Showing NP-Card for Totopensamide C (NP0017081)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:53:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017081 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Totopensamide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Totopensamide C is found in Streptomyces and Streptomyces pactum. Based on a literature review very few articles have been published on Totopensamide C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017081 (Totopensamide C)
Mrv1652307042107243D
167169 0 0 0 0 999 V2000
-11.3771 6.0094 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9358 1.4051 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
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81167 1 0 0 0 0
M END
3D MOL for NP0017081 (Totopensamide C)
RDKit 3D
167169 0 0 0 0 0 0 0 0999 V2000
-11.3771 6.0094 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9879 4.5308 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6265 3.7997 -1.1395 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1138 3.8731 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1418 2.3274 -1.1112 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7352 2.2977 -1.3056 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6129 2.6366 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7987 3.4808 -1.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0928 2.2604 0.7472 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9358 1.4051 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5315 0.2567 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3386 -0.5786 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5232 3.0854 3.6902 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7569 1.6910 0.4936 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4945 -0.0953 1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.1613 2.4427 -0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.9915 3.5506 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7255 1.3227 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.7232 1.6511 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8894 0.3245 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.4531 4.5258 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.2870 3.8971 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
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81167 1 0
M END
3D SDF for NP0017081 (Totopensamide C)
Mrv1652307042107243D
167169 0 0 0 0 999 V2000
-11.3771 6.0094 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0055 0.6563 1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.9915 3.5506 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9358 -1.2235 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9622 0.9360 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8545 -0.2788 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6299 1.2373 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7255 1.3227 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9234 2.1564 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6649 -1.0803 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3172 0.4159 3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7232 1.6511 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8894 0.3245 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8320 -1.0767 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1192 -0.1796 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5814 2.2746 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9921 4.1541 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4531 4.5258 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8161 3.2698 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2184 2.4568 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9101 3.0660 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7458 4.3880 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2870 3.8971 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1658 0.1747 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4092 0.2335 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5168 0.6173 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8449 -1.7317 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7997 -2.8580 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6957 -2.0669 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7616 -3.5049 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3651 -1.8849 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5302 -3.2207 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -1.7262 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 -1.9948 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4975 -3.0774 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2075 0.5138 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5628 0.5414 -4.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3309 -1.5325 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3570 0.5230 -4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 2 0 0 0 0
