.00 0.00 H+0 HETATM 272 H UNK 0 0.170 -2.030 -2.593 0.00 0.00 H+0 HETATM 273 H UNK 0 -0.359 -0.475 -1.935 0.00 0.00 H+0 HETATM 274 H UNK 0 1.913 -0.124 0.246 0.00 0.00 H+0 HETATM 275 H UNK 0 3.201 0.192 -0.865 0.00 0.00 H+0 HETATM 276 H UNK 0 0.216 3.279 -2.271 0.00 0.00 H+0 HETATM 277 H UNK 0 -0.562 1.779 -2.634 0.00 0.00 H+0 HETATM 278 H UNK 0 1.775 1.499 -4.189 0.00 0.00 H+0 HETATM 279 H UNK 0 -0.830 0.533 -4.395 0.00 0.00 H+0 HETATM 280 H UNK 0 -1.491 1.685 -7.080 0.00 0.00 H+0 HETATM 281 H UNK 0 -2.837 -0.563 -5.438 0.00 0.00 H+0 HETATM 282 H UNK 0 -3.185 -0.109 -7.174 0.00 0.00 H+0 HETATM 283 H UNK 0 -0.613 -2.879 -6.210 0.00 0.00 H+0 HETATM 284 H UNK 0 -4.186 1.586 -7.532 0.00 0.00 H+0 HETATM 285 H UNK 0 -5.089 3.773 -5.672 0.00 0.00 H+0 HETATM 286 H UNK 0 -5.611 3.123 -8.621 0.00 0.00 H+0 HETATM 287 H UNK 0 -4.463 4.358 -8.041 0.00 0.00 H+0 HETATM 288 H UNK 0 -7.544 4.346 -7.738 0.00 0.00 H+0 HETATM 289 H UNK 0 -6.947 6.853 -7.308 0.00 0.00 H+0 HETATM 290 H UNK 0 -7.099 5.724 -5.937 0.00 0.00 H+0 HETATM 291 H UNK 0 -5.465 6.225 -6.562 0.00 0.00 H+0 HETATM 292 H UNK 0 -7.160 4.901 -9.897 0.00 0.00 H+0 HETATM 293 H UNK 0 -6.701 6.570 -9.219 0.00 0.00 H+0 HETATM 294 H UNK 0 -5.471 5.369 -9.697 0.00 0.00 H+0 HETATM 295 H UNK 0 -8.630 2.888 -6.214 0.00 0.00 H+0 HETATM 296 H UNK 0 1.326 4.464 -3.769 0.00 0.00 H+0 HETATM 297 H UNK 0 4.740 3.736 -5.973 0.00 0.00 H+0 HETATM 298 H UNK 0 2.146 2.486 -6.923 0.00 0.00 H+0 HETATM 299 H UNK 0 3.657 2.859 -7.725 0.00 0.00 H+0 HETATM 300 H UNK 0 1.931 5.111 -6.529 0.00 0.00 H+0 HETATM 301 H UNK 0 2.133 5.014 -9.386 0.00 0.00 H+0 HETATM 302 H UNK 0 0.650 4.783 -8.347 0.00 0.00 H+0 HETATM 303 H UNK 0 1.623 3.406 -8.881 0.00 0.00 H+0 HETATM 304 H UNK 0 4.298 5.773 -6.746 0.00 0.00 H+0 HETATM 305 H UNK 0 3.293 6.387 -8.145 0.00 0.00 H+0 HETATM 306 H UNK 0 4.355 4.989 -8.432 0.00 0.00 H+0 HETATM 307 H UNK 0 4.092 1.200 -6.491 0.00 0.00 H+0 HETATM 308 H UNK 0 3.838 1.520 -2.877 0.00 0.00 H+0 HETATM 309 H UNK 0 5.396 0.118 -1.340 0.00 0.00 H+0 HETATM 310 H UNK 0 6.248 -0.305 -2.843 0.00 0.00 H+0 HETATM 311 H UNK 0 6.825 2.068 -3.227 0.00 0.00 H+0 HETATM 312 H UNK 0 7.228 1.154 -0.397 0.00 0.00 H+0 HETATM 313 H UNK 0 8.285 0.620 -1.838 0.00 0.00 H+0 HETATM 314 H UNK 0 8.232 2.347 -1.202 0.00 0.00 H+0 HETATM 315 H UNK 0 4.666 2.846 -1.612 0.00 0.00 H+0 HETATM 316 H UNK 0 6.051 2.922 -0.478 0.00 0.00 H+0 HETATM 317 H UNK 0 6.113 3.803 -2.012 0.00 0.00 H+0 HETATM 318 H UNK 0 4.212 -1.287 -3.912 0.00 0.00 H+0 HETATM 319 H UNK 0 1.796 -3.161 -1.756 0.00 0.00 H+0 CONECT 1 2 168 169 170 CONECT 2 1 3 171 172 CONECT 3 2 4 5 173 CONECT 4 3 174 175 176 CONECT 5 3 6 166 177 CONECT 6 5 7 178 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 179 180 CONECT 10 9 11 181 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 121 182 CONECT 14 13 15 183 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 24 184 CONECT 18 17 19 185 186 CONECT 19 18 20 23 CONECT 20 19 21 187 CONECT 21 20 22 CONECT 22 21 23 188 CONECT 23 22 19 189 CONECT 24 17 25 190 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 191 192 CONECT 28 27 29 193 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 194 CONECT 32 31 33 195 196 CONECT 33 32 34 35 CONECT 34 33 197 198 CONECT 35 33 CONECT 36 31 37 199 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 120 200 CONECT 40 39 41 201 202 