Showing NP-Card for mirabalin (NP0033585)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:33:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033585 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | mirabalin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | mirabalin is found in Siliquariaspongia mirabilis. mirabalin was first documented in 2008 (Plaza, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033585 (mirabalin)
Mrv1652306202119333D
224225 0 0 0 0 999 V2000
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38136 1 6 0 0 0
36132 1 1 0 0 0
35130 1 0 0 0 0
35131 1 0 0 0 0
34128 1 0 0 0 0
34129 1 0 0 0 0
39137 1 0 0 0 0
41138 1 0 0 0 0
41139 1 0 0 0 0
41140 1 0 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
37135 1 0 0 0 0
32126 1 1 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
33127 1 0 0 0 0
28123 1 0 0 0 0
27122 1 6 0 0 0
26121 1 6 0 0 0
70180 1 6 0 0 0
71181 1 0 0 0 0
71182 1 0 0 0 0
71183 1 0 0 0 0
72184 1 0 0 0 0
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81195 1 6 0 0 0
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93213 1 1 0 0 0
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85202 1 0 0 0 0
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89206 1 0 0 0 0
89207 1 0 0 0 0
89208 1 0 0 0 0
91210 1 0 0 0 0
94214 1 0 0 0 0
94215 1 0 0 0 0
95216 1 1 0 0 0
97220 1 1 0 0 0
100224 1 6 0 0 0
3105 1 6 0 0 0
4106 1 0 0 0 0
5107 1 0 0 0 0
6108 1 0 0 0 0
7109 1 0 0 0 0
8110 1 0 0 0 0
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10112 1 0 0 0 0
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16116 1 0 0 0 0
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96219 1 0 0 0 0
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99222 1 0 0 0 0
99223 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
22120 1 0 0 0 0
M END
3D MOL for NP0033585 (mirabalin)
RDKit 3D
224225 0 0 0 0 0 0 0 0999 V2000
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75188 1 0
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99221 1 0
99222 1 0
99223 1 0
1102 1 0
1103 1 0
1104 1 0
22120 1 0
M END
3D SDF for NP0033585 (mirabalin)
Mrv1652306202119333D
224225 0 0 0 0 999 V2000
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34129 1 0 0 0 0
39137 1 0 0 0 0
41138 1 0 0 0 0
41139 1 0 0 0 0
41140 1 0 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
37135 1 0 0 0 0
32126 1 1 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
33127 1 0 0 0 0
28123 1 0 0 0 0
27122 1 6 0 0 0
26121 1 6 0 0 0
70180 1 6 0 0 0
71181 1 0 0 0 0
71182 1 0 0 0 0
71183 1 0 0 0 0
72184 1 0 0 0 0
73185 1 0 0 0 0
73186 1 0 0 0 0
74187 1 1 0 0 0
76189 1 0 0 0 0
76190 1 0 0 0 0
77191 1 0 0 0 0
78192 1 0 0 0 0
79193 1 1 0 0 0
81195 1 6 0 0 0
83199 1 0 0 0 0
86203 1 6 0 0 0
88205 1 6 0 0 0
90209 1 6 0 0 0
92211 1 0 0 0 0
92212 1 0 0 0 0
93213 1 1 0 0 0
75188 1 0 0 0 0
80194 1 0 0 0 0
82196 1 0 0 0 0
82197 1 0 0 0 0
82198 1 0 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
85202 1 0 0 0 0
87204 1 0 0 0 0
89206 1 0 0 0 0
89207 1 0 0 0 0
89208 1 0 0 0 0
91210 1 0 0 0 0
94214 1 0 0 0 0
94215 1 0 0 0 0
95216 1 1 0 0 0
97220 1 1 0 0 0
100224 1 6 0 0 0
3105 1 6 0 0 0
4106 1 0 0 0 0
5107 1 0 0 0 0
6108 1 0 0 0 0
7109 1 0 0 0 0
8110 1 0 0 0 0
9111 1 0 0 0 0
10112 1 0 0 0 0
11113 1 0 0 0 0
12114 1 0 0 0 0
13115 1 0 0 0 0
16116 1 0 0 0 0
17117 1 1 0 0 0
18118 1 1 0 0 0
19119 1 0 0 0 0
96217 1 0 0 0 0
96218 1 0 0 0 0
96219 1 0 0 0 0
99221 1 0 0 0 0
99222 1 0 0 0 0
99223 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
22120 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033585
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(OC([H])([H])[H])[C@@]2([H])O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C([H])=C([H])/C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC1=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H123N3O22/c1-41(2)65(88)50(12)73(94)76(14,15)34-33-60(86)77-63(66(89)42(3)4)69(92)47(9)36-45(7)67(90)43(5)31-32-53(82)39-61(87)79-62(51(13)80)58-38-52(81)27-26-28-55(83)44(6)35-46(8)68(91)49(11)56(84)40-54-37-48(10)71(99-17)72(100-54)57(98-16)29-24-22-20-18-19-21-23-25-30-59(85)78-64(75(97)101-58)70(93)74(95)96/h18-26,28-30,33-36,41-44,47-58,62-72,80-84,88-93H,27,31-32,37-40H2,1-17H3,(H,77,86)(H,78,85)(H,79,87)(H,95,96)/b19-18-,22-20-,23-21-,28-26-,29-24-,30-25-,34-33+,45-36+,46-35-/t43-,44+,47+,48+,49+,50+,51+,52-,53-,54+,55-,56-,57+,58-,62-,63-,64-,65+,66-,67-,68+,69-,70-,71+,72-/m1/s1
> <INCHI_KEY>
ALHCXBJQORVIJW-ZUHXJMONSA-N
> <FORMULA>
C76H123N3O22
> <MOLECULAR_WEIGHT>
1430.819
> <EXACT_MASS>
1429.859822613
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
224
> <JCHEM_AVERAGE_POLARIZABILITY>
155.31331252454916
