Showing NP-Card for TAN-1511 A (NP0022252)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:27:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022252 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | TAN-1511 A | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (4S)-4-{[(1S,2R)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-4-{[2-({2-[(2-{[(2R)-3-{[(2R)-2-(hexadecanoyloxy)-4-oxo-4-(pentadecyloxy)butyl]sulfanyl}-1-hydroxy-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}butanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. TAN-1511 A is found in Streptosporangium amethystogenes. TAN-1511 A was first documented in 1995 (PMID: 7544336). Based on a literature review very few articles have been published on (4S)-4-{[(1S,2R)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-4-{[2-({2-[(2-{[(2R)-3-{[(2R)-2-(hexadecanoyloxy)-4-oxo-4-(pentadecyloxy)butyl]sulfanyl}-1-hydroxy-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}butanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022252 (TAN-1511 A)
Mrv1652307042108063D
225224 0 0 0 0 999 V2000
5.0610 6.0058 -2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0022252 (TAN-1511 A)
RDKit 3D
225224 0 0 0 0 0 0 0 0999 V2000
5.0610 6.0058 -2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0022252 (TAN-1511 A)
Mrv1652307042108063D
225224 0 0 0 0 999 V2000
5.0610 6.0058 -2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1417 5.0160 -3.1089 C 0 0 2 0 0 0 0 0 0 0 0 0
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6109 1 0 0 0 0
7110 1 0 0 0 0
7111 1 0 0 0 0
8112 1 0 0 0 0
8113 1 0 0 0 0
9114 1 0 0 0 0
9115 1 0 0 0 0
10116 1 0 0 0 0
10117 1 0 0 0 0
11118 1 0 0 0 0
11119 1 0 0 0 0
12120 1 0 0 0 0
12121 1 0 0 0 0
13122 1 0 0 0 0
13123 1 0 0 0 0
14124 1 0 0 0 0
14125 1 0 0 0 0
15126 1 0 0 0 0
15127 1 0 0 0 0
19128 1 0 0 0 0
19129 1 0 0 0 0
20130 1 6 0 0 0
21131 1 0 0 0 0
21132 1 0 0 0 0
23133 1 0 0 0 0
23134 1 0 0 0 0
24135 1 1 0 0 0
25136 1 0 0 0 0
28137 1 0 0 0 0
28138 1 0 0 0 0
29139 1 0 0 0 0
29140 1 0 0 0 0
30141 1 0 0 0 0
30142 1 0 0 0 0
31143 1 0 0 0 0
31144 1 0 0 0 0
32145 1 0 0 0 0
32146 1 0 0 0 0
33147 1 0 0 0 0
33148 1 0 0 0 0
34149 1 0 0 0 0
34150 1 0 0 0 0
35151 1 0 0 0 0
35152 1 0 0 0 0
36153 1 0 0 0 0
36154 1 0 0 0 0
37155 1 0 0 0 0
37156 1 0 0 0 0
38157 1 0 0 0 0
38158 1 0 0 0 0
39159 1 0 0 0 0
39160 1 0 0 0 0
40161 1 0 0 0 0
40162 1 0 0 0 0
40163 1 0 0 0 0
43164 1 0 0 0 0
44165 1 0 0 0 0
44166 1 0 0 0 0
47167 1 0 0 0 0
48168 1 0 0 0 0
48169 1 0 0 0 0
51170 1 0 0 0 0
52171 1 0 0 0 0
52172 1 0 0 0 0
55173 1 0 0 0 0
56174 1 1 0 0 0
57175 1 0 0 0 0
57176 1 0 0 0 0
58177 1 0 0 0 0
58178 1 0 0 0 0
61179 1 0 0 0 0
64180 1 0 0 0 0
65181 1 1 0 0 0
68182 1 0 0 0 0
69183 1 6 0 0 0
72184 1 0 0 0 0
73185 1 6 0 0 0
74186 1 0 0 0 0
74187 1 0 0 0 0
74188 1 0 0 0 0
75189 1 0 0 0 0
76190 1 1 0 0 0
77191 1 0 0 0 0
77192 1 0 0 0 0
77193 1 0 0 0 0
78194 1 0 0 0 0
82195 1 0 0 0 0
82196 1 0 0 0 0
83197 1 0 0 0 0
83198 1 0 0 0 0
84199 1 0 0 0 0
84200 1 0 0 0 0
85201 1 0 0 0 0
85202 1 0 0 0 0
86203 1 0 0 0 0
86204 1 0 0 0 0
87205 1 0 0 0 0
87206 1 0 0 0 0
88207 1 0 0 0 0
88208 1 0 0 0 0
89209 1 0 0 0 0
89210 1 0 0 0 0
90211 1 0 0 0 0
90212 1 0 0 0 0
91213 1 0 0 0 0
91214 1 0 0 0 0
92215 1 0 0 0 0
92216 1 0 0 0 0
93217 1 0 0 0 0
93218 1 0 0 0 0
94219 1 0 0 0 0
94220 1 0 0 0 0
95221 1 0 0 0 0
95222 1 0 0 0 0
96223 1 0 0 0 0
96224 1 0 0 0 0
96225 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022252
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])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])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])SC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C71H129N7O17S/c1-6-9-12-15-18-21-24-26-29-32-35-38-41-44-64(87)95-56(48-65(88)94-47-42-39-36-33-30-27-25-22-19-16-13-10-7-2)52-96-53-58(76-59(81)43-40-37-34-31-28-23-20-17-14-11-8-3)68(89)74-50-61(83)72-49-60(82)73-51-62(84)75-57(45-46-63(85)86)69(90)77-66(54(4)79)70(91)78-67(55(5)80)71(92)93/h54-58,66-67,79-80H,6-53H2,1-5H3,(H,72,83)(H,73,82)(H,74,89)(H,75,84)(H,76,81)(H,77,90)(H,78,91)(H,85,86)(H,92,93)/t54-,55-,56-,57+,58+,66+,67+/m1/s1
