Showing NP-Card for Propeptin (NP0004168)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:39:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004168 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Propeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 1-{2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({[15-(3-Carbamimidamidopropyl)-9-(carboxymethyl)-1,4,7,10,13,16,20,23-octahydroxy-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-26-oxo-3H,6H,9H,12H,15H,18H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-3-hydroxypropanoyl}pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Propeptin is found in Microbispora sp. Propeptin was first documented in 2002 (PMID: 12014445). Based on a literature review very few articles have been published on 1-{2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({[15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-1,4,7,10,13,16,20,23-octahydroxy-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-26-oxo-3H,6H,9H,12H,15H,18H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-3-hydroxypropanoyl}pyrrolidine-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004168 (Propeptin)
Mrv1652307012117503D
308319 0 0 0 0 999 V2000
6.0320 3.1589 -10.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2927 3.1376 -8.8870 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7968 1.8688 -8.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5001 0.6935 -8.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 1.7255 -8.4372 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.4929 3.4472 -6.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5712 4.5316 -6.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0704 4.1085 -6.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8860 3.4883 -7.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 3.5692 -9.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 3.2834 -10.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0248 2.0067 -10.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0004168 (Propeptin)
RDKit 3D
308319 0 0 0 0 0 0 0 0999 V2000
6.0320 3.1589 -10.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2927 3.1376 -8.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1960 3.9463 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9004 7.4662 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2777 7.1841 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4932 6.6577 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8996 3.9581 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 3.2480 4.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 5.0376 4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 4.4399 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6074 0.9333 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0519 1.7528 3.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7923 0.0924 3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0002 0.3525 3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0152 2.1744 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4507 1.5522 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3426 -2.8524 -5.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0376 -6.4995 -5.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3472 -4.0153 -5.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 -6.4666 -5.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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166308 1 0
M END
3D SDF for NP0004168 (Propeptin)
Mrv1652307012117503D
308319 0 0 0 0 999 V2000
6.0320 3.1589 -10.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2927 3.1376 -8.8870 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7968 1.8688 -8.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5001 0.6935 -8.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 1.7255 -8.4372 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6889 2.9008 -7.9551 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4929 3.4472 -6.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1240 2.9188 -5.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 4.5316 -6.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0704 4.1085 -6.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8860 3.4883 -7.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 3.5692 -9.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 3.2834 -10.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0248 2.0067 -10.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 1.6254 -9.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 2.2523 -7.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 4.8055 -5.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 6.0278 -4.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 6.8974 -5.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 6.3725 -3.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1549 6.7935 -2.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 6.6881 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 6.4691 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 6.6228 -0.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4225 6.6757 1.3545 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6479 5.7576 2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 4.5310 2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 4.1272 3.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 5.0506 3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