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-[(1S,2S,3Z,5Z,7Z,9Z,11Z,15R,18R,20R,22Z,24R,25S,26Z,28R,29S,30R,32S,34S,35S)-20,24,28,30-tetrahydroxy-18-[(1R,2S)-2-hydroxy-1-[(3R,6R,7R,8E,10S,11R,12R,13R)-3,7,11,13-tetrahydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-6,8,10,14-tetramethylpentadec-8-enamido]propyl]-2,35-dimethoxy-25,27,29,34-tetramethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,7,9,11,22,26-heptaen-15-yl]acetic acid
> <JCHEM_LOGP>
4.321625510333332
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.134167142426476
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5623061558386437
> <JCHEM_PKA_STRONGEST_BASIC>
-3.107853235732236
> <JCHEM_POLAR_SURFACE_AREA>
418.1900000000001
> <JCHEM_REFRACTIVITY>
391.0069999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(R)-hydroxy[(1S,2S,3Z,5Z,7Z,9Z,11Z,15R,18R,20R,22Z,24R,25S,26Z,28R,29S,30R,32S,34S,35S)-20,24,28,30-tetrahydroxy-18-[(1R,2S)-2-hydroxy-1-[(3R,6R,7R,8E,10S,11R,12R,13R)-3,7,11,13-tetrahydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-6,8,10,14-tetramethylpentadec-8-enamido]propyl]-2,35-dimethoxy-25,27,29,34-tetramethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,7,9,11,22,26-heptaen-15-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033585 (mirabalin)
RDKit 3D
224225 0 0 0 0 0 0 0 0999 V2000
-0.7822 4.5932 -7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 4.1169 -6.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 3.0100 -6.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1585 3.4423 -5.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3664 4.5693 -4.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 5.7348 -4.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 6.8339 -3.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 7.1280 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1309 6.5759 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4135 5.5201 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 5.0227 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 5.4841 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 4.9083 2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 3.6220 3.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 3.0656 2.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 3.1264 3.9834 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 1.7819 4.5864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7370 1.8262 6.0976 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0736 0.7441 6.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2077 1.9191 6.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 1.3087 7.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 2.8035 5.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 0.8783 3.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3652 1.2970 3.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1364 -0.4359 3.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8444 -1.4013 3.1638 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8514 -2.2614 3.9826 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2144 -3.0931 5.0216 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 -2.6346 6.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 -1.4526 6.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0595 -3.7360 7.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 -3.2613 7.9259 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8578 -4.1255 9.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5321 -3.3371 7.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4192 -2.4226 6.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 -2.2828 5.3990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9875 -1.0783 4.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 -3.5681 4.6675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5674 -4.6483 5.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 -3.4663 3.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 -3.1119 4.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 -3.7325 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1357 -3.7293 1.7699 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5913 -5.1894 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8710 -3.0817 0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9400 -3.4040 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6355 -1.5399 0.3423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2545 -1.1523 0.6688 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2210 -1.3539 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 -2.1134 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 -0.4788 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 -0.1664 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 0.7732 -1.0412 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3886 1.2753 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 1.9987 -1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 -0.0548 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 -1.0338 -1.