> <INCHI_KEY>
IMGZDAXWAATOFI-ORSGAKGBSA-N
> <FORMULA>
C71H129N7O17S
> <MOLECULAR_WEIGHT>
1384.91
> <EXACT_MASS>
1383.916566896
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
225
> <JCHEM_AVERAGE_POLARIZABILITY>
155.5429117639519
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1S,2R)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[2-(2-{2-[(2R)-3-{[(2R)-2-(hexadecanoyloxy)-4-oxo-4-(pentadecyloxy)butyl]sulfanyl}-2-tetradecanamidopropanamido]acetamido}acetamido)acetamido]butanoic acid
> <JCHEM_LOGP>
10.833338296000003
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.1163892428697295
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4560188449765903
> <JCHEM_POLAR_SURFACE_AREA>
371.36
> <JCHEM_REFRACTIVITY>
370.3692000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
68
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1S,2R)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[2-(2-{2-[(2R)-3-{[(2R)-2-(hexadecanoyloxy)-4-oxo-4-(pentadecyloxy)butyl]sulfanyl}-2-tetradecanamidopropanamido]acetamido}acetamido)acetamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022252 (TAN-1511 A)
RDKit 3D
225224 0 0 0 0 0 0 0 0999 V2000
5.0610 6.0058 -2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1417 5.0160 -3.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6270 3.5686 -3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8273 2.7149 -3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5243 1.2530 -3.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4844 1.0832 -4.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 -0.3770 -5.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 -0.3162 -6.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6907 -1.5658 -6.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2629 -2.7150 -5.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 -2.4938 -5.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6561 -3.8102 -4.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 -3.7467 -3.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7687 -3.1786 -4.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 -3.2682 -3.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -2.7485 -2.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 -2.7455 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 -3.1834 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 -2.2499 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5645 -1.0294 3.1337 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9280 0.2384 4.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2340 1.6419 3.9398 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8894 2.2024 2.6910 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 2.0152 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4065 1.1711 1.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4758 1.9918 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1124 2.4008 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 1.7840 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 1.1146 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 0.5260 2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 -0.0786 3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 -1.1358 3.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 -1.8679 4.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 -1.1937 6.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 -0.2431 6.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 -0.8730 6.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 2.5085 4.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0037 3.5697 4.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 2.2771 6.3433 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 3.2058 7.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 3.2017 6.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 2.4443 5.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2152 3.9610 7.2814 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 4.6548 7.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 5.4904 6.