Showing NP-Card for FR227673 (NP0006380)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:24:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006380 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | FR227673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | FR227673 is found in Chalara sp. FR227673 was first documented in 2006 (PMID: 16724456). Based on a literature review very few articles have been published on FR227673. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006380 (FR227673)
Mrv1652307012119053D
169172 0 0 0 0 999 V2000
15.7478 -2.2044 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3310 -1.5184 -0.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0095 -0.0432 -0.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5964 0.6219 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4964 0.1000 -0.1751 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0908 1.5522 -0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7207 2.3200 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5640 1.6090 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9358 0.8324 -1.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3971 0.9914 -1.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9794 0.4749 0.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5445 0.3838 0.5696 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7237 1.6081 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5192 2.1353 -0.8926 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8939 1.2571 -1.9142 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5127 0.8259 -1.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9948 0.0448 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5465 -0.3019 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 0.0128 -2.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -0.9371 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -1.2303 -0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1351 -2.6947 -0.0774 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0008 -3.1859 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0
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15.8947 0.7584 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1292 -0.3709 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.2945 2.0241 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5290 2.9378 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9641 3.0066 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0930 1.6238 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1985 2.6415 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3187 1.1080 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2066 1.1866 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2793 2.1391 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3948 1.2179 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4374 -0.0917 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8570 1.5035 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3802 2.6309 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7966 3.0821 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0731 0.6661 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0006380 (FR227673)
RDKit 3D
169172 0 0 0 0 0 0 0 0999 V2000
15.7478 -2.2044 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3310 -1.5184 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0095 -0.0432 -0.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5964 0.6219 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4964 0.1000 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0908 1.5522 -0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7207 2.3200 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5640 1.6090 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9358 0.8324 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3971 0.9914 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9794 0.4749 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5445 0.3838 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7237 1.6081 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5192 2.1353 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8939 1.2571 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 0.8259 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9948 0.0448 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 -0.3019 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 0.0128 -2.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -0.9371 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -1.2303 -0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1351 -2.6947 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0006380 (FR227673)
Mrv1652307012119053D
169172 0 0 0 0 999 V2000