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6657 0.2995 -3.0082 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1615 -0.0095 -3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 -0.3577 -4.1241 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0551 0.3674 -5.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0177 -1.8822 -4.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1543 -2.2544 -5.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -2.4910 -4.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 -0.6201 1.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3587 -0.7281 2.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1299 -0.8287 0.8049 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0267 0.0207 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4553 -0.4934 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0847 -1.4501 4.4773 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1095 -2.3194 5.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7541 -0.3554 5.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7484 -2.2300 2.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 -3.3092 1.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3701 -2.8197 0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 -3.7542 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 -4.8376 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 -5.5999 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -5.6461 -1.3722 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4040 -4.7764 -0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 -5.3467 -2.8288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5379 -6.1155 -3.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 -5.7311 -2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -4.9982 -3.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -5.6566 -3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6986 -3.5408 -3.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2955 -2.8039 -2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3345 -3.1334 -5.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8666 -3.2371 -5.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9101 -1.6968 -5.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4968 -1.6683 -5.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 -0.5467 -4.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 0.1801 -3.9236 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8259 1.0168 -2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 2.5134 -2.9089 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3357 3.3100 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9086 2.9414 -4.3386 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3107 2.6562 -4.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8897 3.4627 -5.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0467 2.1413 -5.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4422 0.9463 -4.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 4.9204 -7.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 3.8171 -8.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3051 5.4494 -8.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 2.3719 -6.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 2.6700 -4.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2714 4.6089 -3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 5.7362 -4.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 7.6531 -3.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 7.9524 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 6.9766 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 5.0731 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 4.2017 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 6.4270 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 5.4259 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4871 3.5681 4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 1.3987 4.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 2.7297 6.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7008 -0.0171 6.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8391 2.6264 6.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -0.8816 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -3.0048 3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 -4.0923 4.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7445 -4.5844 6.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 -4.1048 7.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -2.2470 8.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1308 -3.8144 9.