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100101 2 0 0 0 0
100102 1 0 0 0 0
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103104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
103114 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 1 0 0 0 0
119120 2 0 0 0 0
119121 1 0 0 0 0
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122123 2 0 0 0 0
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124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
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130132 1 0 0 0 0
132133 2 0 0 0 0
125134 1 0 0 0 0
134135 2 0 0 0 0
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140141 1 0 0 0 0
141142 1 0 0 0 0
142143 2 0 0 0 0
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137145 1 0 0 0 0
145146 2 0 0 0 0
145147 1 0 0 0 0
20148 1 0 0 0 0
148149 1 0 0 0 0
148150 1 0 0 0 0
5151 1 0 0 0 0
151152 2 0 0 0 0
151153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
154157 1 0 0 0 0
157158 2 0 0 0 0
157159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 1 0 0 0 0
164165 2 0 0 0 0
164166 1 0 0 0 0
16 11 1 0 0 0 0
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78 72 1 0 0 0 0
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90246 1 0 0 0 0
90247 1 0 0 0 0
92248 1 0 0 0 0
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95250 1 0 0 0 0
96251 1 0 0 0 0
97252 1 0 0 0 0
98253 1 0 0 0 0
102254 1 0 0 0 0
103255 1 6 0 0 0
104256 1 0 0 0 0
104257 1 0 0 0 0
106258 1 0 0 0 0
107259 1 0 0 0 0
109260 1 0 0 0 0
110261 1 0 0 0 0
111262 1 0 0 0 0
112263 1 0 0 0 0
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117265 1 6 0 0 0
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121268 1 0 0 0 0
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125270 1 6 0 0 0
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128273 1 0 0 0 0
129274 1 0 0 0 0
131275 1 0 0 0 0
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133277 1 0 0 0 0
136278 1 0 0 0 0
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140284 1 0 0 0 0
140285 1 0 0 0 0
141286 1 0 0 0 0
143287 1 0 0 0 0
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148291 1 6 0 0 0
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161304 1 0 0 0 0
162305 1 0 0 0 0
162306 1 0 0 0 0
163307 1 1 0 0 0
166308 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004168
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([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])([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)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)O[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C([H])=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([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])([H])C([H])([H])C2([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])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C113H142N26O27/c1-6-61(4)95(108(161)135-87(58-140)111(164)139-41-19-30-89(139)112(165)166)136-105(158)80(44-64-22-11-8-12-23-64)134-109(162)96(62(5)141)137-106(159)83(49-69-54-116-59-123-69)124-92(146)57-121-91(145)55-122-97(150)78(43-63-20-9-7-10-21-63)128-99(152)77(42-60(2)3)127-103(156)84-50-90(144)120-56-93(147)125-86(46-66-33-37-71(143)38-34-66)110(163)138-40-18-29-88(138)107(160)133-82(48-68-53-119-75-27-16-14-25-73(68)75)102(155)130-81(47-67-52-118-74-26-15-13-24-72(67)74)101(154)132-85(51-94(148)149)104(157)129-79(45-65-31-35-70(142)36-32-65)100(153)126-76(98(151)131-84)28-17-39-117-113(114)115/h7-16,20-27,31-38,52-54,59-62,76-89,95-96,118-119,140-143H,6,17-19,28-30,39-51,55-58H2,1-5H3,(H,116,123)(H,120,144)(H,121,145)(H,122,150)(H,124,146)(H,125,147)(H,126,153)(H,127,156)(H,128,152)(H,129,157)(H,130,155)(H,131,151)(H,132,154)(H,133,160)(H,134,162)(H,135,161)(H,136,158)(H,137,159)(H,148,149)(H,165,166)(H4,114,115,117)/t61-,62+,76-,77+,78+,79+,80+,81-,82+,83+,84+,85-,86+,87-,88-,89+,95-,96-/m0/s1
> <INCHI_KEY>
VIRBPQIAVNKZST-UHFFFAOYSA-N
> <FORMULA>
C113H142N26O27
> <MOLECULAR_WEIGHT>
2296.534
> <EXACT_MASS>
2295.053773416
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
308
> <JCHEM_AVERAGE_POLARIZABILITY>
231.18912799318127
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-[(2S)-2-[(2S,3S)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-(2-{2-[(2R)-2-[(2R)-2-{[(3R,6S,9S,12R,15S,18R,25R,30aS)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,20,23,26-nonaoxo-triacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
