Showing NP-Card for Tolybyssidin B (NP0003719)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:53:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolybyssidin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolybyssidin B is found in Tolypothrix and Tolypothrix byssoidea. Based on a literature review very few articles have been published on N-{3-[(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S,38Z)-32-benzyl-17-(butan-2-yl)-38-ethylidene-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecahydroxy-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-11,23,26,29,35-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriaconta-1(39),3,6,9,12,15,18,21,24,27,30,33,36-tridecaen-2-yl]propyl}guanidine. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003719 (Tolybyssidin B)
Mrv1652307012117483D
219221 0 0 0 0 999 V2000
5.2161 6.6501 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 5.3404 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 5.1028 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 6.1756 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0161 6.4548 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 6.6635 1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 6.5035 -0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7894 7.8503 -0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6610 8.9771 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 8.0771 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3077 6.0501 0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 6.5912 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6770 8.4351 -0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8631 0.8182 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 0.4949 1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8084 4.1367 2.7249 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0636 4.4502 1.9354 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2036 3.6785 2.2814 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3304 4.0638 2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2962 3.0536 2.9902 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6849 5.4114 2.9917 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 2.9223 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 3.7484 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
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22128 1 0 0 0 0
25129 1 6 0 0 0
26130 1 1 0 0 0
27131 1 0 0 0 0
27132 1 0 0 0 0
27133 1 0 0 0 0
28134 1 0 0 0 0
28135 1 0 0 0 0
28136 1 0 0 0 0
29137 1 0 0 0 0
32138 1 6 0 0 0
33139 1 6 0 0 0
34140 1 0 0 0 0
34141 1 0 0 0 0
34142 1 0 0 0 0
35143 1 0 0 0 0
35144 1 0 0 0 0
35145 1 0 0 0 0
36146 1 0 0 0 0
39147 1 1 0 0 0
40148 1 6 0 0 0
41149 1 0 0 0 0
41150 1 0 0 0 0
41151 1 0 0 0 0
42152 1 0 0 0 0
42153 1 0 0 0 0
42154 1 0 0 0 0
43155 1 0 0 0 0
46156 1 6 0 0 0
47157 1 1 0 0 0
48158 1 0 0 0 0
48159 1 0 0 0 0
48160 1 0 0 0 0
49161 1 0 0 0 0
50162 1 0 0 0 0
53163 1 6 0 0 0
54164 1 1 0 0 0
55165 1 0 0 0 0
55166 1 0 0 0 0
55167 1 0 0 0 0
56168 1 0 0 0 0
56169 1 0 0 0 0
57170 1 0 0 0 0
57171 1 0 0 0 0
57172 1 0 0 0 0
58173 1 0 0 0 0
61174 1 1 0 0 0
62175 1 6 0 0 0
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64179 1 0 0 0 0
65180 1 0 0 0 0
68181 1 6 0 0 0
69182 1 6 0 0 0
70183 1 0 0 0 0
70184 1 0 0 0 0
70185 1 0 0 0 0
71186 1 0 0 0 0
71187 1 0 0 0 0
71188 1 0 0 0 0
72189 1 0 0 0 0
75190 1 1 0 0 0
76191 1 0 0 0 0
76192 1 0 0 0 0
77193 1 0 0 0 0
77194 1 0 0 0 0
79195 1 0 0 0 0
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79197 1 0 0 0 0
80198 1 0 0 0 0
83199 1 1 0 0 0
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87203 1 0 0 0 0
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91206 1 0 0 0 0
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96210 1 0 0 0 0
97211 1 0 0 0 0
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98213 1 0 0 0 0
98214 1 0 0 0 0
101215 1 0 0 0 0
101216 1 0 0 0 0
102217 1 0 0 0 0
102218 1 0 0 0 0
103219 1 0 0 0 0
M END
3D MOL for NP0003719 (Tolybyssidin B)
RDKit 3D
219221 0 0 0 0 0 0 0 0999 V2000
5.2161 6.6501 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 5.3404 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8523 6.6635 1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8631 0.8182 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 0.4949 1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0636 4.4502 1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2036 3.6785 2.2814 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3304 4.0638 2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2962 3.0536 2.9902 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.2870 6.4637 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
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63178 1 0
64179 1 0
65180 1 0
68181 1 6
69182 1 6
70183 1 0
70184 1 0
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71186 1 0
71187 1 0
71188 1 0
72189 1 0
75190 1 1
76191 1 0
76192 1 0
77193 1 0
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80198 1 0
83199 1 1
84200 1 0
84201 1 0
86202 1 0
87203 1 0
89204 1 0
90205 1 0
91206 1 0
92207 1 0
95208 1 6
96209 1 0
96210 1 0
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97212 1 0
98213 1 0
98214 1 0
101215 1 0
101216 1 0
102217 1 0
102218 1 0
103219 1 0
M END
3D SDF for NP0003719 (Tolybyssidin B)
Mrv1652307012117483D
219221 0 0 0 0 999 V2000
5.2161 6.6501 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 5.3404 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0161 6.4548 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 6.6635 1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 6.5035 -0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.6610 8.9771 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.4868 0.8783 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8549 1.1566 -1.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5784 1.8922 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9165 0.4949 1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0636 4.4502 1.9354 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2036 3.6785 2.2814 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3304 4.0638 2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2962 3.0536 2.9902 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.0847 2.9223 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.6247 3.2947 -1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8220 4.5302 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
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70183 1 0 0 0 0
70184 1 0 0 0 0
70185 1 0 0 0 0
71186 1 0 0 0 0
71187 1 0 0 0 0
71188 1 0 0 0 0
72189 1 0 0 0 0
75190 1 1 0 0 0
76191 1 0 0 0 0
76192 1 0 0 0 0
77193 1 0 0 0 0
77194 1 0 0 0 0
79195 1 0 0 0 0
79196 1 0 0 0 0
79197 1 0 0 0 0
80198 1 0 0 0 0
83199 1 1 0 0 0
84200 1 0 0 0 0
84201 1 0 0 0 0
86202 1 0 0 0 0