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 6.2468 7.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 5.4895 5.5316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 6.3527 4.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 6.2774 3.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 7.1581 2.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 5.3937 2.5011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 5.4355 1.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8889 4.7302 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 3.2899 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 2.8656 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 3.7160 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 1.5417 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 5.3294 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 5.3002 0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 5.2505 -1.3246 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3918 5.2032 -2.1932 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4401 4.1761 -3.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 3.4674 -3.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5901 3.9240 -4.0239 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 2.9330 -5.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3060 3.4055 -6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 4.5268 -6.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 2.4774 -7.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 1.6158 -4.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3799 0.9336 -3.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 1.8566 -4.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 6.5405 -3.0149 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9466 6.3487 -3.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 6.6173 -3.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3822 -2.9750 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4850 -2.8048 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 -1.6139 -0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4498 -3.8197 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0026 -5.2298 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4596 -5.8581 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1682 -7.2889 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1472 -7.6943 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -7.5292 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0998 -6.2337 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 -6.5682 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 -5.3862 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -5.9288 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5740 -4.9019 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 -3.8818 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 -2.8574 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1243 -1.8562 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 -1.0408 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 6.9207 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5723 6.2744 -3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 5.6572 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9490 5.0373 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5655 5.2731 -4.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 3.2722 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 3.5077 -4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2453 3.0320 -4.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6434 2.8507 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 0.8381 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4666 0.7267 -3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 1.5778 -5.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 1.5290 -4.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0842 -0.8657 -5.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 -0.8697 -4.