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49 50 1 0 0 0 0
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51 53 1 0 0 0 0
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53 55 1 0 0 0 0
55 56 1 0 0 0 0
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60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
55 69 1 0 0 0 0
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36 72 1 0 0 0 0
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72 74 1 0 0 0 0
27 75 1 0 0 0 0
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81 82 1 0 0 0 0
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82 5 1 0 0 0 0
22 10 1 0 0 0 0
67 57 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
3 89 1 6 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 1 0 0 0
6 94 1 0 0 0 0
9 95 1 1 0 0 0
11 96 1 0 0 0 0
17 97 1 0 0 0 0
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19100 1 0 0 0 0
21101 1 0 0 0 0
24102 1 0 0 0 0
27103 1 1 0 0 0
28104 1 0 0 0 0
31105 1 6 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 0 0 0 0
36110 1 1 0 0 0
37111 1 0 0 0 0
40112 1 0 0 0 0
40113 1 0 0 0 0
43114 1 1 0 0 0
44115 1 0 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 6 0 0 0
47121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 6 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 1 0 0 0
52131 1 0 0 0 0
53132 1 1 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
55136 1 6 0 0 0
57137 1 6 0 0 0
59138 1 1 0 0 0
60139 1 0 0 0 0
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61141 1 0 0 0 0
62142 1 6 0 0 0
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70153 1 0 0 0 0
71154 1 0 0 0 0
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76162 1 0 0 0 0
76163 1 0 0 0 0
77164 1 0 0 0 0
80165 1 0 0 0 0
80166 1 0 0 0 0
81167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017081
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(Cl)C(=C([H])C(O[S](=O)(=O)O[H])=C1C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H84ClN7O22S/c1-13-21(3)37-48(72)54-18-35(66)55-26(8)38(49(73)60-40(51(75)58-37)30-16-32(82-83(76,77)78)24(6)42(68)36(30)53)59-47(71)27(9)56-50(74)39(28(10)62)57-34(65)17-31(64)22(4)14-20(2)15-23(5)41(67)25(7)45(29(11)63)81-52-44(70)43(69)46(79-12)33(19-61)80-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,67-70H,13-15,17-19H2,1-12H3,(H,54,72)(H,55,66)(H,56,74)(H,57,65)(H,58,75)(H,59,71)(H,60,73)(H,76,77,78)/t20-,21-,22-,23+,25-,26+,27-,28+,29-,33+,37-,38+,39+,40+,41-,43+,44+,45+,46+,52+/m0/s1
> <INCHI_KEY>
SLDMXMFVHHHMOO-WMEDMEPBSA-N
> <FORMULA>
C52H84ClN7O22S
> <MOLECULAR_WEIGHT>
1226.78
> <EXACT_MASS>
1225.5078662
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
123.61222270796642
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{5-[(2R,5S,11R,12R)-5-[(2S)-butan-2-yl]-12-[(2S)-2-[(2R,3R)-2-[(4S,6R,8R,9S,10S,11R,12S)-11-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamido]-3-hydroxybutanamido]propanamido]-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-2-yl]-4-chloro-3-hydroxy-2-methylphenyl}oxidanesulfonic acid
> <ALOGPS_LOGP>
0.91
> <JCHEM_LOGP>
-1.5753888220000014
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.756194601377983
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.355044042014499
> <JCHEM_PKA_STRONGEST_BASIC>
-6.788098603052082
> <JCHEM_POLAR_SURFACE_AREA>
453.6700000000001
> <JCHEM_REFRACTIVITY>
290.8166000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.56e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{5-[(2R,5S,11R,12R)-5-[(2S)-butan-2-yl]-12-[(2S)-2-[(2R,3R)-2-[(4S,6R,8R,9S,10S,11R,12S)-11-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamido]-3-hydroxybutanamido]propanamido]-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-2-yl]-4-chloro-3-hydroxy-2-methylphenyl}oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017081 (Totopensamide C)
RDKit 3D
167169 0 0 0 0 0 0 0 0999 V2000