> <JCHEM_LOGP>
-7.410994088387348
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.741487532809293
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0335139239148217
> <JCHEM_PKA_STRONGEST_BASIC>
12.204132509125403
> <JCHEM_POLAR_SURFACE_AREA>
813.0000000000001
> <JCHEM_REFRACTIVITY>
601.6649000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2S)-2-[(2S,3S)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-(2-{2-[(2R)-2-[(2R)-2-{[(3R,6S,9S,12R,15S,18R,25R,30aS)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004168 (Propeptin)
RDKit 3D
308319 0 0 0 0 0 0 0 0999 V2000
6.0320 3.1589 -10.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2927 3.1376 -8.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 1.8688 -8.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5001 0.6935 -8.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 1.7255 -8.4372 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6889 2.9008 -7.9551 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4929 3.4472 -6.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1240 2.9188 -5.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 4.5316 -6.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0704 4.1085 -6.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 3.4883 -7.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 3.5692 -9.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 3.2834 -10.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0248 2.0067 -10.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 1.6254 -9.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 2.2523 -7.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 4.8055 -5.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 6.0278 -4.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 6.8974 -5.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 6.3725 -3.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1549 6.7935 -2.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 6.6881 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 6.4691 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 6.6228 -0.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4225 6.6757 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 5.7576 2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 4.5310 2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 4.1272 3.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 5.0506 3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 6.0522 2.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7961 5.1628 -0.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7508 4.9718 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5118 5.9161 -1.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 3.7474 -2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 2.7598 -2.8280 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9960 1.8356 -3.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1547 1.5838 -3.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0654 0.6302 -3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 0.8799 -3.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 0.0881 -2.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 -1.0996 -2.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 0.6469 -1.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6408 0.4141 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7459 1.1850 -2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5129 2.4740 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 3.2588 -2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 2.8110 -3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 1.5879 -3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 0.7576 -3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 0.0705 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 -1.0244 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7044 -1.7904 -1.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 -1.5289 1.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5418 -0.9440 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7194 0.4567 1.6956 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8264 0.6627 3.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5396 1.2475 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 -1.4613 2.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8676 -2.5547 2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3888 -3.6439 2.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 -2.2962 3.6826 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6686 -1.9797 2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 -3.0981 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 -4.1209 1.