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3317 0.4892 -6.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 0.1272 -5.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 -1.3115 -7.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5448 -1.8644 -7.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -3.5987 -6.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 -2.9901 -5.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 -1.8165 -4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 -2.1307 -5.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 -4.1249 -3.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5261 -4.5979 -5.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 -3.2406 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 -4.8121 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8017 -2.6935 -3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 -1.3346 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 -2.9755 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 -1.0466 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4958 4.1374 8.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5431 4.6746 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7301 5.2851 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022252 (TAN-1511 A)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 5.061 6.006 -2.830 0.00 0.00 C+0 HETATM 2 C UNK 0 6.142 5.016 -3.109 0.00 0.00 C+0 HETATM 3 C UNK 0 5.627 3.569 -3.188 0.00 0.00 C+0 HETATM 4 C UNK 0 6.827 2.715 -3.495 0.00 0.00 C+0 HETATM 5 C UNK 0 6.524 1.253 -3.621 0.00 0.00 C+0 HETATM 6 C UNK 0 5.484 1.083 -4.674 0.00 0.00 C+0 HETATM 7 C UNK 0 5.181 -0.377 -5.024 0.00 0.00 C+0 HETATM 8 C UNK 0 4.070 -0.316 -6.043 0.00 0.00 C+0 HETATM 9 C UNK 0 3.691 -1.566 -6.697 0.00 0.00 C+0 HETATM 10 C UNK 0 3.263 -2.715 -5.903 0.00 0.00 C+0 HETATM 11 C UNK 0 2.043 -2.494 -5.045 0.00 0.00 C+0 HETATM 12 C UNK 0 1.656 -3.810 -4.400 0.00 0.00 C+0 HETATM 13 C UNK 0 0.460 -3.747 -3.517 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.769 -3.179 -4.151 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.008 -3.268 -3.359 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.971 -2.749 -2.042 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.146 -2.745 -1.271 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.160 -3.183 -1.839 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.095 -2.250 0.090 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.490 -1.954 0.681 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.247 -1.502 2.043 0.00 0.00 C+0 HETATM 22 S UNK 0 -5.564 -1.029 3.134 0.00 0.00 S+0 HETATM 23 C UNK 0 -4.928 0.238 4.246 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.234 1.642 3.940 0.00 0.00 C+0 HETATM 25 N UNK 0 -4.889 2.202 2.691 0.00 0.00 N+0 HETATM 26 C UNK 0 -5.491 2.015 1.404 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.407 1.171 1.375 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.014 2.800 0.235 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.476 1.992 -0.895 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.155 1.336 -0.445 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.112 2.401 -0.186 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.826 1.784 0.279 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.929 1.115 1.635 0.00 0.00 C+0 HETATM 34 C UNK 0 0.401 0.526 2.053 0.00 0.00 C+0 HETATM 35 C UNK 0 0.282 -0.079 3.465 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.753 -1.136 3.570 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.793 -1.868 4.861 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.007 -1.194 6.138 0.00 0.00 C+0 HETATM 39 C UNK 0 0.015 -0.243 6.646 0.00 0.00 C+0 HETATM 40 C UNK 0 1.390 -0.873 6.827 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.551 2.509 4.995 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.004 3.570 4.499 0.00 0.00 O+0 HETATM 43 N UNK 0 -4.451 2.277 6.343 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.680 3.206 7.181 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.255 3.202 6.691 