-11.3771 6.0094 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9879 4.5308 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6265 3.7997 -1.1395 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1138 3.8731 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1418 2.3274 -1.1112 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7352 2.2977 -1.3056 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6129 2.6366 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7987 3.4808 -1.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0928 2.2604 0.7472 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9358 1.4051 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5315 0.2567 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3386 -0.5786 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8691 -1.6805 1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1593 -3.1886 1.0935 S 0 0 2 0 0 6 0 0 0 0 0 0
-9.5509 -3.5755 2.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1080 -3.2941 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3561 -4.3105 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5726 -0.2675 3.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4619 -1.1863 3.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0167 0.8469 3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2585 1.1459 5.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2032 1.6649 2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5232 3.0854 3.6902 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7569 1.6910 0.4936 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3863 0.3949 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4945 -0.0953 1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7164 -0.5930 -0.8299 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6030 -1.4716 -1.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1255 -2.5752 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5348 -2.9985 0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 -3.2565 -1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6390 -4.5448 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 -2.4283 -1.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -1.6117 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -1.2987 -2.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 -0.9417 0.1918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0067 -0.3292 -0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 0.2435 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 0.2923 1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 0.8283 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 0.0324 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 0.6563 1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 -1.3804 0.6971 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8659 -1.6438 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 -2.2709 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6025 -1.9053 -0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6330 -3.1112 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3972 -0.8036 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4761 -0.2363 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9303 0.4013 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3098 0.6406 0.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2314 1.3232 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1565 -0.3264 1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8530 0.6169 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3184 -0.8527 0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2812 -0.0071 0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6483 0.3191 -1.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6351 1.7261 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1613 2.4427 -0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0746 3.9073 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7950 4.1454 -1.9441 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6141 2.0831 -0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9525 2.6408 1.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9915 3.5506 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7702 0.5805 -0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0871 0.2182 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1802 0.0183 -1.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4519 -1.2912 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7145 -2.2539 0.7468 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6855 -2.3888 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2516 -2.9234 -0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8907 -2.1230 1.1226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0334 -2.5476 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -3.0897 0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1958 -0.1200 -2.1505 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0840 -0.0356 -3.