15.7478 -2.2044 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3310 -1.5184 -0.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0095 -0.0432 -0.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5964 0.6219 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4964 0.1000 -0.1751 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0908 1.5522 -0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7207 2.3200 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5640 1.6090 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9358 0.8324 -1.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3971 0.9914 -1.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9794 0.4749 0.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5445 0.3838 0.5696 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7237 1.6081 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5192 2.1353 -0.8926 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8939 1.2571 -1.9142 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5127 0.8259 -1.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9948 0.0448 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5465 -0.3019 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.0930 1.6238 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1985 2.6415 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0631 -3.1770 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 -3.5294 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3730 -6.1003 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0865 -3.8108 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -5.7553 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.3359 4.8747 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8470 0.7286 2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2426 2.9331 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1681 4.0924 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2054 -0.1081 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
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56 57 2 0 0 0 0
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49 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
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77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
77 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 21 1 0 0 0 0
36 30 1 0 0 0 0
65 54 1 0 0 0 0
74 69 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 1 0 0 0
4 90 1 0 0 0 0
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4 92 1 0 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
6 95 1 6 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
7 98 1 0 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
9101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
11105 1 0 0 0 0
11106 1 0 0 0 0
12107 1 0 0 0 0
12108 1 0 0 0 0
13109 1 0 0 0 0
13110 1 0 0 0 0
14111 1 0 0 0 0
14112 1 0 0 0 0
15113 1 0 0 0 0
15114 1 0 0 0 0
16115 1 0 0 0 0
16116 1 0 0 0 0
17117 1 0 0 0 0
17118 1 0 0 0 0
20119 1 0 0 0 0
21120 1 6 0 0 0
22121 1 0 0 0 0
22122 1 0 0 0 0
23123 1 1 0 0 0
24124 1 0 0 0 0
25125 1 6 0 0 0
26126 1 0 0 0 0
27127 1 0 0 0 0
30128 1 6 0 0 0
31129 1 1 0 0 0
32130 1 0 0 0 0
33131 1 1 0 0 0
34132 1 0 0 0 0
34133 1 0 0 0 0
34134 1 0 0 0 0
35135 1 0 0 0 0
35136 1 0 0 0 0
39137 1 6 0 0 0
40138 1 6 0 0 0
41139 1 0 0 0 0
42140 1 0 0 0 0
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55150 1 0 0 0 0
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58152 1 0 0 0 0
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69156 1 1 0 0 0
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71159 1 1 0 0 0
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73161 1 0 0 0 0
73162 1 0 0 0 0
77163 1 6 0 0 0
78164 1 6 0 0 0
79165 1 0 0 0 0
79166 1 0 0 0 0
79167 1 0 0 0 0
80168 1 0 0 0 0
81169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006380
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([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])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86N8O21S/c1-6-26(2)19-27(3)15-13-11-9-7-8-10-12-14-16-39(68)55-32-22-36(66)49(74)59-51(76)43-44(69)28(4)24-61(43)53(78)41(35(65)23-38(54)67)57-50(75)42(46(71)45(70)30-17-18-34(64)37(20-30)82-83(79,80)81)58-48(73)33-21-31(63)25-60(33)52(77)40(29(5)62)56-47(32)72/h17-18,20,26-29,31-33,35-36,40-46,49,62-66,69-71,74H,6-16,19,21-25H2,1-5H3,(H2,54,67)(H,55,68)(H,56,72)(H,57,75)(H,58,73)(H,59,76)(H,79,80,81)/t26-,27-,28+,29+,31+,32+,33-,35+,36-,40+,41-,42-,43+,44-,45-,46-,49-/m1/s1
> <INCHI_KEY>
XEIJPGKRYOZUGB-UHFFFAOYSA-N
> <FORMULA>
C53H86N8O21S
> <MOLECULAR_WEIGHT>
1203.37
> <EXACT_MASS>
1202.562822995
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
124.73321008951373