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.031 2.444 5.689 0.00 0.00 O+0 HETATM 47 N UNK 0 -1.215 3.961 7.281 0.00 0.00 N+0 HETATM 48 C UNK 0 -0.259 4.655 7.820 0.00 0.00 C+0 HETATM 49 C UNK 0 0.620 5.490 6.942 0.00 0.00 C+0 HETATM 50 O UNK 0 1.412 6.247 7.553 0.00 0.00 O+0 HETATM 51 N UNK 0 0.641 5.489 5.532 0.00 0.00 N+0 HETATM 52 C UNK 0 1.552 6.353 4.870 0.00 0.00 C+0 HETATM 53 C UNK 0 1.763 6.277 3.453 0.00 0.00 C+0 HETATM 54 O UNK 0 2.578 7.158 2.970 0.00 0.00 O+0 HETATM 55 N UNK 0 1.239 5.394 2.501 0.00 0.00 N+0 HETATM 56 C UNK 0 1.615 5.436 1.089 0.00 0.00 C+0 HETATM 57 C UNK 0 2.889 4.730 0.816 0.00 0.00 C+0 HETATM 58 C UNK 0 3.001 3.290 1.123 0.00 0.00 C+0 HETATM 59 C UNK 0 4.400 2.866 0.798 0.00 0.00 C+0 HETATM 60 O UNK 0 5.227 3.716 0.394 0.00 0.00 O+0 HETATM 61 O UNK 0 4.816 1.542 0.929 0.00 0.00 O+0 HETATM 62 C UNK 0 0.524 5.329 0.135 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.701 5.300 0.461 0.00 0.00 O+0 HETATM 64 N UNK 0 0.736 5.250 -1.325 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.392 5.203 -2.193 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.440 4.176 -3.235 0.00 0.00 C+0 HETATM 67 O UNK 0 0.613 3.467 -3.446 0.00 0.00 O+0 HETATM 68 N UNK 0 -1.590 3.924 -4.024 0.00 0.00 N+0 HETATM 69 C UNK 0 -1.621 2.933 -5.062 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.306 3.406 -6.279 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.802 4.527 -6.485 0.00 0.00 O+0 HETATM 72 O UNK 0 -2.415 2.477 -7.345 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.256 1.616 -4.649 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.380 0.934 -3.662 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.534 1.857 -4.223 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.280 6.540 -3.015 0.00 0.00 C+0 HETATM 77 C UNK 0 0.947 6.349 -3.906 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.411 6.617 -3.835 0.00 0.00 O+0 HETATM 79 O UNK 0 -5.382 -2.975 0.402 0.00 0.00 O+0 HETATM 80 C UNK 0 -6.485 -2.805 -0.440 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.610 -1.614 -0.910 0.00 0.00 O+0 HETATM 82 C UNK 0 -7.450 -3.820 -0.808 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.003 -5.230 -0.919 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.460 -5.858 0.349 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.168 -7.289 0.072 0.00 0.00 C+0 HETATM 86 C UNK 0 -5.147 -7.694 -0.898 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.746 -7.529 -0.560 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.100 -6.234 -0.270 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.616 -6.568 0.036 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.794 -5.386 0.395 0.00 0.00 C+0 HETATM 91 C UNK 0 0.596 -5.929 0.716 0.00 0.00 C+0 HETATM 92 C UNK 0 1.574 -4.902 1.144 0.00 0.00 C+0 HETATM 93 C UNK 0 1.811 -3.882 0.053 0.00 0.00 C+0 HETATM 94 C UNK 0 2.830 -2.857 0.493 0.00 0.00 C+0 HETATM 95 C UNK 0 3.124 -1.856 -0.581 0.00 0.00 C+0 HETATM 96 C UNK 0 1.957 -1.041 -1.024 0.00 0.00 C+0 HETATM 97 H UNK 0 5.528 6.921 -2.378 0.00 0.00 H+0 HETATM 98 H UNK 0 4.572 6.274 -3.809 0.00 0.00 H+0 HETATM 99 H UNK 0 4.285 5.657 -2.136 0.00 0.00 H+0 HETATM 100 H UNK 0 6.949 5.037 -2.342 0.00 0.00 H+0 HETATM 101 H UNK 0 6.566 5.273 -4.112 0.00 0.00 H+0 HETATM 102 H UNK 0 5.089 3.272 -2.278 0.00 0.00 H+0 HETATM 103 H UNK 0 4.916 3.508 -4.051 0.00 0.00 H+0 HETATM 104 H UNK 0 7.245 3.032 -4.498 0.00 0.00 H+0 HETATM 105 H UNK 0 7.643 2.851 -2.740 0.00 0.00 H+0 HETATM 106 H UNK 0 6.134 0.838 -2.657 0.00 0.00 H+0 HETATM 107 H UNK 0 7.467 0.727 -3.851 0.00 0.00 H+0 HETATM 108 H UNK 0 5.773 1.578 -5.605 0.00 0.00 H+0 HETATM 109 H UNK 0 4.519 1.529 -4.313 0.00 0.00 H+0 HETATM 110 H UNK 0 6.084 -0.866 -5.402 0.00 0.00 H+0 HETATM 111 H UNK 0 4.837 -0.870 -4.095 0.00 0.00 H+0 HETATM 112 H UNK 0 4.332 0.489 -6.799 0.00 0.00 H+0 HETATM 113 H UNK 0 3.188 0.127 -5.488 0.00 0.00 H+0 HETATM 114 H UNK 0 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133 H UNK 0 -3.827 0.073 4.451 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.376 -0.027 5.268 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.334 