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1001 -1.1154 -2.6966 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3726 -0.9569 -3.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5522 -1.0511 -4.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6461 -0.6749 -2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2838 0.5190 -2.9722 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7946 1.6083 -2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9246 2.0419 -2.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4635 6.4034 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5706 6.5528 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2894 6.1058 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3638 4.0847 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9056 4.4663 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2377 4.2328 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5516 4.1920 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4328 4.7096 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6206 2.9911 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4910 1.9557 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4942 1.8979 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9374 3.2169 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3310 0.0370 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3873 -4.2883 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9963 -1.3616 4.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6407 -2.1309 3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4654 -0.7232 4.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8393 0.5543 5.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 2.4111 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4481 -1.3012 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 -1.2094 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3579 -3.5642 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 -4.7451 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 -5.3950 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 -4.4428 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 -2.4667 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 -0.3350 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2765 -0.2715 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 1.8614 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 0.7785 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -1.8429 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 -2.5139 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 -1.9859 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -0.7893 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 -3.3098 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9145 -2.2323 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 -1.8008 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 -3.9448 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9560 -3.3611 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5075 -2.8060 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017081 (Totopensamide C)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 -11.377 6.009 -0.006 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.988 4.531 -0.007 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.627 3.800 -1.139 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.114 3.873 -1.032 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.142 2.327 -1.111 0.00 0.00 C+0 HETATM 6 N UNK 0 -9.735 2.298 -1.306 0.00 0.00 N+0 HETATM 7 C UNK 0 -8.613 2.637 -0.580 0.00 0.00 C+0 HETATM 8 O UNK 0 -7.799 3.481 -1.169 0.00 0.00 O+0 HETATM 9 C UNK 0 -8.093 2.260 0.747 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.936 1.405 1.569 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.531 0.257 1.065 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.339 -0.579 1.807 0.00 0.00 C+0 HETATM 13 O UNK 0 -10.869 -1.681 1.180 0.00 0.00 O+0 HETATM 14 S UNK 0 -10.159 -3.189 1.093 0.00 0.00 S+0 HETATM 15 O UNK 0 -9.551 -3.575 2.403 0.00 0.00 O+0 HETATM 16 O UNK 0 -9.108 -3.294 0.027 0.00 0.00 O+0 HETATM 17 O UNK 0 -11.356 -4.311 0.647 0.00 0.00 O+0 HETATM 18 C UNK 0 -10.573 -0.268 3.129 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.462 -1.186 3.934 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.017 0.847 3.684 0.00 0.00 C+0 HETATM 21 O UNK 0 -10.258 1.146 5.015 0.00 0.00 O+0 HETATM 22 