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{5-[(1R,2R)-2-[(3R,6R,9R,11S,15S,18S,20R,21R,24S,25R,26S)-3-(2-carbamoyl-1-hydroxyethyl)-18-[(12R,14R)-12,14-dimethylhexadecanamido]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <ALOGPS_LOGP>
0.95
> <JCHEM_LOGP>
-4.714300063557313
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.055328422243615
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1882573052646093
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7756864493927678
> <JCHEM_POLAR_SURFACE_AREA>
474.88
> <JCHEM_REFRACTIVITY>
289.7799000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.36e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{5-[(1R,2R)-2-[(3R,6R,9R,11S,15S,18S,20R,21R,24S,25R,26S)-3-(2-carbamoyl-1-hydroxyethyl)-18-[(12R,14R)-12,14-dimethylhexadecanamido]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006380 (FR227673)
RDKit 3D
169172 0 0 0 0 0 0 0 0999 V2000
15.7478 -2.2044 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3310 -1.5184 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0095 -0.0432 -0.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5964 0.6219 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4964 0.1000 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0908 1.5522 -0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7207 2.3200 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5640 1.6090 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9358 0.8324 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3971 0.9914 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9794 0.4749 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5445 0.3838 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7237 1.6081 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5192 2.1353 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8939 1.2571 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 0.8259 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9948 0.0448 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 -0.3019 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 0.0128 -2.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -0.9371 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -1.2303 -0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1351 -2.6947 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -3.1859 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8578 -2.1344 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7905 -4.3205 0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7275 -5.4100 0.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 -3.9505 -0.2982 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 -3.9647 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 -4.6804 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7298 -3.2873 1.6173 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1399 -3.9609 2.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5600 -5.2825 2.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 -3.1963 3.8988 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5753 -1.7500 3.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3255 -3.4192 3.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1640 -3.2698 1.8603 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1867 -3.1469 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1583 -3.9684 0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 -2.1330 -0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5604 -2.3738 -0.9472 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7176 -2.0402 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5505 -2.2045 -2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9060 -2.4840 -2.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1681 -2.4218 -4.3396 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8319 -2.7814 -2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 -0.8286 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6842 0.4161 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2189 0.9378 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8226 1.2928 -0.9709 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1349 2.1175 -0.7839 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2914 2.8975 -1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3403 1.2609 -0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4692 0.4521 -1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5232 2.1742 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9488 2.8107 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0480 3.6523 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7389 3.8651 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8374 4.7238 -0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3200 3.2351 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0209 3.4543 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3255 2.4048 2.1222 S 0 0 1 0 0 6 0 0 0 0 0 0