87203 1 0 0 0 0
89204 1 0 0 0 0
90205 1 0 0 0 0
91206 1 0 0 0 0
92207 1 0 0 0 0
95208 1 6 0 0 0
96209 1 0 0 0 0
96210 1 0 0 0 0
97211 1 0 0 0 0
97212 1 0 0 0 0
98213 1 0 0 0 0
98214 1 0 0 0 0
101215 1 0 0 0 0
101216 1 0 0 0 0
102217 1 0 0 0 0
102218 1 0 0 0 0
103219 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003719
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([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])(N([H])C(=O)[C@@]([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])(N([H])C1=O)C([H])([H])C([H])([H])SC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-50(33-43-23-20-19-21-24-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(25-22-31-75-72(73)74)60(93)79-49(34-44-26-28-45(91)29-27-44)62(95)78-48(30-32-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-21,23-24,26-29,35-42,47-58,89-91H,17,22,25,30-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18-/t40-,41+,42-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56+,57+,58-/m1/s1
> <INCHI_KEY>
QONBOMKYCJJCSL-PCULMCADSA-N
> <FORMULA>
C72H114N16O16S
> <MOLECULAR_WEIGHT>
1491.86
> <EXACT_MASS>
1490.831942829
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
161.73345363384664
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N''-{3-[(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S,38Z)-32-benzyl-17-[(2R)-butan-2-yl]-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine
> <ALOGPS_LOGP>
2.23
> <JCHEM_LOGP>
0.07962031177090031
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.775002089253524
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.477984794078814
> <JCHEM_PKA_STRONGEST_BASIC>
11.530070980644428
> <JCHEM_POLAR_SURFACE_AREA>
503.3899999999998
> <JCHEM_REFRACTIVITY>
392.8989000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N''-{3-[(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S,38Z)-32-benzyl-17-[(2R)-butan-2-yl]-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-11,23,26,29,35-pentaisopropyl-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003719 (Tolybyssidin B)
RDKit 3D
219221 0 0 0 0 0 0 0 0999 V2000
5.2161 6.6501 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 5.3404 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 5.1028 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 6.1756 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0161 6.4548 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 6.6635 1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 6.5035 -0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7894 7.8503 -0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6610 8.9771 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 8.0771 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3077 6.0501 0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 6.5912 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 6.8107 2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7665 7.0126 0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6770 8.4351 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 8.9497 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 8.8454 -2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 9.4062 -2.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2513 10.0911 -1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9764 10.2001 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 9.6445 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2318 6.0687 -0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5048 5.6433 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8063 5.6842 -2.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5973 5.1357 -0.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4652 6.2222 0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1950 6.9483 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5155 5.7627 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 4.1329 0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 2.9534 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8443 2.6208 2.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5132 1.9593 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9564 2.3739 0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7475 1.5530 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6921 2.3180 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4025 0.6688 0.7991 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2818 -0.6628 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0302 -1.0975 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1929 -1.8268 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6496 -1.5779 0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9544 -1.0750 1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4025 -2.9218 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9237 -2.6348 -0.8241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9650 -3.5536 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -3.2208 -2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6919 -4.9722 -0.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8217 -5.4622 0.1901 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7156 -6.7450 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0053 -5.5758 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4010 -4.8871 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 -5.3312 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3283 -4.4931 -0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 -6.6137 -0.0346 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2637 -7.7196 0.4577 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3899 -8.9701 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -8.3222 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 -8.9561 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 -6.3261 0.9314 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 -6.3756 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 -5.2000 0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0228 -7.4644 0.8841 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3114 -8.1614 -0.3808 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7837 -9.5905 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -8.4700 -1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 -7.0689 1.5908 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 -7.3082 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 -7.9575 2.