C UNK 0 -9.203 1.665 2.888 0.00 0.00 C+0 HETATM 23 Cl UNK 0 -8.523 3.085 3.690 0.00 0.00 Cl+0 HETATM 24 N UNK 0 -6.757 1.691 0.494 0.00 0.00 N+0 HETATM 25 C UNK 0 -6.386 0.395 0.193 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.495 -0.095 1.067 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.716 -0.593 -0.830 0.00 0.00 C+0 HETATM 28 N UNK 0 -5.603 -1.472 -1.137 0.00 0.00 N+0 HETATM 29 C UNK 0 -5.125 -2.575 -0.432 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.535 -2.999 0.610 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.940 -3.256 -1.151 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.639 -4.545 -0.367 0.00 0.00 C+0 HETATM 33 N UNK 0 -2.851 -2.428 -1.116 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.775 -1.612 -1.091 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.073 -1.299 -2.088 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.246 -0.942 0.192 0.00 0.00 C+0 HETATM 37 N UNK 0 -0.007 -0.329 -0.171 0.00 0.00 N+0 HETATM 38 C UNK 0 0.913 0.244 0.709 0.00 0.00 C+0 HETATM 39 O UNK 0 0.765 0.292 1.931 0.00 0.00 O+0 HETATM 40 C UNK 0 2.211 0.828 0.184 0.00 0.00 C+0 HETATM 41 C UNK 0 3.298 0.032 0.952 0.00 0.00 C+0 HETATM 42 O UNK 0 4.005 0.656 1.677 0.00 0.00 O+0 HETATM 43 C UNK 0 3.302 -1.380 0.697 0.00 0.00 C+0 HETATM 44 C UNK 0 2.866 -1.644 -0.808 0.00 0.00 C+0 HETATM 45 C UNK 0 4.496 -2.271 0.783 0.00 0.00 C+0 HETATM 46 C UNK 0 5.603 -1.905 -0.204 0.00 0.00 C+0 HETATM 47 C UNK 0 6.633 -3.111 -0.113 0.00 0.00 C+0 HETATM 48 C UNK 0 6.397 -0.804 0.414 0.00 0.00 C+0 HETATM 49 C UNK 0 7.476 -0.236 -0.519 0.00 0.00 C+0 HETATM 50 C UNK 0 6.930 0.401 -1.728 0.00 0.00 C+0 HETATM 51 C UNK 0 8.310 0.641 0.390 0.00 0.00 C+0 HETATM 52 O UNK 0 9.231 1.323 -0.388 0.00 0.00 O+0 HETATM 53 C UNK 0 9.156 -0.326 1.229 0.00 0.00 C+0 HETATM 54 C UNK 0 9.853 0.617 2.278 0.00 0.00 C+0 HETATM 55 C UNK 0 10.318 -0.853 0.379 0.00 0.00 C+0 HETATM 56 O UNK 0 11.281 -0.007 0.046 0.00 0.00 O+0 HETATM 57 C UNK 0 11.648 0.319 -1.197 0.00 0.00 C+0 HETATM 58 O UNK 0 11.635 1.726 -1.489 0.00 0.00 O+0 HETATM 59 C UNK 0 12.161 2.443 -0.429 0.00 0.00 C+0 HETATM 60 C UNK 0 12.075 3.907 -0.779 0.00 0.00 C+0 HETATM 61 O UNK 0 12.795 4.145 -1.944 0.00 0.00 O+0 HETATM 62 C UNK 0 13.614 2.083 -0.154 0.00 0.00 C+0 HETATM 63 O UNK 0 13.953 2.641 1.083 0.00 0.00 O+0 HETATM 64 C UNK 0 14.992 3.551 1.001 0.00 0.00 C+0 HETATM 65 C UNK 0 13.770 0.581 -0.063 0.00 0.00 C+0 HETATM 66 O UNK 0 15.087 0.218 0.035 0.00 0.00 O+0 HETATM 67 C UNK 0 13.180 0.018 -1.350 0.00 0.00 C+0 HETATM 68 O UNK 0 13.452 -1.291 -1.522 0.00 0.00 O+0 HETATM 69 C UNK 0 10.714 -2.254 0.747 0.00 0.00 C+0 HETATM 70 C UNK 0 11.685 -2.389 1.873 0.00 0.00 C+0 HETATM 71 O UNK 0 11.252 -2.923 -0.377 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.891 -2.123 1.123 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.033 -2.548 1.962 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.230 -3.090 0.407 0.00 0.00 O+0 HETATM 75 C UNK 0 -7.196 -0.120 -2.151 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.084 -0.036 -3.228 0.00 0.00 C+0 HETATM 77 N UNK 0 -8.100 -1.115 -2.697 0.00 0.00 N+0 HETATM 78 C UNK 0 -9.373 -0.957 -3.260 0.00 0.00 C+0 HETATM 79 O UNK 0 -9.552 -1.051 -4.481 0.00 0.00 O+0 HETATM 80 C UNK 0 -10.646 -0.675 -2.482 0.00 0.00 C+0 HETATM 81 N UNK 0 -11.284 0.519 -2.972 0.00 0.00 N+0 HETATM 82 C UNK 0 -11.795 1.608 -2.266 0.00 0.00 C+0 HETATM 83 O UNK 0 -12.925 2.042 -2.637 0.00 0.00 O+0 HETATM 84 H UNK 0 -11.463 6.403 -1.046 0.00 0.00 H+0 HETATM 85 H UNK 0 -10.571 6.553 0.521 0.00 0.00 H+0 HETATM 86 H UNK 0 -12.289 6.106 0.594 0.00 0.00 H+0 HETATM 87 H UNK 0 -11.364 4.085 0.956 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.906 4.466 0.065 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.238 4.233 -2.094 0.00 0.00 H+0 HETATM 90 H UNK 0 -13.552 4.192 -2.034 0.00 0.00 H+0 HETATM 91 H UNK 0 -13.433 4.710 -0.337 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.621 2.991 -0.642 0.00 0.00 H+0 HETATM 93 H UNK 0 -11.491 1.956 -0.152 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.494 1.898 -2.305 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.937 3.217 1.307 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.331 0.037 0.030 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.387 -4.288 -0.383 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.996 -1.362 4.928 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.641 -2.131 3.349 0.00 0.00 H+0 HETATM 100 H UNK 0 -12.465 -0.723 4.043 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.839 0.554 5.582 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.971 