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 -4.3810 6.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2505 -3.0803 7.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1013 -2.7694 5.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -1.4274 6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6881 -2.0632 6.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3293 -1.2597 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6331 -0.1770 4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -0.8541 4.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 -3.8517 3.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 -5.3849 5.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0009 -3.7417 5.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 -3.2538 4.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 -2.0666 5.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 -4.0194 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 -3.2015 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7310 -5.6677 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 -5.7790 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 -5.2495 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 -3.5852 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5724 -3.2760 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 -1.2502 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 -0.6333 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0882 -0.0696 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 -0.6078 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 1.8503 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 1.9217 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 0.4513 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 1.7260 -2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 2.5076 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 2.7301 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 1.3868 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5916 0.2651 -4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3724 -1.0656 -2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 0.5636 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 -0.1847 -3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5174 -0.0474 -6.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 -2.3605 -3.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2585 -3.3438 -5.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9642 -1.8899 -6.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -1.8580 -4.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 -3.5719 -5.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 -2.0566 -5.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 -2.3214 -4.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 0.4164 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 0.0087 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4031 -1.8721 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9111 -1.1309 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 0.5482 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5231 -0.6332 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5744 -1.0155 3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7161 -2.6984 6.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4210 -3.1667 4.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9971 -1.7275 5.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0033585 (mirabalin)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.782 4.593 -7.788 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.551 4.117 -6.688 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.935 3.010 -6.018 0.00 0.00 C+0 HETATM 4 C UNK 0 0.159 3.442 -5.062 0.00 0.00 C+0 HETATM 5 C UNK 0 0.366 4.569 -4.359 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.484 5.735 -4.290 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.279 6.834 -3.546 0.00 0.00 C+0 HETATM 8 C UNK 0 0.829 7.128 -2.666 0.00 0.00 C+0 HETATM 9 C UNK 0 1.131 6.576 -1.480 0.00 0.00 C+0 HETATM 10 C UNK 0 0.414 5.520 -0.793 0.00 0.00 C+0 HETATM 11 C UNK 0 0.676 5.023 0.430 0.00 0.00 C+0 HETATM 12 C UNK 0 1.688 5.484 1.357 0.00 0.00 C+0 HETATM 13 C UNK 0 2.106 4.908 2.496 0.00 0.00 C+0 HETATM 14 C UNK 0 1.658 3.622 3.095 0.00 0.00 C+0 HETATM 15 O UNK 0 0.606 3.066 2.815 0.00 0.00 O+0 HETATM 16 N UNK 0 2.576 3.126 3.983 0.00 0.00 N+0 HETATM 17 C UNK 0 2.483 1.782 4.586 0.00 0.00 C+0 HETATM 18 C UNK 0 2.737 1.826 6.098 0.00 0.00 C+0 HETATM 19 O UNK 0 2.074 0.744 6.757 0.00 0.00 O+0 HETATM 20 C UNK 0 4.208 1.919 6.492 0.00 0.00 C+0 HETATM 21 O UNK 0 4.744 1.309 7.404 0.00 0.00 O+0 HETATM 22 O UNK 0 4.912 2.804 5.757 0.00 0.00 O+0 HETATM 23 C UNK 0 3.457 0.878 3.818 0.00 0.00 C+0 HETATM 24 O UNK 0 4.365 1.297 3.107 