CONECT 41 40 42 CONECT 42 41 43 203 204 CONECT 43 42 44 100 99 CONECT 44 43 45 205 206 CONECT 45 44 46 85 207 CONECT 46 45 47 208 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 209 CONECT 50 49 51 210 211 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 212 CONECT 54 49 55 213 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 214 215 CONECT 58 57 59 216 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 217 218 CONECT 62 61 63 219 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 220 221 CONECT 66 65 67 222 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 223 224 CONECT 70 69 71 225 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 80 226 CONECT 74 73 75 227 228 CONECT 75 74 76 79 CONECT 76 75 77 229 CONECT 77 76 78 CONECT 78 77 79 230 CONECT 79 78 75 231 CONECT 80 73 81 232 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 233 234 CONECT 84 83 235 236 CONECT 85 45 86 87 CONECT 86 85 CONECT 87 85 88 237 CONECT 88 87 89 238 239 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 240 CONECT 92 91 93 97 241 CONECT 93 92 94 242 243 CONECT 94 93 95 96 244 CONECT 95 94 245 246 247 CONECT 96 94 248 249 250 CONECT 97 92 98 99 CONECT 98 97 CONECT 99 97 43 251 CONECT 100 43 101 102 CONECT 101 100 CONECT 102 100 103 252 CONECT 103 102 104 107 253 CONECT 104 103 105 106 254 CONECT 105 104 255 256 257 CONECT 106 104 258 259 260 CONECT 107 103 108 109 CONECT 108 107 CONECT 109 107 110 261 CONECT 110 109 111 114 262 CONECT 111 110 112 113 263 CONECT 112 111 264 265 266 CONECT 113 111 267 CONECT 114 110 115 116 CONECT 115 114 CONECT 116 114 117 268 CONECT 117 116 118 269 270 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 39 271 CONECT 121 13 122 272 273 CONECT 122 121 123 165 163 CONECT 123 122 124 274 275 CONECT 124 123 125 CONECT 125 124 126 276 277 CONECT 126 125 127 146 278 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 130 279 CONECT 130 129 131 135 280 CONECT 131 130 132 281 282 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 283 CONECT 135 130 136 137 CONECT 136 135 CONECT 137 135 138 284 CONECT 138 137 139 143 285 CONECT 139 138 140 286 287 CONECT 140 139 141 142 288 CONECT 141 140 289 290 291 CONECT 142 140 292 293 294 CONECT 143 138 144 145 CONECT 144 143 CONECT 145 143 295 CONECT 146 126 147 296 CONECT 147 146 148 149 CONECT 148 147 CONECT 149 147 150 154 297 CONECT 150 149 151 298 299 CONECT 151 150 152 153 300 CONECT 152 151 301 302 303 CONECT 153 151 304 305 306 CONECT 154 149 155 307 CONECT 155 154 156 157 CONECT 156 155 CONECT 157 155 158 162 308 CONECT 158 157 159 309 310 CONECT 159 158 160 161 311 CONECT 160 159 312 313 314 CONECT 161 159 315 316 317 CONECT 162 157 163 318 CONECT 163 162 164 122 CONECT 164 163 CONECT 165 122 166 319 CONECT 166 165 167 5 CONECT 167 166 CONECT 168 1 CONECT 169 1 CONECT 170 1 CONECT 171 2 CONECT 172 2 CONECT 173 3 CONECT 174 4 CONECT 175 4 CONECT 176 4 CONECT 177 5 CONECT 178 6 CONECT 179 9 CONECT 180 9 CONECT 181 10 CONECT 182 13 CONECT 183 14 CONECT 184 17 CONECT 185 18 CONECT 186 18 CONECT 187 20 CONECT 188 22 CONECT 189 23 CONECT 190 24 CONECT 191 27 CONECT 192 27 CONECT 193 28 CONECT 194 31 CONECT 195 32 CONECT 196 32 CONECT 197 34 CONECT 198 34 CONECT 199 36 CONECT 200 39 CONECT 201 40 CONECT 202 40 CONECT 203 42 CONECT 204 42 CONECT 205 44 CONECT 206 44 CONECT 207 45 CONECT 208 46 CONECT 