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -3.0656 0.8495 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 -2.1777 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 -2.8745 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 -4.1371 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 -2.2890 0.8506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 -1.0900 0.1943 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5249 -1.0454 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0501 -1.9236 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 -3.1060 -2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 -3.7162 -3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 -3.1027 -4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 -3.7478 -5.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2960 -1.8647 -4.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9541 -1.2907 -3.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4377 0.1879 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8463 1.1971 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 0.5080 1.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 1.3201 1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 2.4403 2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9976 1.7924 3.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 0.2991 3.2771 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7311 -0.5306 3.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4071 -1.8005 3.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9380 -0.3464 4.6189 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2856 0.0047 4.2136 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3945 0.1858 2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7720 0.1479 2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6953 1.0939 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7924 0.4855 1.3115 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5687 -0.8288 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1561 -1.8386 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4875 -3.0065 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2842 -3.3026 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 -2.2851 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3732 -1.1002 1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7369 1.2797 4.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5100 2.0186 4.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4393 1.7499 6.1516 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2971 1.9213 6.9374 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004168 (Propeptin)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 6.032 3.159 -10.355 0.00 0.00 C+0 HETATM 2 C UNK 0 6.293 3.138 -8.887 0.00 0.00 C+0 HETATM 3 C UNK 0 5.797 1.869 -8.225 0.00 0.00 C+0 HETATM 4 C UNK 0 6.500 0.694 -8.882 0.00 0.00 C+0 HETATM 5 C UNK 0 4.348 1.726 -8.437 0.00 0.00 C+0 HETATM 6 N UNK 0 3.689 2.901 -7.955 0.00 0.00 N+0 HETATM 7 C UNK 0 3.493 3.447 -6.707 0.00 0.00 C+0 HETATM 8 O UNK 0 4.124 2.919 -5.713 0.00 0.00 O+0 HETATM 9 C UNK 0 2.571 4.532 -6.471 0.00 0.00 C+0 HETATM 10 C UNK 0 1.070 4.109 -6.720 0.00 0.00 C+0 HETATM 11 C UNK 0 0.886 3.488 -7.923 0.00 0.00 C+0 HETATM 12 C UNK 0 1.001 3.569 -9.233 0.00 0.00 C+0 HETATM 13 C UNK 0 0.844 3.283 -10.395 0.00 0.00 C+0 HETATM 14 C UNK 0 0.025 2.007 -10.314 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.319 1.625 -9.040 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.026 2.252 -7.868 0.00 0.00 C+0 HETATM 17 N UNK 0 2.400 4.806 -5.019 0.00 0.00 N+0 HETATM 18 C UNK 0 2.662 6.028 -4.429 0.00 0.00 C+0 HETATM 19 O UNK 0 3.325 6.897 -5.041 0.00 0.00 O+0 HETATM 20 C UNK 0 2.184 6.372 -3.044 0.00 0.00 C+0 HETATM 21 N UNK 0 3.155 6.793 -2.124 0.00 0.00 N+0 HETATM 22 C UNK 0 3.193 6.688 -0.763 0.00 0.00 C+0 HETATM 23 O UNK 0 2.222 6.469 -0.002 0.00 0.00 O+0 HETATM 24 C UNK 0 4.589 6.623 -0.080 0.00 0.00 C+0 HETATM 25 C UNK 0 4.423 6.676 1.355 0.00 0.00 C+0 HETATM 26 C UNK 0 3.648 5.758 2.186 0.00 0.00 C+0 HETATM 27 C UNK 0 4.022 4.531 2.724 0.00 0.00 C+0 HETATM 28 N UNK 0 3.084 4.127 3.585 0.00 0.00 N+0 HETATM 29 C UNK 0 2.100 5.051 3.617 0.00 0.00 C+0 HETATM 30 N UNK 0 2.452 6.052 2.772 0.00 0.00 N+0 HETATM 31 N UNK 0 4.796 5.163 -0.437 0.00 0.00 N+0 HETATM 32 C UNK 0 5.751 4.972 -1.518 0.00 0.00 C+0 HETATM 33 O UNK 0 6.512 5.916 -1.902 0.00 0.00 O+0 HETATM 34 C UNK 0 5.791 3.747 -2.099 0.00 0.00 C+0 HETATM 35 N UNK 0 6.188 2.760 -2.828 0.00 0.00 N+0 HETATM 36 C UNK 0 6.996 1.836 -3.301 0.00 0.00 C+0 HETATM 37 O UNK 0 8.155 1.584 -3.332 0.00 0.00 O+0 HETATM 38 C UNK 0 6.065 0.630 -3.838 0.00 0.00 C+0 HETATM 39 N UNK 0 4.807 0.880 -3.134 0.00 0.00 N+0 HETATM 40 C UNK 0 3.805 0.088 -2.622 0.00 0.00 C+0 HETATM 41 O UNK 0 3.534 -1.100 -2.930 0.00 0.00 O+0 HETATM 42 C UNK 0 3.052 0.647 -1.435 0.00 0.00 C+0 HETATM 43 C UNK 0 1.641 0.414 -1.351 0.00 0.00 C+0 HETATM 44 C UNK 0 0.746 1.185 -2.227 0.00 0.00 C+0 HETATM 45 C UNK 0 0.513 2.474 -1.649 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.481 3.259 -2.131 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.256 2.811 -3.166 