0.00 0.00 O+0 HETATM 25 O UNK 0 3.136 -0.436 3.984 0.00 0.00 O+0 HETATM 26 C UNK 0 3.844 -1.401 3.164 0.00 0.00 C+0 HETATM 27 C UNK 0 4.851 -2.261 3.983 0.00 0.00 C+0 HETATM 28 N UNK 0 4.214 -3.093 5.022 0.00 0.00 N+0 HETATM 29 C UNK 0 3.641 -2.635 6.184 0.00 0.00 C+0 HETATM 30 O UNK 0 3.646 -1.453 6.514 0.00 0.00 O+0 HETATM 31 C UNK 0 3.059 -3.736 7.046 0.00 0.00 C+0 HETATM 32 C UNK 0 1.901 -3.261 7.926 0.00 0.00 C+0 HETATM 33 O UNK 0 1.858 -4.125 9.070 0.00 0.00 O+0 HETATM 34 C UNK 0 0.532 -3.337 7.226 0.00 0.00 C+0 HETATM 35 C UNK 0 0.419 -2.423 6.006 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.999 -2.283 5.399 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.988 -1.078 4.443 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.463 -3.568 4.668 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.567 -4.648 5.592 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.806 -3.466 3.962 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.983 -3.112 4.836 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.894 -3.732 2.641 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.136 -3.729 1.770 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.591 -5.189 1.611 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.871 -3.082 0.386 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.940 -3.404 -0.523 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.636 -1.540 0.342 0.00 0.00 C+0 HETATM 48 N UNK 0 -2.255 -1.152 0.669 0.00 0.00 N+0 HETATM 49 C UNK 0 -1.221 -1.354 -0.200 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.272 -2.113 -1.164 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.052 -0.479 0.055 0.00 0.00 C+0 HETATM 52 C UNK 0 0.727 -0.166 -0.996 0.00 0.00 C+0 HETATM 53 C UNK 0 1.923 0.773 -1.041 0.00 0.00 C+0 HETATM 54 C UNK 0 2.389 1.275 0.331 0.00 0.00 C+0 HETATM 55 C UNK 0 1.507 1.999 -1.861 0.00 0.00 C+0 HETATM 56 C UNK 0 3.092 -0.055 -1.635 0.00 0.00 C+0 HETATM 57 O UNK 0 3.530 -1.034 -1.014 0.00 0.00 O+0 HETATM 58 C UNK 0 3.666 0.300 -3.008 0.00 0.00 C+0 HETATM 59 C UNK 0 5.162 -0.010 -3.052 0.00 0.00 C+0 HETATM 60 C UNK 0 2.826 -0.358 -4.124 0.00 0.00 C+0 HETATM 61 O UNK 0 3.055 0.367 -5.336 0.00 0.00 O+0 HETATM 62 C UNK 0 3.018 -1.882 -4.336 0.00 0.00 C+0 HETATM 63 C UNK 0 4.154 -2.254 -5.295 0.00 0.00 C+0 HETATM 64 C UNK 0 1.718 -2.491 -4.885 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.628 -0.620 1.116 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.359 -0.728 2.518 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.130 -0.829 0.805 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.027 0.021 1.716 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.455 -0.493 -0.656 0.00 0.00 C+0 HETATM 70 C UNK 0 6.085 -1.450 4.477 0.00 0.00 C+0 HETATM 71 C UNK 0 7.109 -2.319 5.200 0.00 0.00 C+0 HETATM 72 O UNK 0 5.754 -0.355 5.323 0.00 0.00 O+0 HETATM 73 C UNK 0 2.748 -2.230 2.464 0.00 0.00 C+0 HETATM 74 C UNK 0 3.246 -3.309 1.497 0.00 0.00 C+0 HETATM 75 O UNK 0 4.370 -2.820 0.769 0.00 0.00 O+0 HETATM 76 C UNK 0 2.112 -3.754 0.547 0.00 0.00 C+0 HETATM 77 C UNK 0 2.532 -4.838 -0.408 0.00 0.00 C+0 HETATM 78 C UNK 0 1.745 -5.600 -1.187 0.00 0.00 C+0 HETATM 79 C UNK 0 0.244 -5.646 -1.372 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.404 -4.776 -0.444 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.244 -5.347 -2.829 0.00 0.00 C+0 HETATM 82 C UNK 0 0.538 -6.115 -3.900 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.708 -5.731 -2.975 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.764 -4.998 -3.393 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.122 -5.657 -3.345 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.699 -3.541 -3.822 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.296 -2.804 -2.753 0.00 0.00 O+0 HETATM 88 C UNK 0 -3.334 -3.133 -5.184 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.867 -3.237 -5.242 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.910 -1.697 -5.623 0.00 0.00 C+0 HETATM 91 O UNK 0 -1.497 -1.668 -5.835 0.00 0.00 O+0 HETATM 92 C UNK 0 -3.400 -0.547 -4.709 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.294 0.180 -3.924 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.826 1.017 -2.749 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.561 2.513 -2.909 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.336 3.310 -1.859 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.909 2.941 -4.339 0.00 0.00 C+0 HETATM 98 O UNK 0 -4.311 2.656 -4.543 0.00 0.00 O+0 HETATM 99 C UNK 0 -4.890 3.463 -5.564 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.047 2.141 -5.354 0.00 0.00 C+0 HETATM 101 O UNK 0 -1.442 0.946 -4.795 0.00 0.00 O+0 HETATM 102 H UNK 0 0.211 4.920 -7.467 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.694 3.817 -8.554 