-15.3084 3.0115 3.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0479 2.1387 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7415 0.9306 2.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2189 2.3980 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8321 2.2961 -1.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5925 2.6861 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 2.8603 -1.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 2.9663 0.4653 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2845 2.2456 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 2.6879 2.6707 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6446 3.2693 3.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 3.6345 1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 2.9218 0.5059 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 2.4186 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 3.3617 -0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 1.0706 -0.7652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9541 0.2776 -1.6678 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1515 -0.3456 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -0.8300 -2.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 0.3551 0.4291 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 -0.3627 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 -0.2842 1.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5598 -1.5230 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8248 -2.7675 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4764 -2.9912 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4239 -1.6659 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8514 -1.9682 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3921 0.4238 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4597 0.0317 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0162 1.6133 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8947 0.7584 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1292 -0.3709 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1031 -0.3781 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2945 2.0241 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5290 2.9378 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9641 3.0066 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0930 1.6238 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1985 2.6415 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3187 1.1080 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1502 -0.2702 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2066 1.1866 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8996 0.5129 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2793 2.1391 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3948 1.2179 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5290 -0.4851 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4374 -0.0917 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0673 -0.4222 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8570 1.5035 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2999 2.4761 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3802 2.6309 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7966 3.0821 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5299 0.3076 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0484 1.6962 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 0.2173 -2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8089 1.7243 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006380 (FR227673)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 15.748 -2.204 0.968 0.00 0.00 C+0 HETATM 2 C UNK 0 16.331 -1.518 -0.232 0.00 0.00 C+0 HETATM 3 C UNK 0 16.009 -0.043 -0.261 0.00 0.00 C+0 HETATM 4 C UNK 0 16.596 0.622 -1.459 0.00 0.00 C+0 HETATM 5 C UNK 0 14.496 0.100 -0.175 0.00 0.00 C+0 HETATM 6 C UNK 0 14.091 1.552 -0.212 0.00 0.00 C+0 HETATM 7 C UNK 0 14.721 2.320 0.946 0.00 0.00 C+0 HETATM 8 C UNK 0 12.564 1.609 -0.030 0.00 0.00 C+0 HETATM 9 C UNK 0 11.936 0.832 -1.143 0.00 0.00 C+0 HETATM 10 C UNK 0 10.397 0.991 -1.016 0.00 0.00 C+0 HETATM 11 C UNK 0 9.979 0.475 0.300 0.00 0.00 C+0 HETATM 12 C UNK 0 8.544 0.384 0.570 0.00 0.00 C+0 HETATM 13 C UNK 0 7.724 1.608 0.464 0.00 0.00 C+0 HETATM 14 C UNK 0 7.519 2.135 -0.893 0.00 0.00 C+0 HETATM 15 C UNK 0 6.894 1.257 -1.914 0.00 0.00 C+0 HETATM 16 C UNK 0 5.513 0.826 -1.829 0.00 0.00 C+0 HETATM 17 C UNK 0 4.995 0.045 -0.686 0.00 0.00 C+0 HETATM 18 C UNK 0 3.547 -0.302 -0.888 0.00 0.00 C+0 HETATM 19 O UNK 0 3.034 0.013 -2.005 0.00 0.00 O+0 HETATM 20 N UNK 0 2.733 -0.937 0.060 0.00 0.00 