2.411 0.563 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.448 -1.301 -0.308 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.040 -1.209 -2.015 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.358 -3.564 -2.105 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.531 -4.745 -0.528 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.155 -5.395 -0.852 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.821 -4.443 0.681 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.774 -2.467 -2.491 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.930 -0.335 0.694 0.00 0.00 H+0 HETATM 111 H UNK 0 0.277 -0.272 -1.217 0.00 0.00 H+0 HETATM 112 H UNK 0 2.259 1.861 0.568 0.00 0.00 H+0 HETATM 113 H UNK 0 2.335 0.779 -0.850 0.00 0.00 H+0 HETATM 114 H UNK 0 2.501 -1.843 1.328 0.00 0.00 H+0 HETATM 115 H UNK 0 3.470 -2.514 -1.200 0.00 0.00 H+0 HETATM 116 H UNK 0 1.859 -1.986 -0.808 0.00 0.00 H+0 HETATM 117 H UNK 0 3.184 -0.789 -1.367 0.00 0.00 H+0 HETATM 118 H UNK 0 4.194 -3.310 0.585 0.00 0.00 H+0 HETATM 119 H UNK 0 4.915 -2.232 1.834 0.00 0.00 H+0 HETATM 120 H UNK 0 5.266 -1.801 -1.175 0.00 0.00 H+0 HETATM 121 H UNK 0 6.163 -3.945 0.418 0.00 0.00 H+0 HETATM 122 H UNK 0 6.956 -3.361 -1.137 0.00 0.00 H+0 HETATM 123 H UNK 0 7.508 -2.806 0.451 0.00 0.00 H+0 HETATM 124 H UNK 0 5.838 0.043 0.777 0.00 0.00 H+0 HETATM 125 H UNK 0 6.936 -1.224 1.298 0.00 0.00 H+0 HETATM 126 H UNK 0 8.102 -1.106 -0.864 0.00 0.00 H+0 HETATM 127 H UNK 0 5.962 0.936 -1.542 0.00 0.00 H+0 HETATM 128 H UNK 0 6.854 -0.279 -2.597 0.00 0.00 H+0 HETATM 129 H UNK 0 7.630 1.237 -2.046 0.00 0.00 H+0 HETATM 130 H UNK 0 7.726 1.323 0.993 0.00 0.00 H+0 HETATM 131 H UNK 0 8.923 2.156 -0.781 0.00 0.00 H+0 HETATM 132 H UNK 0 8.665 -1.080 1.752 0.00 0.00 H+0 HETATM 133 H UNK 0 9.317 0.416 3.208 0.00 0.00 H+0 HETATM 134 H UNK 0 9.723 1.651 1.921 0.00 0.00 H+0 HETATM 135 H UNK 0 10.889 0.325 2.369 0.00 0.00 H+0 HETATM 136 H UNK 0 9.832 -1.077 -0.695 0.00 0.00 H+0 HETATM 137 H UNK 0 11.119 -0.180 -1.999 0.00 0.00 H+0 HETATM 138 H UNK 0 11.581 2.275 0.522 0.00 0.00 H+0 HETATM 139 H UNK 0 10.992 4.154 -0.941 0.00 0.00 H+0 HETATM 140 H UNK 0 12.453 4.526 0.065 0.00 0.00 H+0 HETATM 141 H UNK 0 12.816 3.270 -2.440 0.00 0.00 H+0 HETATM 142 H UNK 0 14.218 2.457 -0.975 0.00 0.00 H+0 HETATM 143 H UNK 0 15.910 3.066 0.570 0.00 0.00 H+0 HETATM 144 H UNK 0 14.746 4.388 0.371 0.00 0.00 H+0 HETATM 145 H UNK 0 15.287 3.897 2.017 0.00 0.00 H+0 HETATM 146 H UNK 0 13.166 0.175 0.783 0.00 0.00 H+0 HETATM 147 H UNK 0 15.409 0.234 0.980 0.00 0.00 H+0 HETATM 148 H UNK 0 13.517 0.617 -2.209 0.00 0.00 H+0 HETATM 149 H UNK 0 13.845 -1.732 -0.700 0.00 0.00 H+0 HETATM 150 H UNK 0 9.800 -2.858 1.035 0.00 0.00 H+0 HETATM 151 H UNK 0 12.696 -2.067 1.532 0.00 0.00 H+0 HETATM 152 H UNK 0 11.762 -3.505 2.059 0.00 0.00 H+0 HETATM 153 H UNK 0 11.365 -1.885 2.773 0.00 0.00 H+0 HETATM 154 H UNK 0 10.530 -3.221 -0.981 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.097 -1.726 1.852 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.073 -1.995 2.955 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.985 -3.614 2.181 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.989 -2.347 1.429 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.498 -3.077 -0.542 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.579 0.872 -2.088 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.937 -1.046 -3.653 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.207 0.514 -2.909 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.563 0.541 -4.075 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.682 -2.112 -2.671 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.585 -0.770 -1.425 0.00 0.00 H+0 HETATM 166 H UNK 0 -11.331 -1.533 -2.811 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.357 0.523 -4.049 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 88 CONECT 3 2 4 5 89 CONECT 4 3 90 91 92 CONECT 5 3 6 82 93 CONECT 6 5 7 94 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 24 95 CONECT 10 9 11 22 CONECT 11 10 12 96 CONECT 12 11 13 18 CONECT 13 12 14 CONECT 14 13 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 97 CONECT 18 12 19 20 CONECT 19 18 98 99 100 CONECT 20 18 21 22 CONECT 21 20 101 CONECT 22 20 23 10 CONECT 23 22 CONECT 24 9 25 102 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 75 103 CONECT 28 27 29 104 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 105 CONECT 32 31 106 107 108 CONECT 33 31 34 109 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 72 110 CONECT 37 36 38 111 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 