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.305 5.449 -8.223 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.453 2.372 -6.773 0.00 0.00 H+0 HETATM 106 H UNK 0 0.921 2.670 -4.951 0.00 0.00 H+0 HETATM 107 H UNK 0 1.271 4.609 -3.753 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.371 5.736 -4.918 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.991 7.653 -3.649 0.00 0.00 H+0 HETATM 110 H UNK 0 1.452 7.952 -3.012 0.00 0.00 H+0 HETATM 111 H UNK 0 2.009 6.977 -0.979 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.416 5.073 -1.340 0.00 0.00 H+0 HETATM 113 H UNK 0 0.046 4.202 0.771 0.00 0.00 H+0 HETATM 114 H UNK 0 2.169 6.427 1.105 0.00 0.00 H+0 HETATM 115 H UNK 0 2.880 5.426 3.057 0.00 0.00 H+0 HETATM 116 H UNK 0 3.487 3.568 4.066 0.00 0.00 H+0 HETATM 117 H UNK 0 1.474 1.399 4.388 0.00 0.00 H+0 HETATM 118 H UNK 0 2.267 2.730 6.506 0.00 0.00 H+0 HETATM 119 H UNK 0 2.701 -0.017 6.759 0.00 0.00 H+0 HETATM 120 H UNK 0 5.839 2.626 6.038 0.00 0.00 H+0 HETATM 121 H UNK 0 4.409 -0.882 2.380 0.00 0.00 H+0 HETATM 122 H UNK 0 5.269 -3.005 3.292 0.00 0.00 H+0 HETATM 123 H UNK 0 4.202 -4.092 4.853 0.00 0.00 H+0 HETATM 124 H UNK 0 2.744 -4.584 6.427 0.00 0.00 H+0 HETATM 125 H UNK 0 3.881 -4.105 7.674 0.00 0.00 H+0 HETATM 126 H UNK 0 2.075 -2.247 8.302 0.00 0.00 H+0 HETATM 127 H UNK 0 1.131 -3.814 9.638 0.00 0.00 H+0 HETATM 128 H UNK 0 0.351 -4.381 6.950 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.251 -3.080 7.951 0.00 0.00 H+0 HETATM 130 H UNK 0 1.101 -2.769 5.225 0.00 0.00 H+0 HETATM 131 H UNK 0 0.761 -1.427 6.308 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.688 -2.063 6.224 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.329 -1.260 3.586 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.633 -0.177 4.955 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.988 -0.854 4.064 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.682 -3.852 3.950 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.982 -5.385 5.109 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.001 -3.742 5.731 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.947 -3.254 4.342 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.924 -2.067 5.154 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.984 -4.019 2.110 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.963 -3.201 2.250 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.731 -5.668 2.587 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.858 -5.779 1.048 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.550 -5.250 1.084 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.993 -3.585 -0.035 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.572 -3.276 -1.426 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.749 -1.250 -0.710 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.128 -0.633 1.531 0.00 0.00 H+0 HETATM 150 H UNK 0 0.088 -0.070 1.047 0.00 0.00 H+0 HETATM 151 H UNK 0 0.470 -0.608 -1.961 0.00 0.00 H+0 HETATM 152 H UNK 0 1.604 1.850 0.826 0.00 0.00 H+0 HETATM 153 H UNK 0 3.269 1.922 0.236 0.00 0.00 H+0 HETATM 154 H UNK 0 2.669 0.451 0.990 0.00 0.00 H+0 HETATM 155 H UNK 0 1.202 1.726 -2.873 0.00 0.00 H+0 HETATM 156 H UNK 0 0.654 2.508 -1.399 0.00 0.00 H+0 HETATM 157 H UNK 0 2.319 2.730 -1.939 0.00 0.00 H+0 HETATM 158 H UNK 0 3.612 1.387 -3.129 0.00 0.00 H+0 HETATM 159 H UNK 0 5.592 0.265 -4.020 0.00 0.00 H+0 HETATM 160 H UNK 0 5.372 -1.066 -2.857 0.00 0.00 H+0 HETATM 161 H UNK 0 5.689 0.564 -2.281 0.00 0.00 H+0 HETATM 162 H UNK 0 1.772 -0.185 -3.884 0.00 0.00 H+0 HETATM 163 H UNK 0 2.517 -0.047 -6.034 0.00 0.00 H+0 HETATM 164 H UNK 0 3.203 -2.361 -3.367 0.00 0.00 H+0 HETATM 165 H UNK 0 4.258 -3.344 -5.354 0.00 0.00 H+0 HETATM 166 H UNK 0 3.964 -1.890 -6.310 0.00 0.00 H+0 HETATM 167 H UNK 0 5.118 -1.858 -4.972 0.00 0.00 H+0 HETATM 168 H UNK 0 1.822 -3.572 -5.020 0.00 0.00 H+0 HETATM 169 H UNK 0 1.446 -2.057 -5.852 0.00 0.00 H+0 HETATM 170 H UNK 0 0.888 -2.321 -4.191 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.371 0.416 0.855 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.805 0.009 2.969 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.403 -1.872 0.995 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.942 -0.294 2.761 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.080 -0.085 1.435 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.765 1.082 1.652 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.911 -1.131 -1.357 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.205 0.548 -0.885 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.523 -0.633 -0.856 0.00 0.00 H+0 HETATM 180 H UNK 0 6.574 -1.016 3.598 0.00 0.00 H+0 HETATM 181 H UNK 0 6.716 -2.698 6.149 0.00 0.00 H+0 HETATM 182 H UNK 0 7.421 -3.167 4.581 0.00 0.00 H+0 HETATM 183 H UNK 0 7.997 -1.728 5.449 0.00 0.00 H+0 HETATM 