209 49 CONECT 210 50 CONECT 211 50 CONECT 212 53 CONECT 213 54 CONECT 214 57 CONECT 215 57 CONECT 216 58 CONECT 217 61 CONECT 218 61 CONECT 219 62 CONECT 220 65 CONECT 221 65 CONECT 222 66 CONECT 223 69 CONECT 224 69 CONECT 225 70 CONECT 226 73 CONECT 227 74 CONECT 228 74 CONECT 229 76 CONECT 230 78 CONECT 231 79 CONECT 232 80 CONECT 233 83 CONECT 234 83 CONECT 235 84 CONECT 236 84 CONECT 237 87 CONECT 238 88 CONECT 239 88 CONECT 240 91 CONECT 241 92 CONECT 242 93 CONECT 243 93 CONECT 244 94 CONECT 245 95 CONECT 246 95 CONECT 247 95 CONECT 248 96 CONECT 249 96 CONECT 250 96 CONECT 251 99 CONECT 252 102 CONECT 253 103 CONECT 254 104 CONECT 255 105 CONECT 256 105 CONECT 257 105 CONECT 258 106 CONECT 259 106 CONECT 260 106 CONECT 261 109 CONECT 262 110 CONECT 263 111 CONECT 264 112 CONECT 265 112 CONECT 266 112 CONECT 267 113 CONECT 268 116 CONECT 269 117 CONECT 270 117 CONECT 271 120 CONECT 272 121 CONECT 273 121 CONECT 274 123 CONECT 275 123 CONECT 276 125 CONECT 277 125 CONECT 278 126 CONECT 279 129 CONECT 280 130 CONECT 281 131 CONECT 282 131 CONECT 283 134 CONECT 284 137 CONECT 285 138 CONECT 286 139 CONECT 287 139 CONECT 288 140 CONECT 289 141 CONECT 290 141 CONECT 291 141 CONECT 292 142 CONECT 293 142 CONECT 294 142 CONECT 295 145 CONECT 296 146 CONECT 297 149 CONECT 298 150 CONECT 299 150 CONECT 300 151 CONECT 301 152 CONECT 302 152 CONECT 303 152 CONECT 304 153 CONECT 305 153 CONECT 306 153 CONECT 307 154 CONECT 308 157 CONECT 309 158 CONECT 310 158 CONECT 311 159 CONECT 312 160 CONECT 313 160 CONECT 314 160 CONECT 315 161 CONECT 316 161 CONECT 317 161 CONECT 318 162 CONECT 319 165 MASTER 0 0 0 0 0 0 0 0 319 0 648 0 END SMILES for NP0010898 (Catenulipeptin)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C(=O)N([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]2(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]3([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]4(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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])SC4([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C3=C([H])N=C([H])N3[H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC2([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0010898 (Catenulipeptin)InChI=1S/C99H152N32O34S2/c1-14-48(12)78-94(161)131-98(39-167-38-64(90(157)121-59(23-76(145)146)88(155)122-60(95(162)163)18-46(8)9)125-84(151)52(15-43(2)3)119-85(152)53(16-44(4)5)126-96(98)164)24-61(83(150)110-36-74(142)127-78)123-86(153)56(20-51-28-103-42-113-51)116-72(140)33-108-81(148)57(21-65(101)133)120-89(156)63-37-166-40-99(97(165)129-77(47(10)11)93(160)128-79(49(13)132)92(159)111-35-73(141)118-63)25-62(82(149)109-34-71(139)115-54(17-45(6)7)91(158)130-99)124-87(154)58(22-75(143)144)117-70(138)32-106-68(136)30-104-67(135)29-105-69(137)31-107-80(147)55(114-66(134)26-100)19-50-27-102-41-112-50/h27-28,41-49,52-64,77-79,132H,14-26,29-40,100H2,1-13H3,(H2,101,133)(H,102,112)(H,103,113)(H,104,135)(H,105,137)(H,106,136)(H,107,147)(H,108,148)(H,109,149)(H,110,150)(H,111,159)(H,114,134)(H,115,139)(H,116,140)(H,117,138)(H,118,141)(H,119,152)(H,120,156)(H,121,157)(H,122,155)(H,123,153)(H,124,154)(H,125,151)(H,126,164)(H,127,142)(H,128,160)(H,129,165)(H,130,158)(H,131,161)(H,143,144)(H,145,146)(H,162,163)/t48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,77-,78-,79-,98-,99-/m0/s1 3D Structure