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.024 1.588 -3.740 0.00 0.00 C+0 HETATM 49 C UNK 0 0.001 0.758 -3.237 0.00 0.00 C+0 HETATM 50 N UNK 0 3.696 0.071 -0.214 0.00 0.00 N+0 HETATM 51 C UNK 0 4.489 -1.024 -0.170 0.00 0.00 C+0 HETATM 52 O UNK 0 4.704 -1.790 -1.155 0.00 0.00 O+0 HETATM 53 C UNK 0 5.260 -1.529 1.089 0.00 0.00 C+0 HETATM 54 C UNK 0 6.542 -0.944 1.257 0.00 0.00 C+0 HETATM 55 C UNK 0 6.719 0.457 1.696 0.00 0.00 C+0 HETATM 56 C UNK 0 6.826 0.663 3.173 0.00 0.00 C+0 HETATM 57 C UNK 0 7.540 1.248 0.774 0.00 0.00 C+0 HETATM 58 N UNK 0 4.286 -1.461 2.123 0.00 0.00 N+0 HETATM 59 C UNK 0 3.868 -2.555 2.869 0.00 0.00 C+0 HETATM 60 O UNK 0 4.389 -3.644 2.918 0.00 0.00 O+0 HETATM 61 C UNK 0 2.600 -2.296 3.683 0.00 0.00 C+0 HETATM 62 C UNK 0 1.669 -1.980 2.471 0.00 0.00 C+0 HETATM 63 C UNK 0 1.351 -3.098 1.611 0.00 0.00 C+0 HETATM 64 O UNK 0 2.058 -4.121 1.531 0.00 0.00 O+0 HETATM 65 N UNK 0 0.139 -3.066 0.850 0.00 0.00 N+0 HETATM 66 C UNK 0 -0.968 -2.178 1.097 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.260 -2.874 0.870 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.228 -4.137 0.664 0.00 0.00 O+0 HETATM 69 N UNK 0 -3.548 -2.289 0.851 0.00 0.00 N+0 HETATM 70 C UNK 0 -3.896 -1.090 0.194 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.525 -1.045 -1.236 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.050 -1.924 -2.257 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.494 -3.106 -2.600 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.808 -3.716 -3.796 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.738 -3.103 -4.673 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.016 -3.748 -5.876 0.00 0.00 O+0 HETATM 77 C UNK 0 -5.296 -1.865 -4.301 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.954 -1.291 -3.098 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.438 0.188 0.792 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.846 1.197 0.047 0.00 0.00 O+0 HETATM 81 N UNK 0 -2.679 0.508 1.880 0.00 0.00 N+0 HETATM 82 C UNK 0 -1.421 1.320 1.868 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.943 2.440 2.801 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.998 1.792 3.678 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.781 0.299 3.277 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.731 -0.531 3.945 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.407 -1.801 3.833 0.00 0.00 O+0 HETATM 88 N UNK 0 -4.938 -0.346 4.619 0.00 0.00 N+0 HETATM 89 C UNK 0 -6.286 0.005 4.214 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.394 0.186 2.751 0.00 0.00 C+0 HETATM 91 C UNK 0 -7.772 0.148 2.219 0.00 0.00 C+0 HETATM 92 C UNK 0 -8.695 1.094 1.915 0.00 0.00 C+0 HETATM 93 N UNK 0 -9.792 0.486 1.312 0.00 0.00 N+0 HETATM 94 C UNK 0 -9.569 -0.829 1.282 0.00 0.00 C+0 HETATM 95 C UNK 0 -10.156 -1.839 0.476 0.00 0.00 C+0 HETATM 96 C UNK 0 -9.488 -3.006 0.306 0.00 0.00 C+0 HETATM 97 C UNK 0 -8.284 -3.303 0.877 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.699 -2.285 1.671 0.00 0.00 C+0 HETATM 99 C UNK 0 -8.373 -1.100 1.818 0.00 0.00 C+0 HETATM 100 C UNK 0 -6.737 1.280 4.879 0.00 0.00 C+0 HETATM 101 O UNK 0 -7.510 2.019 4.175 0.00 0.00 O+0 HETATM 102 N UNK 0 -6.439 1.750 6.152 0.00 0.00 N+0 HETATM 103 C UNK 0 -5.297 1.921 6.937 0.00 0.00 C+0 HETATM 104 C UNK 0 -4.984 3.361 7.165 0.00 0.00 C+0 HETATM 105 C UNK 0 -4.489 4.282 6.211 0.00 0.00 C+0 HETATM 106 C UNK 0 -3.125 4.734 6.368 0.00 0.00 C+0 HETATM 107 N UNK 0 -2.909 5.704 5.505 0.00 0.00 N+0 HETATM 108 C UNK 0 -3.969 5.874 4.716 0.00 0.00 C+0 HETATM 109 C UNK 0 -4.276 6.688 3.668 0.00 0.00 C+0 HETATM 110 C UNK 0 -5.452 6.667 2.997 0.00 0.00 C+0 HETATM 111 C UNK 0 -6.459 5.788 3.446 0.00 0.00 C+0 HETATM 112 C UNK 0 -6.154 4.992 4.531 0.00 0.00 C+0 HETATM 113 C UNK 0 -4.963 4.963 5.148 0.00 0.00 C+0 HETATM 114 C UNK 0 -5.202 1.300 8.282 0.00 0.00 C+0 HETATM 115 O UNK 0 -6.290 1.178 8.935 0.00 0.00 O+0 HETATM 116 N UNK 0 -4.003 0.891 8.871 0.00 0.00 N+0 HETATM 117 C UNK 0 -2.984 -0.001 8.406 0.00 0.00 C+0 HETATM 118 C UNK 0 -1.630 0.304 8.964 0.00 0.00 C+0 HETATM 119 C UNK 0 -0.668 0.949 8.038 0.00 0.00 C+0 HETATM 120 O UNK 0 -0.962 1.119 6.852 0.00 0.00 O+0 HETATM 121 O UNK 0 0.578 1.289 8.515 0.00 0.00 O+0 HETATM 122 C UNK 0 -3.392 -1.418 8.577 0.00 0.00 C+0 HETATM 123 O UNK 0 -4.042 -1.585 9.686 0.00 0.00 O+0 HETATM 124 N UNK 0 -3.233 -2.488 7.725 0.00 0.00 N+0 HETATM 125 C UNK 0 -2.153 -2.911 6.891 0.00 0.00 C+0 HETATM 126 C UNK 0 -2.151 -4.384 6.462 0.00 0.00 C+0 HETATM 127 C UNK 0 -3.465 -4.888 5.997 0.00 0.00 C+0 HETATM 128 C UNK 0 -3.998 -4.656 4.816 0.00 0.00 C+0 HETATM 129 C UNK 0 -5.334 -4.834 4.567 0.00 0.00 C+0 HETATM 130 C UNK 0 -6.167 -5.240 5.595 0.00 0.00 C+0 HETATM 131 O UNK 0 -7.551 -5.432 5.402 0.00 0.00 O+0 HETATM 132 C UNK 0 -5.602 -5.495 6.815 0.00 0.00 C+0 HETATM 133 C UNK 0 -4.271 -5.369 7.072 0.00 0.00 C+0 HETATM 134 C UNK 0 -0.945 -3.022 7.888 0.00 0.00 C+0 HETATM 135 O UNK 0 -1.247 -2.983 9.079 0.00 0.00 O+0 HETATM 136 N UNK 0 0.402 -3.164 7.506 