N+0 HETATM 21 C UNK 0 1.304 -1.230 -0.240 0.00 0.00 C+0 HETATM 22 C UNK 0 1.135 -2.695 -0.077 0.00 0.00 C+0 HETATM 23 C UNK 0 0.001 -3.186 0.746 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.858 -2.134 1.003 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.791 -4.321 0.101 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.728 -5.410 0.949 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.120 -3.950 -0.298 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.326 -3.965 0.378 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.274 -4.680 -0.139 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.730 -3.287 1.617 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.140 -3.961 2.851 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.560 -5.282 2.957 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.931 -3.196 3.899 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.575 -1.750 3.966 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.325 -3.419 3.306 0.00 0.00 C+0 HETATM 36 N UNK 0 -5.164 -3.270 1.860 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.187 -3.147 0.907 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.158 -3.968 0.959 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.287 -2.133 -0.210 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.560 -2.374 -0.947 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.718 -2.040 -0.272 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.551 -2.204 -2.422 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.906 -2.484 -2.956 0.00 0.00 C+0 HETATM 44 N UNK 0 -9.168 -2.422 -4.340 0.00 0.00 N+0 HETATM 45 O UNK 0 -9.832 -2.781 -2.179 0.00 0.00 O+0 HETATM 46 N UNK 0 -6.103 -0.829 0.277 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.684 0.416 0.165 0.00 0.00 C+0 HETATM 48 O UNK 0 -7.219 0.938 1.265 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.823 1.293 -0.971 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.135 2.118 -0.784 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.291 2.898 -1.965 0.00 0.00 O+0 HETATM 52 C UNK 0 -9.340 1.261 -0.630 0.00 0.00 C+0 HETATM 53 O UNK 0 -9.469 0.452 -1.775 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.523 2.174 -0.621 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.949 2.811 -1.757 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.048 3.652 -1.726 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.739 3.865 -0.536 0.00 0.00 C+0 HETATM 58 O UNK 0 -13.837 4.724 -0.571 0.00 0.00 O+0 HETATM 59 C UNK 0 -12.320 3.235 0.594 0.00 0.00 C+0 HETATM 60 O UNK 0 -13.021 3.454 1.782 0.00 0.00 O+0 HETATM 61 S UNK 0 -14.325 2.405 2.122 0.00 0.00 S+0 HETATM 62 O UNK 0 -15.308 3.011 3.071 0.00 0.00 O+0 HETATM 63 O UNK 0 -15.048 2.139 0.819 0.00 0.00 O+0 HETATM 64 O UNK 0 -13.742 0.931 2.660 0.00 0.00 O+0 HETATM 65 C UNK 0 -11.219 2.398 0.540 0.00 0.00 C+0 HETATM 66 N UNK 0 -5.832 2.296 -1.223 0.00 0.00 N+0 HETATM 67 C UNK 0 -4.593 2.686 -0.790 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.743 2.860 -1.787 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.957 2.966 0.465 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.285 2.246 1.703 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.166 2.688 2.671 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.645 3.269 3.814 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.348 3.635 1.824 0.00 0.00 C+0 HETATM 74 N UNK 0 -2.502 2.922 0.506 0.00 0.00 N+0 HETATM 75 C UNK 0 -1.554 2.419 -0.370 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.903 3.362 -0.996 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.094 1.071 -0.765 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.954 0.278 -1.668 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.151 -0.346 -0.985 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.205 -0.830 -2.123 0.00 0.00 O+0 HETATM 81 N UNK 0 -0.653 0.355 0.429 0.00 0.00 N+0 HETATM 82 C UNK 0 0.522 -0.363 0.663 0.00 0.00 C+0 HETATM 83 O UNK 0 1.044 -0.284 1.847 0.00 0.00 O+0 HETATM 84 H UNK 0 15.560 -1.523 1.811 0.00 0.00 H+0 HETATM 85 H UNK 0 14.825 -2.768 0.710 0.00 0.00 H+0 HETATM 86 H UNK 0 16.476 -2.991 1.305 0.00 0.00 H+0 HETATM 87 H UNK 0 17.424 -1.666 -0.334 0.00 0.00 H+0 HETATM 88 H UNK 0 15.851 -1.968 -1.151 0.00 0.00 H+0 HETATM 89 H UNK 0 16.392 0.424 0.689 0.00 0.00 H+0 HETATM 90 H UNK 0 17.460 0.032 -1.834 0.00 0.00 H+0 HETATM 91 H UNK 0 17.016 1.613 -1.161 0.00 0.00 H+0 HETATM 92 H UNK 0 15.895 0.758 -2.307 0.00 0.00 H+0 HETATM 93 H UNK 0 14.129 -0.371 0.741 0.00 0.00 H+0 HETATM 94 H UNK 0 14.103 -0.378 -1.116 0.00 0.00 H+0 HETATM 95 H UNK 0 14.294 2.024 -1.193 0.00 0.00 H+0 HETATM 96 H UNK 0 15.529 2.938 0.496 0.00 0.00 H+0 HETATM 97 H UNK 0 13.964 3.007 1.346 0.00 0.00 H+0 HETATM 98 H UNK 0 15.093 1.624 1.723 0.00 0.00 H+0 