for NP0010898 (Catenulipeptin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C99H152N32O34S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2398.6200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2397.05901 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-{[(3S,9S,11R,15R,18S,21S)-9-[(2S)-2-{2-[(2S)-2-{[(3S,9S,11R,15R,21S,24S)-9-[(2S)-2-{2-[2-(2-{2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanamido]acetamido}acetamido)acetamido]acetamido}-3-carboxypropanamido]-21-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,17,20,23,26-heptaoxo-24-(propan-2-yl)-13-thia-1,4,7,16,19,22,25-heptaazaspiro[10.15]hexacosan-15-yl]formamido}-3-carbamoylpropanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-[(2S)-butan-2-yl]-18,21-bis(2-methylpropyl)-2,5,8,17,20,23-hexaoxo-13-thia-1,4,7,16,19,22-hexaazaspiro[10.12]tricosan-15-yl]formamido}-3-carboxypropanamido]-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-{[(3S,9S,11R,15R,18S,21S)-9-[(2S)-2-{2-[(2S)-2-{[(3S,9S,11R,15R,21S,24S)-9-[(2S)-2-{2-[2-(2-{2-[(2S)-2-(2-aminoacetamido)-3-(3H-imidazol-4-yl)propanamido]acetamido}acetamido)acetamido]acetamido}-3-carboxypropanamido]-21-[(1R)-1-hydroxyethyl]-24-isopropyl-3-(2-methylpropyl)-2,5,8,17,20,23,26-heptaoxo-13-thia-1,4,7,16,19,22,25-heptaazaspiro[10.15]hexacosan-15-yl]formamido}-3-carbamoylpropanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-[(2S)-butan-2-yl]-18,21-bis(2-methylpropyl)-2,5,8,17,20,23-hexaoxo-13-thia-1,4,7,16,19,22-hexaazaspiro[10.12]tricosan-15-yl]formamido}-3-carboxypropanamido]-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C[C@@]2(CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC2=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)NC1=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSC[C@@]2(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC3=CN=CN3)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C99H152N32O34S2/c1-14-48(12)78-94(161)131-98(39-167-38-64(90(157)121-59(23-76(145)146)88(155)122-60(95(162)163)18-46(8)9)125-84(151)52(15-43(2)3)119-85(152)53(16-44(4)5)126-96(98)164)24-61(83(150)110-36-74(142)127-78)123-86(153)56(20-51-28-103-42-113-51)116-72(140)33-108-81(148)57(21-65(101)133)120-89(156)63-37-166-40-99(97(165)129-77(47(10)11)93(160)128-79(49(13)132)92(159)111-35-73(141)118-63)25-62(82(149)109-34-71(139)115-54(17-45(6)7)91(158)130-99)124-87(154)58(22-75(143)144)117-70(138)32-106-68(136)30-104-67(135)29-105-69(137)31-107-80(147)55(114-66(134)26-100)19-50-27-102-41-112-50/h27-28,41-49,52-64,77-79,132H,14-26,29-40,100H2,1-13H3,(H2,101,133)(H,102,112)(H,103,113)(H,104,135)(H,105,137)(H,106,136)(H,107,147)(H,108,148)(H,109,149)(H,110,150)(H,111,159)(H,114,134)(H,115,139)(H,116,140)(H,117,138)(H,118,141)(H,119,152)(H,120,156)(H,121,157)(H,122,155)(H,123,153)(H,124,154)(H,125,151)(H,126,164)(H,127,142)(H,128,160)(H,129,165)(H,130,158)(H,131,161)(H,143,144)(H,145,146)(H,162,163)/t48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,77-,78-,79-,98-,99-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AXDPBAOMGSGZMT-PMTSSQHDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007476 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442587 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585188 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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