184 H UNK 0 5.192 -0.703 6.049 0.00 0.00 H+0 HETATM 185 H UNK 0 2.111 -1.525 1.919 0.00 0.00 H+0 HETATM 186 H UNK 0 2.080 -2.686 3.203 0.00 0.00 H+0 HETATM 187 H UNK 0 3.595 -4.175 2.072 0.00 0.00 H+0 HETATM 188 H UNK 0 4.038 -2.205 0.073 0.00 0.00 H+0 HETATM 189 H UNK 0 1.274 -4.096 1.163 0.00 0.00 H+0 HETATM 190 H UNK 0 1.784 -2.898 -0.051 0.00 0.00 H+0 HETATM 191 H UNK 0 3.607 -5.008 -0.476 0.00 0.00 H+0 HETATM 192 H UNK 0 2.272 -6.346 -1.783 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.065 -6.663 -1.096 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.574 -3.928 -0.899 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.110 -4.277 -3.014 0.00 0.00 H+0 HETATM 196 H UNK 0 0.526 -7.195 -3.709 0.00 0.00 H+0 HETATM 197 H UNK 0 1.582 -5.790 -3.943 0.00 0.00 H+0 HETATM 198 H UNK 0 0.111 -5.945 -4.896 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.905 -6.763 -2.677 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.406 -6.011 -4.340 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.135 -6.525 -2.676 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.887 -4.971 -2.971 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.651 -3.230 -3.871 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.538 -2.614 -2.153 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.925 -3.820 -5.939 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.349 -2.817 -4.355 0.00 0.00 H+0 HETATM 207 H UNK 0 -5.263 -2.712 -6.118 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.192 -4.274 -5.346 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.348 -1.526 -6.615 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.238 -0.729 -5.913 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.917 0.169 -5.357 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.178 -0.902 -4.028 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.647 -0.589 -3.486 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.336 0.685 -1.827 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.893 0.819 -2.587 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.494 2.699 -2.734 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.139 4.382 -1.965 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.416 3.154 -1.943 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.032 3.012 -0.850 0.00 0.00 H+0 HETATM 220 H UNK 0 -2.773 4.021 -4.441 0.00 0.00 H+0 HETATM 221 H UNK 0 -4.388 3.308 -6.523 0.00 0.00 H+0 HETATM 222 H UNK 0 -4.848 4.519 -5.283 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.939 3.174 -5.671 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.690 1.806 -6.176 0.00 0.00 H+0 CONECT 1 2 102 103 104 CONECT 2 3 1 CONECT 3 100 2 4 105 CONECT 4 3 5 106 CONECT 5 4 6 107 CONECT 6 5 7 108 CONECT 7 6 8 109 CONECT 8 7 9 110 CONECT 9 8 10 111 CONECT 10 9 11 112 CONECT 11 10 12 113 CONECT 12 11 13 114 CONECT 13 12 14 115 CONECT 14 13 16 15 CONECT 15 14 CONECT 16 14 17 116 CONECT 17 16 23 18 117 CONECT 18 17 19 20 118 CONECT 19 18 119 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 120 CONECT 23 17 24 25 CONECT 24 23 CONECT 25 26 23 CONECT 26 25 27 73 121 CONECT 27 28 26 70 122 CONECT 28 29 27 123 CONECT 29 31 28 30 CONECT 30 29 CONECT 31 32 29 124 125 CONECT 32 34 31 33 126 CONECT 33 32 127 CONECT 34 35 32 128 129 CONECT 35 36 34 130 131 CONECT 36 38 35 37 132 CONECT 37 36 133 134 135 CONECT 38 40 36 39 136 CONECT 39 38 137 CONECT 40 42 38 41 CONECT 41 40 138 139 140 CONECT 42 43 40 141 CONECT 43 42 44 45 142 CONECT 44 43 143 144 145 CONECT 45 46 47 43 146 CONECT 46 45 147 CONECT 47 48 65 45 148 CONECT 48 49 47 149 CONECT 49 51 48 50 CONECT 50 49 CONECT 51 52 49 150 CONECT 52 53 51 151 CONECT 53 52 54 55 56 CONECT 54 53 152 153 154 CONECT 55 53 155 156 157 CONECT 56 58 57 53 CONECT 57 56 CONECT 58 60 59 56 158 CONECT 59 58 159 160 161 CONECT 60 58 61 62 162 CONECT 61 60 163 CONECT 62 64 60 63 164 CONECT 63 62 165 166 167 CONECT 64 62 168 169 170 CONECT 65 47 66 67 171 CONECT 66 65 172 CONECT 67 68 69 65 173 CONECT 68 67 174 175 176 CONECT 69 67 177 178 179 CONECT 70 27 71 72 180 CONECT 71 70 181 182 183 CONECT 72 70 184 CONECT 73 26 74 185 186 CONECT 74 75 73 76 187 CONECT 75 74 188 CONECT 76 77 74 189 190 CONECT 77 76 78 191 CONECT 78 77 79 192 CONECT 79 78 81 80 193 CONECT 80 79 194 CONECT 81 79 83 82 195 CONECT 82 81 196 197 198 CONECT 83 81 84 199 CONECT 84 83 86 85 CONECT 85 84 200 201 202 CONECT 86 84 88 87 203 CONECT 87 86 204 CONECT 88 86 90 89 205 CONECT 89 88 206 207 208 CONECT 90 88 92 91 209 CONECT 91 90 210 CONECT 92 90 93 211 212 CONECT 93 92 94 101 213 CONECT 94 93 95 214 215 CONECT 95 94 97 96 216 CONECT 96 95 217 218 219 CONECT 97 95 100 98 220 CONECT 98 97 99 CONECT 99 98 221 222 223 CONECT 100 97 101 3 224 CONECT 101 93 100 CONECT 102 1 CONECT 103 1 CONECT 104 1 CONECT 105 3 CONECT 