1.754 4.067 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.040 2.880 2.635 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.950 3.300 -0.169 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.386 3.661 0.548 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.176 1.176 -1.124 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.337 2.633 -1.751 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.834 0.680 -1.235 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.361 0.791 0.467 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.431 3.082 0.644 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.976 3.006 -1.105 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.017 2.530 0.351 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.437 1.047 -0.490 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.163 1.911 2.370 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.695 0.358 1.672 0.00 0.00 H+0 HETATM 149 H UNK 0 0.703 -0.317 1.393 0.00 0.00 H+0 HETATM 150 H UNK 0 1.125 1.353 2.077 0.00 0.00 H+0 HETATM 151 H UNK 0 1.242 -0.293 3.920 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.141 0.806 4.064 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.791 -0.657 3.481 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.737 -1.841 2.691 0.00 0.00 H+0 HETATM 155 H UNK 0 0.167 -2.493 4.969 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.587 -2.711 4.773 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.175 -1.957 6.964 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.979 -0.588 6.085 0.00 0.00 H+0 HETATM 159 H UNK 0 0.104 0.731 6.182 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.288 -0.007 7.742 0.00 0.00 H+0 HETATM 161 H UNK 0 1.592 -1.688 6.130 0.00 0.00 H+0 HETATM 162 H UNK 0 1.569 -1.214 7.873 0.00 0.00 H+0 HETATM 163 H UNK 0 2.167 -0.084 6.623 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.890 1.473 6.813 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.118 4.205 7.043 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.680 2.942 8.225 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.307 3.294 6.497 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.672 5.444 8.567 0.00 0.00 H+0 HETATM 169 H UNK 0 0.496 4.137 8.501 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.003 4.853 5.027 0.00 0.00 H+0 HETATM 171 H UNK 0 1.144 7.409 5.070 0.00 0.00 H+0 HETATM 172 H UNK 0 2.529 6.402 5.447 0.00 0.00 H+0 HETATM 173 H UNK 0 0.543 4.675 2.765 0.00 0.00 H+0 HETATM 174 H UNK 0 1.947 6.554 0.993 0.00 0.00 H+0 HETATM 175 H UNK 0 3.730 5.285 1.318 0.00 0.00 H+0 HETATM 176 H UNK 0 3.125 4.855 -0.265 0.00 0.00 H+0 HETATM 177 H UNK 0 2.843 3.018 2.177 0.00 0.00 H+0 HETATM 178 H UNK 0 2.348 2.678 0.503 0.00 0.00 H+0 HETATM 179 H UNK 0 5.748 1.281 0.693 0.00 0.00 H+0 HETATM 180 H UNK 0 1.719 5.226 -1.610 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.341 5.220 -1.650 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.455 4.512 -3.801 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.562 2.675 -5.337 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.206 2.546 -7.997 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.312 1.027 -5.608 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.769 -0.077 -3.404 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.354 0.832 -4.122 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.249 1.576 -2.797 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.883 1.131 -3.631 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.123 7.393 -2.374 0.00 0.00 H+0 HETATM 191 H UNK 0 1.775 5.891 -3.400 0.00 0.00 H+0 HETATM 192 H UNK 0 1.284 7.345 -4.299 0.00 0.00 H+0 HETATM 193 H UNK 0 0.591 5.763 -4.788 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.149 6.901 -3.243 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.983 -3.575 -1.771 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.282 -3.787 -0.044 0.00 0.00 H+0 HETATM 197 H UNK 0 -6.281 -5.372 -1.764 0.00 0.00 H+0 HETATM 198 H UNK 0 -7.915 -5.831 -1.199 0.00 0.00 H+0 HETATM 199 H UNK 0 -7.307 -5.830 1.123 