HETATM 99 H UNK 0 12.198 2.642 0.013 0.00 0.00 H+0 HETATM 100 H UNK 0 12.319 1.108 0.949 0.00 0.00 H+0 HETATM 101 H UNK 0 12.150 -0.270 -0.997 0.00 0.00 H+0 HETATM 102 H UNK 0 12.207 1.187 -2.136 0.00 0.00 H+0 HETATM 103 H UNK 0 9.900 0.513 -1.838 0.00 0.00 H+0 HETATM 104 H UNK 0 10.279 2.139 -1.003 0.00 0.00 H+0 HETATM 105 H UNK 0 10.395 1.218 1.082 0.00 0.00 H+0 HETATM 106 H UNK 0 10.529 -0.485 0.561 0.00 0.00 H+0 HETATM 107 H UNK 0 8.437 -0.092 1.602 0.00 0.00 H+0 HETATM 108 H UNK 0 8.067 -0.422 -0.106 0.00 0.00 H+0 HETATM 109 H UNK 0 6.857 1.504 1.123 0.00 0.00 H+0 HETATM 110 H UNK 0 8.300 2.476 1.025 0.00 0.00 H+0 HETATM 111 H UNK 0 8.380 2.631 -1.325 0.00 0.00 H+0 HETATM 112 H UNK 0 6.797 3.082 -0.782 0.00 0.00 H+0 HETATM 113 H UNK 0 7.530 0.308 -2.004 0.00 0.00 H+0 HETATM 114 H UNK 0 7.048 1.696 -2.962 0.00 0.00 H+0 HETATM 115 H UNK 0 5.293 0.217 -2.769 0.00 0.00 H+0 HETATM 116 H UNK 0 4.809 1.724 -1.987 0.00 0.00 H+0 HETATM 117 H UNK 0 5.569 -0.876 -0.492 0.00 0.00 H+0 HETATM 118 H UNK 0 5.073 0.666 0.246 0.00 0.00 H+0 HETATM 119 H UNK 0 3.127 -1.213 0.990 0.00 0.00 H+0 HETATM 120 H UNK 0 1.238 -0.908 -1.305 0.00 0.00 H+0 HETATM 121 H UNK 0 1.029 -3.122 -1.107 0.00 0.00 H+0 HETATM 122 H UNK 0 2.063 -3.177 0.313 0.00 0.00 H+0 HETATM 123 H UNK 0 0.396 -3.529 1.730 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.064 -1.970 1.929 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.156 -4.625 -0.788 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.373 -6.100 0.626 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.163 -3.606 -1.319 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.434 -2.216 1.687 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.087 -3.811 3.001 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.176 -5.755 2.175 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.869 -3.710 4.881 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.485 -1.645 3.783 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.729 -1.421 5.022 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.131 -1.111 3.252 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.631 -4.450 3.576 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.961 -2.706 3.805 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.486 -2.401 -0.986 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.676 -3.586 -0.890 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.008 -2.684 0.415 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.099 -1.300 -2.805 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.909 -3.037 -2.909 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.939 -1.560 -4.874 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.589 -3.240 -4.815 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.233 -0.814 0.988 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.062 0.710 -1.894 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.960 2.819 0.035 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.179 3.862 -1.772 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.296 0.679 0.289 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.296 1.020 -2.545 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.466 2.692 -2.715 0.00 0.00 H+0 HETATM 151 H UNK 0 -12.407 4.171 -2.620 0.00 0.00 H+0 HETATM 152 H UNK 0 -14.336 4.875 0.301 0.00 0.00 H+0 HETATM 153 H UNK 0 -12.847 0.729 2.320 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.918 1.913 1.473 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.243 2.933 -2.054 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.168 4.092 0.744 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.213 2.713 2.154 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.333 1.168 1.690 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.535 1.784 2.881 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.080 2.986 4.568 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.351 3.821 2.137 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.941 4.589 1.710 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.114 1.208 -1.337 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.173 0.820 -2.578 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.205 -0.108 0.070 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.052 -0.008 -1.529 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.178 -1.465 -1.077 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.825 -1.518 -2.445 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.389 0.446 1.209 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 93 94 CONECT 6 5 7 8 95 CONECT 7 6 96 97 98 CONECT 8 6 9 99 100 CONECT 9 8 10 101 102 CONECT 10 9 11 103 104 CONECT 11 10 12 105 106 CONECT 12 11 13 107 108 CONECT 13 12 14 109 110 CONECT 14 13 15 111 112 CONECT 15 14 16 