106 4 CONECT 107 5 CONECT 108 6 CONECT 109 7 CONECT 110 8 CONECT 111 9 CONECT 112 10 CONECT 113 11 CONECT 114 12 CONECT 115 13 CONECT 116 16 CONECT 117 17 CONECT 118 18 CONECT 119 19 CONECT 120 22 CONECT 121 26 CONECT 122 27 CONECT 123 28 CONECT 124 31 CONECT 125 31 CONECT 126 32 CONECT 127 33 CONECT 128 34 CONECT 129 34 CONECT 130 35 CONECT 131 35 CONECT 132 36 CONECT 133 37 CONECT 134 37 CONECT 135 37 CONECT 136 38 CONECT 137 39 CONECT 138 41 CONECT 139 41 CONECT 140 41 CONECT 141 42 CONECT 142 43 CONECT 143 44 CONECT 144 44 CONECT 145 44 CONECT 146 45 CONECT 147 46 CONECT 148 47 CONECT 149 48 CONECT 150 51 CONECT 151 52 CONECT 152 54 CONECT 153 54 CONECT 154 54 CONECT 155 55 CONECT 156 55 CONECT 157 55 CONECT 158 58 CONECT 159 59 CONECT 160 59 CONECT 161 59 CONECT 162 60 CONECT 163 61 CONECT 164 62 CONECT 165 63 CONECT 166 63 CONECT 167 63 CONECT 168 64 CONECT 169 64 CONECT 170 64 CONECT 171 65 CONECT 172 66 CONECT 173 67 CONECT 174 68 CONECT 175 68 CONECT 176 68 CONECT 177 69 CONECT 178 69 CONECT 179 69 CONECT 180 70 CONECT 181 71 CONECT 182 71 CONECT 183 71 CONECT 184 72 CONECT 185 73 CONECT 186 73 CONECT 187 74 CONECT 188 75 CONECT 189 76 CONECT 190 76 CONECT 191 77 CONECT 192 78 CONECT 193 79 CONECT 194 80 CONECT 195 81 CONECT 196 82 CONECT 197 82 CONECT 198 82 CONECT 199 83 CONECT 200 85 CONECT 201 85 CONECT 202 85 CONECT 203 86 CONECT 204 87 CONECT 205 88 CONECT 206 89 CONECT 207 89 CONECT 208 89 CONECT 209 90 CONECT 210 91 CONECT 211 92 CONECT 212 92 CONECT 213 93 CONECT 214 94 CONECT 215 94 CONECT 216 95 CONECT 217 96 CONECT 218 96 CONECT 219 96 CONECT 220 97 CONECT 221 99 CONECT 222 99 CONECT 223 99 CONECT 224 100 MASTER 0 0 0 0 0 0 0 0 224 0 450 0 END SMILES for NP0033585 (mirabalin)[H]OC(=O)[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(OC([H])([H])[H])[C@@]2([H])O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C([H])=C([H])/C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC1=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0033585 (mirabalin)InChI=1S/C76H123N3O22/c1-41(2)65(88)50(12)73(94)76(14,15)34-33-60(86)77-63(66(89)42(3)4)69(92)47(9)36-45(7)67(90)43(5)31-32-53(82)39-61(87)79-62(51(13)80)58-38-52(81)27-26-28-55(83)44(6)35-46(8)68(91)49(11)56(84)40-54-37-48(10)71(99-17)72(100-54)57(98-16)29-24-22-20-18-19-21-23-25-30-59(85)78-64(75(97)101-58)70(93)74(95)96/h18-26,28-30,33-36,41-44,47-58,62-72,80-84,88-93H,27,31-32,37-40H2,1-17H3,(H,77,86)(H,78,85)(H,79,87)(H,95,96)/b19-18-,22-20-,23-21-,28-26-,29-24-,30-25-,34-33+,45-36+,46-35-/t43-,44+,47+,48+,49+,50+,51+,52-,53-,54+,55-,56-,57+,58-,62-,63-,64-,65+,66-,67-,68+,69-,70-,71+,72-/m1/s1 3D Structure for NP0033585 (mirabalin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H123N3O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1430.8190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1429.85982 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-hydroxy-2-[(1S,2S,3Z,5Z,7Z,9Z,11Z,15R,18R,20R,22Z,24R,25S,26Z,28R,29S,30R,32S,34S,35S)-20,24,28,30-tetrahydroxy-18-[(1R,2S)-2-hydroxy-1-[(3R,6R,7R,8E,10S,11R,12R,13R)-3,7,11,13-tetrahydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-6,8,10,14-tetramethylpentadec-8-enamido]propyl]-2,35-dimethoxy-25,27,29,34-tetramethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,7,9,11,22,26-heptaen-15-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (R)-hydroxy[(1S,2S,3Z,5Z,7Z,9Z,11Z,15R,18R,20R,22Z,24R,25S,26Z,28R,29S,30R,32S,34S,35S)-20,24,28,30-tetrahydroxy-18-[(1R,2S)-2-hydroxy-1-[(3R,6R,7R,8E,10S,11R,12R,13R)-3,7,11,13-tetrahydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-6,8,10,14-tetramethylpentadec-8-enamido]propyl]-2,35-dimethoxy-25,27,29,34-tetramethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,7,9,11,22,26-heptaen-15-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(OC([H])([H])[H])[C@@]2([H])O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C([H])=C([H])/C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC1=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H123N3O22/c1-41(2)65(88)50(12)73(94)76(14,15)34-33-60(86)77-63(66(89)42(3)4)69(92)47(9)36-45(7)67(90)43(5)31-32-53(82)39-61(87)79-62(51(13)80)58-38-52(81)27-26-28-55(83)44(6)35-46(8)68(91)49(11)56(84)40-54-37-48(10)71(99-17)72(100-54)57(98-16)29-24-22-20-18-19-21-23-25-30-59(85)78-64(75(97)101-58)70(93)74(95)96/h18-26,28-30,33-36,41-44,47-58,62-72,80-84,88-93H,27,31-32,37-40H2,1-17H3,(H,77,86)(H,78,85)(H,79,87)(H,95,96)/b19-18-,22-20-,23-21-,28-26-,29-24-,30-25-,34-33+,45-36+,46-35-/t43-,44+,47+,48+,49+,50+,51+,52-,53-,54+,55-,56-,57+,58-,62-,63-,64-,65+,66-,67-,68+,69-,70-,71+,72-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ALHCXBJQORVIJW-ZUHXJMONSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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