0.00 0.00 N+0 HETATM 137 C UNK 0 0.949 -2.493 6.384 0.00 0.00 C+0 HETATM 138 C UNK 0 2.052 -1.509 6.694 0.00 0.00 C+0 HETATM 139 C UNK 0 3.379 -2.084 7.107 0.00 0.00 C+0 HETATM 140 C UNK 0 4.466 -1.051 6.868 0.00 0.00 C+0 HETATM 141 N UNK 0 5.781 -1.533 7.295 0.00 0.00 N+0 HETATM 142 C UNK 0 6.388 -2.585 6.636 0.00 0.00 C+0 HETATM 143 N UNK 0 7.564 -3.209 7.076 0.00 0.00 N+0 HETATM 144 N UNK 0 6.309 -2.974 5.279 0.00 0.00 N+0 HETATM 145 C UNK 0 1.738 -3.632 5.632 0.00 0.00 C+0 HETATM 146 O UNK 0 1.984 -4.699 6.225 0.00 0.00 O+0 HETATM 147 N UNK 0 2.189 -3.489 4.327 0.00 0.00 N+0 HETATM 148 C UNK 0 1.000 7.279 -3.287 0.00 0.00 C+0 HETATM 149 C UNK 0 0.031 7.357 -2.161 0.00 0.00 C+0 HETATM 150 O UNK 0 1.456 8.525 -3.674 0.00 0.00 O+0 HETATM 151 C UNK 0 3.861 0.589 -7.545 0.00 0.00 C+0 HETATM 152 O UNK 0 3.799 0.810 -6.315 0.00 0.00 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-5.045 -0.980 0.161 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.366 -1.264 -1.295 0.00 0.00 H+0 HETATM 231 H UNK 0 -3.492 0.042 -1.582 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.815 -3.648 -1.948 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.425 -4.663 -4.076 0.00 0.00 H+0 HETATM 234 H UNK 0 -4.187 -3.332 -6.537 0.00 0.00 H+0 HETATM 235 H UNK 0 -6.014 -1.432 -4.979 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.497 -0.394 -2.821 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.586 0.780 2.305 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.222 1.812 0.920 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.357 3.260 2.203 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.068 2.754 3.375 0.00 0.00 H+0 HETATM 241 H UNK 0 -4.007 2.101 3.352 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.730 1.920 4.703 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.714 0.111 3.660 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.962 -0.565 5.692 0.00 0.00 H+0 HETATM 245 H UNK 0 -7.044 -0.732 4.512 0.00 0.00 H+0 HETATM 246 H UNK 0 -5.962 1.167 2.346 0.00 0.00 H+0 HETATM 247 H UNK 0 -5.826 -0.652 2.300 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.608 2.172 1.936 0.00 0.00 H+0 HETATM 249 H UNK 0 -10.672 0.935 1.009 0.00 0.00 H+0 HETATM 250 H UNK 0 -11.095 -1.672 0.031 0.00 0.00 H+0 HETATM 251 H UNK 0 -9.899 -3.707 -0.471 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.797 -4.241 0.707 0.00 0.00 H+0 HETATM 253 H UNK 0 -6.815 -2.565 2.194 0.00 0.00 H+0 HETATM 254 H UNK 0 -7.346 2.085 6.738 0.00 0.00 H+0 HETATM 255 H UNK 0 -4.375 1.465 6.384 0.00 0.00 H+0 HETATM 256 H UNK 0 -4.721 3.618 8.217 0.00 0.00 H+0 HETATM 257 H UNK 0 -6.155 3.813 7.248 0.00 0.00 H+0 HETATM 258 H UNK 0 -2.455 4.358 7.121 0.00 0.00 H+0 HETATM 259 H UNK 0 -1.969 6.201 5.371 0.00 0.00 H+0 HETATM 260 H UNK 0 -3.575 7.555 3.476 0.00 0.00 H+0 HETATM 261 H UNK 0 -5.679 7.377 2.219 0.00 0.00 H+0 HETATM 262 H UNK 0 -7.389 5.671 2.959 0.00 0.00 H+0 HETATM 263 H UNK 0 -6.963 4.348 4.963 0.00 0.00 H+0 HETATM 264 H UNK 0 -3.802 1.244 9.880 0.00 0.00 H+0 HETATM 265 H UNK 0 -2.834 0.196 7.261 0.00 0.00 H+0 HETATM 266 H UNK 0 -1.172 -0.399 9.620 0.00 0.00 H+0 HETATM 267 H UNK 0 -1.785 1.230 9.718 0.00 0.00 H+0 HETATM 268 H UNK 0 1.389 1.515 7.953 0.00 0.00 H+0 HETATM 269 H UNK 0 -4.114 -3.120 7.645 0.00 0.00 H+0 HETATM 270 H UNK 0 -1.837 -2.151 6.222 0.00 0.00 H+0 HETATM 271 H UNK 0 -1.522 -4.268 5.474 0.00 0.00 H+0 HETATM 272 H UNK 0 -1.627 -5.017 7.112 0.00 0.00 H+0 HETATM 273 H UNK 0 -3.341 -4.421 3.928 0.00 0.00 H+0 HETATM 274 H UNK 0 -5.773 -4.651 3.565 0.00 0.00 H+0 HETATM 275 H UNK 0 -7.879 -5.028 4.513 0.00 0.00 H+0 HETATM 276 H UNK 0 -6.251 -5.922 7.609 0.00 0.00 H+0 HETATM 277 H UNK 0 -3.834 -5.546 8.049 0.00 0.00 H+0 HETATM 278 H UNK 0 1.032 -3.792 8.086 0.00 0.00 H+0 HETATM 279 H UNK 0 0.256 -2.064 5.673 0.00 0.00 H+0 HETATM 280 H UNK 0 1.690 -1.222 7.886 0.00 0.00 H+0 HETATM 281 H UNK 0 1.958 -0.515 6.335 0.00 0.00 H+0 HETATM 282 H UNK 0 3.483 -2.500 8.082 0.00 0.00 H+0 HETATM 283 H UNK 0 3.613 -2.934 6.364 0.00 0.00 H+0 HETATM 284 H UNK 0 4.571 -1.035 5.702 0.00 0.00 H+0 HETATM 285 H UNK 0 4.220 -0.051 7.177 0.00 0.00 H+0 HETATM 286 H UNK 0 6.251 -0.947 8.014 0.00 0.00 H+0 HETATM 287 H UNK 0 7.796 -2.531 7.927 0.00 0.00 H+0 HETATM 288 H UNK 0 6.489 -2.137 4.652 0.00 0.00 H+0 HETATM 289 H UNK 0 6.197 -3.913 5.045 0.00 0.00 H+0 HETATM 290 H UNK 0 2.234 -4.374 3.726 0.00 0.00 H+0 HETATM 291 H UNK 0 0.456 6.863 -4.199 0.00 0.00 H+0 HETATM 292 H UNK 0 0.196 8.269 -1.560 0.00 0.00 H+0 HETATM 293 H UNK 0 -1.030 7.422 -2.537 0.00 0.00 H+0 HETATM 294 H UNK 0 0.040 6.422 -1.551 0.00 0.00 H+0 HETATM 295 H UNK 0 1.023 9.214 -3.073 0.00 0.00 H+0 HETATM 296 H UNK 0 3.654 -0.863 -9.084 0.00 0.00 H+0 HETATM 297 H UNK 0 2.790 -1.451 -6.209 0.00 0.00 H+0 HETATM 298 H UNK 0 0.972 -0.466 -6.920 0.00 0.00 H+0 HETATM 299 H UNK 0 1.120 -1.001 -8.658 0.00 0.00 H+0 HETATM 300 H UNK 0 -0.302 -2.212 -6.614 0.00 0.00 H+0 HETATM 301 H UNK 0 4.343 -2.852 -5.220 0.00 0.00 H+0 HETATM 