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.633 -5.346 0.795 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.159 -7.739 -0.274 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.982 -7.829 1.073 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.407 -7.162 -1.890 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.345 -8.789 -1.227 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.429 -8.273 0.270 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.131 -7.993 -1.434 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.489 -5.646 0.564 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.144 -5.618 -1.190 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.605 -7.283 0.888 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.197 -7.108 -0.835 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.161 -4.877 1.312 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.765 -4.617 -0.389 0.00 0.00 H+0 HETATM 213 H UNK 0 0.937 -6.401 -0.250 0.00 0.00 H+0 HETATM 214 H UNK 0 0.490 -6.720 1.497 0.00 0.00 H+0 HETATM 215 H UNK 0 1.119 -4.330 2.006 0.00 0.00 H+0 HETATM 216 H UNK 0 2.521 -5.359 1.496 0.00 0.00 H+0 HETATM 217 H UNK 0 0.849 -3.406 -0.203 0.00 0.00 H+0 HETATM 218 H UNK 0 2.161 -4.396 -0.849 0.00 0.00 H+0 HETATM 219 H UNK 0 2.419 -2.284 1.374 0.00 0.00 H+0 HETATM 220 H UNK 0 3.781 -3.309 0.830 0.00 0.00 H+0 HETATM 221 H UNK 0 3.486 -2.414 -1.481 0.00 0.00 H+0 HETATM 222 H UNK 0 3.984 -1.223 -0.260 0.00 0.00 H+0 HETATM 223 H UNK 0 1.947 -0.818 -2.106 0.00 0.00 H+0 HETATM 224 H UNK 0 0.986 -1.497 -0.703 0.00 0.00 H+0 HETATM 225 H UNK 0 2.027 -0.016 -0.545 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 100 101 CONECT 3 2 4 102 103 CONECT 4 3 5 104 105 CONECT 5 4 6 106 107 CONECT 6 5 7 108 109 CONECT 7 6 8 110 111 CONECT 8 7 9 112 113 CONECT 9 8 10 114 115 CONECT 10 9 11 116 117 CONECT 11 10 12 118 119 CONECT 12 11 13 120 121 CONECT 13 12 14 122 123 CONECT 14 13 15 124 125 CONECT 15 14 16 126 127 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 128 129 CONECT 20 19 21 79 130 CONECT 21 20 22 131 132 CONECT 22 21 23 CONECT 23 22 24 133 134 CONECT 24 23 25 41 135 CONECT 25 24 26 136 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 137 138 CONECT 29 28 30 139 140 CONECT 30 29 31 141 142 CONECT 31 30 32 143 144 CONECT 32 31 33 145 146 CONECT 33 32 34 147 148 CONECT 34 33 35 149 150 CONECT 35 34 36 151 152 CONECT 36 35 37 153 154 CONECT 37 36 38 155 156 CONECT 38 37 39 157 158 CONECT 39 38 40 159 160 CONECT 40 39 161 162 163 CONECT 41 24 42 43 CONECT 42 41 CONECT 43 41 44 164 CONECT 44 43 45 165 166 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 167 CONECT 48 47 49 168 169 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 170 CONECT 52 51 53 171 172 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 173 CONECT 56 55 57 62 174 CONECT 57 56 58 175 176 CONECT 58 57 59 177 178 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 179 CONECT 62 56 63 64 CONECT 63 62 CONECT 64 62 65 180 CONECT 65 64 66 76 181 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 182 CONECT 69 68 70 73 183 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 184 CONECT 73 69 74 75 185 CONECT 74 73 186 187 188 CONECT 75 73 189 CONECT 76 65 77 78 190 CONECT 77 76 191 192 193 CONECT 78 76 194 CONECT 79 20 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 195 196 CONECT 83 82 84 197 198 CONECT 84 83 85 199 200 CONECT 85 84 86 201 202 CONECT 86 85 87 203 204 CONECT 87 86 88 205 206 CONECT 88 87 89 207 208 CONECT 89 88 90 209 210 CONECT 90 89 91 211 212 CONECT 91 90 92 213 214 CONECT 92 91 93 215 216 CONECT 93 92 94 217 218 CONECT 94 93 95 219 220 CONECT 95 94 96 221 222 CONECT 96 95 223 224 225 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 2 CONECT 101 2 CONECT 102 3 CONECT 103 3 CONECT 104 4 CONECT 105 4 CONECT 106 5 CONECT 107 5 CONECT 108 6 CONECT 109 6 CONECT 110 7 CONECT 111 7 CONECT 112 8 CONECT 113 8 CONECT 114 9 CONECT 115 9 CONECT 116 10 CONECT 117 10 CONECT 118 11 CONECT 119 11 CONECT 120 12 CONECT 121 12 CONECT 122 13 CONECT 123 13 CONECT 124 14 