113 114 CONECT 16 15 17 115 116 CONECT 17 16 18 117 118 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 119 CONECT 21 20 22 82 120 CONECT 22 21 23 121 122 CONECT 23 22 24 25 123 CONECT 24 23 124 CONECT 25 23 26 27 125 CONECT 26 25 126 CONECT 27 25 28 127 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 36 128 CONECT 31 30 32 33 129 CONECT 32 31 130 CONECT 33 31 34 35 131 CONECT 34 33 132 133 134 CONECT 35 33 36 135 136 CONECT 36 35 37 30 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 46 137 CONECT 40 39 41 42 138 CONECT 41 40 139 CONECT 42 40 43 140 141 CONECT 43 42 44 45 CONECT 44 43 142 143 CONECT 45 43 CONECT 46 39 47 144 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 66 145 CONECT 50 49 51 52 146 CONECT 51 50 147 CONECT 52 50 53 54 148 CONECT 53 52 149 CONECT 54 52 55 65 CONECT 55 54 56 150 CONECT 56 55 57 151 CONECT 57 56 58 59 CONECT 58 57 152 CONECT 59 57 60 65 CONECT 60 59 61 CONECT 61 60 62 63 64 CONECT 62 61 CONECT 63 61 CONECT 64 61 153 CONECT 65 59 54 154 CONECT 66 49 67 155 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 74 156 CONECT 70 69 71 157 158 CONECT 71 70 72 73 159 CONECT 72 71 160 CONECT 73 71 74 161 162 CONECT 74 73 75 69 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 81 163 CONECT 78 77 79 80 164 CONECT 79 78 165 166 167 CONECT 80 78 168 CONECT 81 77 82 169 CONECT 82 81 83 21 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 5 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 7 CONECT 99 8 CONECT 100 8 CONECT 101 9 CONECT 102 9 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 11 CONECT 107 12 CONECT 108 12 CONECT 109 13 CONECT 110 13 CONECT 111 14 CONECT 112 14 CONECT 113 15 CONECT 114 15 CONECT 115 16 CONECT 116 16 CONECT 117 17 CONECT 118 17 CONECT 119 20 CONECT 120 21 CONECT 121 22 CONECT 122 22 CONECT 123 23 CONECT 124 24 CONECT 125 25 CONECT 126 26 CONECT 127 27 CONECT 128 30 CONECT 129 31 CONECT 130 32 CONECT 131 33 CONECT 132 34 CONECT 133 34 CONECT 134 34 CONECT 135 35 CONECT 136 35 CONECT 137 39 CONECT 138 40 CONECT 139 41 CONECT 140 42 CONECT 141 42 CONECT 142 44 CONECT 143 44 CONECT 144 46 CONECT 145 49 CONECT 146 50 CONECT 147 51 CONECT 148 52 CONECT 149 53 CONECT 150 55 CONECT 151 56 CONECT 152 58 CONECT 153 64 CONECT 154 65 CONECT 155 66 CONECT 156 69 CONECT 157 70 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 73 CONECT 162 73 CONECT 163 77 CONECT 164 78 CONECT 165 79 CONECT 166 79 CONECT 167 79 CONECT 168 80 CONECT 169 81 MASTER 0 0 0 0 0 0 0 0 169 0 344 0 END SMILES for NP0006380 (FR227673)[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([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])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0006380 (FR227673)InChI=1S/C53H86N8O21S/c1-6-26(2)19-27(3)15-13-11-9-7-8-10-12-14-16-39(68)55-32-22-36(66)49(74)59-51(76)43-44(69)28(4)24-61(43)53(78)41(35(65)23-38(54)67)57-50(75)42(46(71)45(70)30-17-18-34(64)37(20-30)82-83(79,80)81)58-48(73)33-21-31(63)25-60(33)52(77)40(29(5)62)56-47(32)72/h17-18,20,26-29,31-33,35-36,40-46,49,62-66,69-71,74H,6-16,19,21-25H2,1-5H3,(H2,54,67)(H,55,68)(H,56,72)(H,57,75)(H,58,73)(H,59,76)(H,79,80,81)/t26-,27-,28+,29+,31+,32+,33-,35+,36-,40+,41-,42-,43+,44-,45-,46-,49-/m1/s1 3D Structure for NP0006380 (FR227673) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H86N8O21S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1203.3700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1202.56282 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {5-[(1R,2R)-2-[(3R,6R,9R,11S,15S,18S,20R,21R,24S,25R,26S)-3-(2-carbamoyl-1-hydroxyethyl)-18-[(12R,14R)-12,14-dimethylhexadecanamido]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {5-[(1R,2R)-2-[(3R,6R,9R,11S,15S,18S,20R,21R,24S,25R,26S)-3-(2-carbamoyl-1-hydroxyethyl)-18-[(12R,14R)-12,14-dimethylhexadecanamido]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CC(C)CCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(NC(=O)C(NC(=O)C2CC(O)CN2C(=O)C(NC1=O)C(C)O)C(O)C(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86N8O21S/c1-6-26(2)19-27(3)15-13-11-9-7-8-10-12-14-16-39(68)55-32-22-36(66)49(74)59-51(76)43-44(69)28(4)24-61(43)53(78)41(35(65)23-38(54)67)57-50(75)42(46(71)45(70)30-17-18-34(64)37(20-30)82-83(79,80)81)58-48(73)33-21-31(63)25-60(33)52(77)40(29(5)62)56-47(32)72/h17-18,20,26-29,31-33,35-36,40-46,49,62-66,69-71,74H,6-16,19,21-25H2,1-5H3,(H2,54,67)(H,55,68)(H,56,72)(H,57,75)(H,58,73)(H,59,76)(H,79,80,81) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XEIJPGKRYOZUGB-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017769 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28283412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11693819 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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