302 H UNK 0 5.155 -4.197 -6.123 0.00 0.00 H+0 HETATM 303 H UNK 0 4.791 -5.469 -4.243 0.00 0.00 H+0 HETATM 304 H UNK 0 3.681 -4.218 -3.532 0.00 0.00 H+0 HETATM 305 H UNK 0 3.038 -6.500 -5.427 0.00 0.00 H+0 HETATM 306 H UNK 0 2.017 -5.822 -4.073 0.00 0.00 H+0 HETATM 307 H UNK 0 1.347 -4.015 -5.301 0.00 0.00 H+0 HETATM 308 H UNK 0 -0.323 -6.467 -5.766 0.00 0.00 H+0 CONECT 1 2 167 168 169 CONECT 2 1 3 170 171 CONECT 3 2 4 5 172 CONECT 4 3 173 174 175 CONECT 5 3 6 151 176 CONECT 6 5 7 177 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 178 CONECT 10 9 11 179 180 CONECT 11 10 12 16 CONECT 12 11 13 181 CONECT 13 12 14 182 CONECT 14 13 15 183 CONECT 15 14 16 184 CONECT 16 15 11 185 CONECT 17 9 18 186 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 148 187 CONECT 21 20 22 188 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 31 189 CONECT 25 24 26 190 191 CONECT 26 25 27 30 CONECT 27 26 28 192 CONECT 28 27 29 193 CONECT 29 28 30 194 CONECT 30 29 26 CONECT 31 24 32 195 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 196 197 CONECT 35 34 36 198 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 199 200 CONECT 39 38 40 201 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 50 202 CONECT 43 42 44 203 204 CONECT 44 43 45 49 CONECT 45 44 46 205 CONECT 46 45 47 206 CONECT 47 46 48 207 CONECT 48 47 49 208 CONECT 49 48 44 209 CONECT 50 42 51 210 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 211 CONECT 54 53 55 212 213 CONECT 55 54 56 57 214 CONECT 56 55 215 216 217 CONECT 57 55 218 219 220 CONECT 58 53 59 221 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 147 222 CONECT 62 61 63 223 224 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 225 CONECT 66 65 67 226 227 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 228 CONECT 70 69 71 79 229 CONECT 71 70 72 230 231 CONECT 72 71 73 78 CONECT 73 72 74 232 CONECT 74 73 75 233 CONECT 75 74 76 77 CONECT 76 75 234 CONECT 77 75 78 235 CONECT 78 77 72 236 CONECT 79 70 80 81 CONECT 80 79 CONECT 81 79 82 85 CONECT 82 81 83 237 238 CONECT 83 82 84 239 240 CONECT 84 83 85 241 242 CONECT 85 84 86 81 243 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 244 CONECT 89 88 90 100 245 CONECT 90 89 91 246 247 CONECT 91 90 92 99 CONECT 92 91 93 248 CONECT 93 92 94 249 CONECT 94 93 95 99 CONECT 95 94 96 250 CONECT 96 95 97 251 CONECT 97 96 98 252 CONECT 98 97 99 253 CONECT 99 98 91 94 CONECT 100 89 101 102 CONECT 101 100 CONECT 102 100 103 254 CONECT 103 102 104 114 255 CONECT 104 103 105 256 257 CONECT 105 104 106 113 CONECT 106 105 107 258 CONECT 107 106 108 259 CONECT 108 107 109 113 CONECT 109 108 110 260 CONECT 110 109 111 261 CONECT 111 110 112 262 CONECT 112 111 113 263 CONECT 113 112 105 108 CONECT 114 103 115 116 CONECT 115 114 CONECT 116 114 117 264 CONECT 117 116 118 122 265 CONECT 118 117 119 266 267 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 268 CONECT 122 117 123 124 CONECT 123 122 CONECT 124 122 125 269 CONECT 125 124 126 134 270 CONECT 126 125 127 271 272 CONECT 127 126 128 133 CONECT 128 127 129 273 CONECT 129 128 130 274 CONECT 130 129 131 132 CONECT 131 130 275 CONECT 132 130 133 276 CONECT 133 132 127 277 CONECT 134 125 135 136 CONECT 135 134 CONECT 136 134 137 278 CONECT 137 136 138 145 279 CONECT 138 137 139 280 281 CONECT 139 138 140 282 283 CONECT 140 139 141 284 285 CONECT 141 140 142 286 CONECT 142 141 143 144 CONECT 143 142 287 CONECT 144 142 288 289 CONECT 145 137 146 147 CONECT 146 145 CONECT 147 145 61 290 CONECT 148 20 149 150 291 CONECT 149 148 292 293 294 CONECT 150 148 295 CONECT 151 5 152 153 CONECT 152 151 CONECT 153 151 154 296 CONECT 154 153 155 157 297 CONECT 155 154 156 298 299 CONECT 156 155 300 CONECT 157 154 158 159 CONECT 158 157 CONECT 159 157 160 163 CONECT 160 159 161 301 302 CONECT 161 160 162 303 304 CONECT 162 161 163 305 306 CONECT 163 162 164 159 307 CONECT 164 163 165 166 CONECT 165 164 CONECT 166 164 308 CONECT 167 1 CONECT 168 1 CONECT 169 1 CONECT 170 2 CONECT 171 2 CONECT 172 3 CONECT 173 4 CONECT 174 4 CONECT 175 4 CONECT 176 5 CONECT 177 6 CONECT 178 9 CONECT 179 10 CONECT 180 10 CONECT 181 12 CONECT 182 13 CONECT 183 14 CONECT 184 15 CONECT 185 16 CONECT 186 17 CONECT 187 20 CONECT 188 21 CONECT 189 24 CONECT 190 25 CONECT 191 25 CONECT 192 27 CONECT 193 28 CONECT 194 29 CONECT 195 31 CONECT 196 34 CONECT 197 34 CONECT 198 35 CONECT 199 38 CONECT 200 38 CONECT 201 39 CONECT 202 42 CONECT 203 43 CONECT 204 43 CONECT 205 45 CONECT 206 46 CONECT 207 47 CONECT 208 48 CONECT 209 49 CONECT 210 50 CONECT 211 53 CONECT 212 54 CONECT 213 54 CONECT 214 55 CONECT 215 56 CONECT 216 56 CONECT 217 56 CONECT 218 57 CONECT 219 57 CONECT 220 57 CONECT 221 58 CONECT 222 61 CONECT 223 62 CONECT 224 62 CONECT 225 65 CONECT 226 66 CONECT 227 66 CONECT 228 69 CONECT 229 70 CONECT 230 71 CONECT 231 71 CONECT 232 73 CONECT 233 74 CONECT 234 76 CONECT 235 77 CONECT 236 78 CONECT 237 82 CONECT 238 82 CONECT 239 83 CONECT 240 83 CONECT 241 84 CONECT 242 84 