CONECT 125 14 CONECT 126 15 CONECT 127 15 CONECT 128 19 CONECT 129 19 CONECT 130 20 CONECT 131 21 CONECT 132 21 CONECT 133 23 CONECT 134 23 CONECT 135 24 CONECT 136 25 CONECT 137 28 CONECT 138 28 CONECT 139 29 CONECT 140 29 CONECT 141 30 CONECT 142 30 CONECT 143 31 CONECT 144 31 CONECT 145 32 CONECT 146 32 CONECT 147 33 CONECT 148 33 CONECT 149 34 CONECT 150 34 CONECT 151 35 CONECT 152 35 CONECT 153 36 CONECT 154 36 CONECT 155 37 CONECT 156 37 CONECT 157 38 CONECT 158 38 CONECT 159 39 CONECT 160 39 CONECT 161 40 CONECT 162 40 CONECT 163 40 CONECT 164 43 CONECT 165 44 CONECT 166 44 CONECT 167 47 CONECT 168 48 CONECT 169 48 CONECT 170 51 CONECT 171 52 CONECT 172 52 CONECT 173 55 CONECT 174 56 CONECT 175 57 CONECT 176 57 CONECT 177 58 CONECT 178 58 CONECT 179 61 CONECT 180 64 CONECT 181 65 CONECT 182 68 CONECT 183 69 CONECT 184 72 CONECT 185 73 CONECT 186 74 CONECT 187 74 CONECT 188 74 CONECT 189 75 CONECT 190 76 CONECT 191 77 CONECT 192 77 CONECT 193 77 CONECT 194 78 CONECT 195 82 CONECT 196 82 CONECT 197 83 CONECT 198 83 CONECT 199 84 CONECT 200 84 CONECT 201 85 CONECT 202 85 CONECT 203 86 CONECT 204 86 CONECT 205 87 CONECT 206 87 CONECT 207 88 CONECT 208 88 CONECT 209 89 CONECT 210 89 CONECT 211 90 CONECT 212 90 CONECT 213 91 CONECT 214 91 CONECT 215 92 CONECT 216 92 CONECT 217 93 CONECT 218 93 CONECT 219 94 CONECT 220 94 CONECT 221 95 CONECT 222 95 CONECT 223 96 CONECT 224 96 CONECT 225 96 MASTER 0 0 0 0 0 0 0 0 225 0 448 0 END SMILES for NP0022252 (TAN-1511 A)[H]OC(=O)C([H])([H])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])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])SC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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])(O[H])C([H])([H])[H] INCHI for NP0022252 (TAN-1511 A)InChI=1S/C71H129N7O17S/c1-6-9-12-15-18-21-24-26-29-32-35-38-41-44-64(87)95-56(48-65(88)94-47-42-39-36-33-30-27-25-22-19-16-13-10-7-2)52-96-53-58(76-59(81)43-40-37-34-31-28-23-20-17-14-11-8-3)68(89)74-50-61(83)72-49-60(82)73-51-62(84)75-57(45-46-63(85)86)69(90)77-66(54(4)79)70(91)78-67(55(5)80)71(92)93/h54-58,66-67,79-80H,6-53H2,1-5H3,(H,72,83)(H,73,82)(H,74,89)(H,75,84)(H,76,81)(H,77,90)(H,78,91)(H,85,86)(H,92,93)/t54-,55-,56-,57+,58+,66+,67+/m1/s1 3D Structure for NP0022252 (TAN-1511 A) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C71H129N7O17S | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1384.9100 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1383.91657 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1S,2R)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[2-(2-{2-[(2R)-3-{[(2R)-2-(hexadecanoyloxy)-4-oxo-4-(pentadecyloxy)butyl]sulfanyl}-2-tetradecanamidopropanamido]acetamido}acetamido)acetamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1S,2R)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[2-(2-{2-[(2R)-3-{[(2R)-2-(hexadecanoyloxy)-4-oxo-4-(pentadecyloxy)butyl]sulfanyl}-2-tetradecanamidopropanamido]acetamido}acetamido)acetamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCOC(=O)C[C@H](CSC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)OC(=O)CCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H129N7O17S/c1-6-9-12-15-18-21-24-26-29-32-35-38-41-44-64(87)95-56(48-65(88)94-47-42-39-36-33-30-27-25-22-19-16-13-10-7-2)52-96-53-58(76-59(81)43-40-37-34-31-28-23-20-17-14-11-8-3)68(89)74-50-61(83)72-49-60(82)73-51-62(84)75-57(45-46-63(85)86)69(90)77-66(54(4)79)70(91)78-67(55(5)80)71(92)93/h54-58,66-67,79-80H,6-53H2,1-5H3,(H,72,83)(H,73,82)(H,74,89)(H,75,84)(H,76,81)(H,77,90)(H,78,91)(H,85,86)(H,92,93)/t54-,55-,56-,57+,58+,66+,67+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IMGZDAXWAATOFI-ORSGAKGBSA-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 peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic acyclic 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 | NPA013341 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437858 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586793 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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