112 113 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 114 CONECT 44 43 115 116 117 CONECT 45 43 46 118 119 CONECT 46 45 47 48 120 CONECT 47 46 121 122 123 CONECT 48 46 49 124 125 CONECT 49 48 50 51 126 CONECT 50 49 127 128 129 CONECT 51 49 52 53 130 CONECT 52 51 131 CONECT 53 51 54 55 132 CONECT 54 53 133 134 135 CONECT 55 53 56 69 136 CONECT 56 55 57 CONECT 57 56 58 67 137 CONECT 58 57 59 CONECT 59 58 60 62 138 CONECT 60 59 61 139 140 CONECT 61 60 141 CONECT 62 59 63 65 142 CONECT 63 62 64 CONECT 64 63 143 144 145 CONECT 65 62 66 67 146 CONECT 66 65 147 CONECT 67 65 68 57 148 CONECT 68 67 149 CONECT 69 55 70 71 150 CONECT 70 69 151 152 153 CONECT 71 69 154 CONECT 72 36 73 74 155 CONECT 73 72 156 157 158 CONECT 74 72 159 CONECT 75 27 76 77 160 CONECT 76 75 161 162 163 CONECT 77 75 78 164 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 165 166 CONECT 81 80 82 167 CONECT 82 81 83 5 CONECT 83 82 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 6 CONECT 95 9 CONECT 96 11 CONECT 97 17 CONECT 98 19 CONECT 99 19 CONECT 100 19 CONECT 101 21 CONECT 102 24 CONECT 103 27 CONECT 104 28 CONECT 105 31 CONECT 106 32 CONECT 107 32 CONECT 108 32 CONECT 109 33 CONECT 110 36 CONECT 111 37 CONECT 112 40 CONECT 113 40 CONECT 114 43 CONECT 115 44 CONECT 116 44 CONECT 117 44 CONECT 118 45 CONECT 119 45 CONECT 120 46 CONECT 121 47 CONECT 122 47 CONECT 123 47 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 50 CONECT 129 50 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 54 CONECT 134 54 CONECT 135 54 CONECT 136 55 CONECT 137 57 CONECT 138 59 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 62 CONECT 143 64 CONECT 144 64 CONECT 145 64 CONECT 146 65 CONECT 147 66 CONECT 148 67 CONECT 149 68 CONECT 150 69 CONECT 151 70 CONECT 152 70 CONECT 153 70 CONECT 154 71 CONECT 155 72 CONECT 156 73 CONECT 157 73 CONECT 158 73 CONECT 159 74 CONECT 160 75 CONECT 161 76 CONECT 162 76 CONECT 163 76 CONECT 164 77 CONECT 165 80 CONECT 166 80 CONECT 167 81 MASTER 0 0 0 0 0 0 0 0 167 0 338 0 END SMILES for NP0017081 (Totopensamide C)[H]OC1=C(Cl)C(=C([H])C(O[S](=O)(=O)O[H])=C1C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0017081 (Totopensamide C)InChI=1S/C52H84ClN7O22S/c1-13-21(3)37-48(72)54-18-35(66)55-26(8)38(49(73)60-40(51(75)58-37)30-16-32(82-83(76,77)78)24(6)42(68)36(30)53)59-47(71)27(9)56-50(74)39(28(10)62)57-34(65)17-31(64)22(4)14-20(2)15-23(5)41(67)25(7)45(29(11)63)81-52-44(70)43(69)46(79-12)33(19-61)80-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,67-70H,13-15,17-19H2,1-12H3,(H,54,72)(H,55,66)(H,56,74)(H,57,65)(H,58,75)(H,59,71)(H,60,73)(H,76,77,78)/t20-,21-,22-,23+,25-,26+,27-,28+,29-,33+,37-,38+,39+,40+,41-,43+,44+,45+,46+,52+/m0/s1 3D Structure for NP0017081 (Totopensamide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H84ClN7O22S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1226.7800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1225.50787 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {5-[(2R,5S,11R,12R)-5-[(2S)-butan-2-yl]-12-[(2S)-2-[(2R,3R)-2-[(4S,6R,8R,9S,10S,11R,12S)-11-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamido]-3-hydroxybutanamido]propanamido]-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-2-yl]-4-chloro-3-hydroxy-2-methylphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {5-[(2R,5S,11R,12R)-5-[(2S)-butan-2-yl]-12-[(2S)-2-[(2R,3R)-2-[(4S,6R,8R,9S,10S,11R,12S)-11-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamido]-3-hydroxybutanamido]propanamido]-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-2-yl]-4-chloro-3-hydroxy-2-methylphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(=O)C(C)CC(C)CC(C)C(O)C(C)C(OC2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)C(C)O)[C@@H](C)O)[C@@H](C)NC(=O)CNC1=O)C1=CC(OS(O)(=O)=O)=C(C)C(O)=C1Cl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H84ClN7O22S/c1-13-21(3)37-48(72)54-18-35(66)55-26(8)38(49(73)60-40(51(75)58-37)30-16-32(82-83(76,77)78)24(6)42(68)36(30)53)59-47(71)27(9)56-50(74)39(28(10)62)57-34(65)17-31(64)22(4)14-20(2)15-23(5)41(67)25(7)45(29(11)63)81-52-44(70)43(69)46(79-12)33(19-61)80-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,67-70H,13-15,17-19H2,1-12H3,(H,54,72)(H,55,66)(H,56,74)(H,57,65)(H,58,75)(H,59,71)(H,60,73)(H,76,77,78)/t20?,21-,22?,23?,25?,26+,27-,28+,29?,33+,37-,38+,39+,40+,41?,43+,44+,45?,46+,52?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SLDMXMFVHHHMOO-WMEDMEPBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028355 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684512 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