CONECT 243 85 CONECT 244 88 CONECT 245 89 CONECT 246 90 CONECT 247 90 CONECT 248 92 CONECT 249 93 CONECT 250 95 CONECT 251 96 CONECT 252 97 CONECT 253 98 CONECT 254 102 CONECT 255 103 CONECT 256 104 CONECT 257 104 CONECT 258 106 CONECT 259 107 CONECT 260 109 CONECT 261 110 CONECT 262 111 CONECT 263 112 CONECT 264 116 CONECT 265 117 CONECT 266 118 CONECT 267 118 CONECT 268 121 CONECT 269 124 CONECT 270 125 CONECT 271 126 CONECT 272 126 CONECT 273 128 CONECT 274 129 CONECT 275 131 CONECT 276 132 CONECT 277 133 CONECT 278 136 CONECT 279 137 CONECT 280 138 CONECT 281 138 CONECT 282 139 CONECT 283 139 CONECT 284 140 CONECT 285 140 CONECT 286 141 CONECT 287 143 CONECT 288 144 CONECT 289 144 CONECT 290 147 CONECT 291 148 CONECT 292 149 CONECT 293 149 CONECT 294 149 CONECT 295 150 CONECT 296 153 CONECT 297 154 CONECT 298 155 CONECT 299 155 CONECT 300 156 CONECT 301 160 CONECT 302 160 CONECT 303 161 CONECT 304 161 CONECT 305 162 CONECT 306 162 CONECT 307 163 CONECT 308 166 MASTER 0 0 0 0 0 0 0 0 308 0 638 0 END SMILES for NP0004168 (Propeptin)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([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])([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)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)O[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C([H])=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([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])([H])C([H])([H])C2([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])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0004168 (Propeptin)InChI=1S/C113H142N26O27/c1-6-61(4)95(108(161)135-87(58-140)111(164)139-41-19-30-89(139)112(165)166)136-105(158)80(44-64-22-11-8-12-23-64)134-109(162)96(62(5)141)137-106(159)83(49-69-54-116-59-123-69)124-92(146)57-121-91(145)55-122-97(150)78(43-63-20-9-7-10-21-63)128-99(152)77(42-60(2)3)127-103(156)84-50-90(144)120-56-93(147)125-86(46-66-33-37-71(143)38-34-66)110(163)138-40-18-29-88(138)107(160)133-82(48-68-53-119-75-27-16-14-25-73(68)75)102(155)130-81(47-67-52-118-74-26-15-13-24-72(67)74)101(154)132-85(51-94(148)149)104(157)129-79(45-65-31-35-70(142)36-32-65)100(153)126-76(98(151)131-84)28-17-39-117-113(114)115/h7-16,20-27,31-38,52-54,59-62,76-89,95-96,118-119,140-143H,6,17-19,28-30,39-51,55-58H2,1-5H3,(H,116,123)(H,120,144)(H,121,145)(H,122,150)(H,124,146)(H,125,147)(H,126,153)(H,127,156)(H,128,152)(H,129,157)(H,130,155)(H,131,151)(H,132,154)(H,133,160)(H,134,162)(H,135,161)(H,136,158)(H,137,159)(H,148,149)(H,165,166)(H4,114,115,117)/t61-,62+,76-,77+,78+,79+,80+,81-,82+,83+,84+,85-,86+,87-,88-,89+,95-,96-/m0/s1 3D Structure for NP0004168 (Propeptin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C113H142N26O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2296.5340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2295.05377 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-1-[(2S)-2-[(2S,3S)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-(2-{2-[(2R)-2-[(2R)-2-{[(3R,6S,9S,12R,15S,18R,25R,30aS)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,20,23,26-nonaoxo-triacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-1-[(2S)-2-[(2S,3S)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-(2-{2-[(2R)-2-[(2R)-2-{[(3R,6S,9S,12R,15S,18R,25R,30aS)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CC1=CNC=N1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C1CC(=O)NCC(=O)NC(CC2=CC=C(O)C=C2)C(=O)N2CCCC2C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CC(O)=O)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CCCNC(N)=N)C(=O)N1)C(C)O)C(=O)NC(CO)C(=O)N1CCCC1C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C113H142N26O27/c1-6-61(4)95(108(161)135-87(58-140)111(164)139-41-19-30-89(139)112(165)166)136-105(158)80(44-64-22-11-8-12-23-64)134-109(162)96(62(5)141)137-106(159)83(49-69-54-116-59-123-69)124-92(146)57-121-91(145)55-122-97(150)78(43-63-20-9-7-10-21-63)128-99(152)77(42-60(2)3)127-103(156)84-50-90(144)120-56-93(147)125-86(46-66-33-37-71(143)38-34-66)110(163)138-40-18-29-88(138)107(160)133-82(48-68-53-119-75-27-16-14-25-73(68)75)102(155)130-81(47-67-52-118-74-26-15-13-24-72(67)74)101(154)132-85(51-94(148)149)104(157)129-79(45-65-31-35-70(142)36-32-65)100(153)126-76(98(151)131-84)28-17-39-117-113(114)115/h7-16,20-27,31-38,52-54,59-62,76-89,95-96,118-119,140-143H,6,17-19,28-30,39-51,55-58H2,1-5H3,(H,116,123)(H,120,144)(H,121,145)(H,122,150)(H,124,146)(H,125,147)(H,126,153)(H,127,156)(H,128,152)(H,129,157)(H,130,155)(H,131,151)(H,132,154)(H,133,160)(H,134,162)(H,135,161)(H,136,158)(H,137,159)(H,148,149)(H,165,166)(H4,114,115,117) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VIRBPQIAVNKZST-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA008484 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444106 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585465 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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