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 -6.9799 0.2685 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1188 -8.3037 -0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8298 -9.0477 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1853 -8.0518 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 -6.1465 0.7233 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6606 -4.8040 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 -4.4990 2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4734 -3.5769 0.2050 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9322 -3.6850 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4941 -4.4413 -2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1131 -4.1407 -2.8663 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4539 -4.7285 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6046 -2.6896 0.3790 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6678 -1.3540 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4386 -1.0862 1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 -0.1906 0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3385 0.0796 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7793 0.3395 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6738 -0.6833 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0373 -0.4198 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4868 0.8783 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8549 1.1566 -1.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5784 1.8922 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2446 1.6247 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5498 -0.1589 0.4152 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8631 0.8182 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 0.4949 1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 2.3020 1.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4367 2.6853 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 4.1367 2.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 4.4502 1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2036 3.6785 2.2814 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3304 4.0638 2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2962 3.0536 2.9902 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6849 5.4114 2.9917 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 2.9223 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 3.7484 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6247 3.2947 -1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 7.3331 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 7.2096 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2870 6.4637 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 4.5302 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 6.7909 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 5.7644 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 7.9402 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 8.7193 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 9.3222 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2269 9.8466 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 7.2335 -2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 8.3795 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 8.9632 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 4.9929 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 7.0224 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 8.5070 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 9.1307 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 8.3206 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5967 9.3292 -3.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1460 10.5261 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7024 10.7505 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 9.7805 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4309 5.6009 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3085 4.5445 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8443 7.0518 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6242 7.8844 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0932 6.3158 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5516 7.0745 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7654 6.5617 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4829 5.5036 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1369 4.9063 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 4.3063 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0622 2.0642 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0888 3.4365 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6944 1.2183 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6609 1.8041 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1229 1.7180 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9255 3.3370 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3440 0.8422 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9557 -2.4999 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5113 -2.6964 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6396 -2.4418 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1047 -4.6257 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3369 -8.9349 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3579 -8.4444 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1616 -9.8118 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8397 -4.0213 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3351 -5.5531 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2076 -3.9455 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0637 -5.5286 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3510 0.7617 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9721 -0.6630 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003719 (Tolybyssidin B)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 5.216 6.650 -1.971 0.00 0.00 C+0 HETATM 2 C UNK 0 4.557 5.340 -1.764 0.00 0.00 C+0 HETATM 3 C UNK 0 3.671 5.103 -0.803 0.00 0.00 C+0 HETATM 4 N UNK 0 3.333 6.176 0.071 0.00 0.00 N+0 HETATM 5 C UNK 0 2.016 6.455 0.535 0.00 0.00 C+0 HETATM 6 O UNK 0 1.852 6.664 1.753 0.00 0.00 O+0 HETATM 7 C UNK 0 0.817 6.503 -0.401 0.00 0.00 C+0 HETATM 8 C UNK 0 0.789 7.850 -0.995 0.00 0.00 C+0 HETATM 9 C UNK 0 0.661 8.977 0.002 0.00 0.00 C+0 HETATM 10 C UNK 0 2.176 8.077 -1.650 0.00 0.00 C+0 HETATM 11 N UNK 0 -0.308 6.050 0.361 0.00 0.00 N+0 HETATM 12 C UNK 0 -1.465 6.591 0.848 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.515 6.811 2.142 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.767 7.013 0.215 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.677 8.435 -0.258 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.924 8.950 -0.847 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.211 8.845 -2.192 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.355 9.406 -2.732 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.251 10.091 -1.944 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.976 10.200 -0.605 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.839 9.645 -0.057 0.00 0.00 C+0 HETATM 22 N UNK 0 -3.232 6.069 -0.751 0.00 0.00 N+0 HETATM 23 C UNK 0 -4.505 5.643 -1.095 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.806 5.684 -2.353 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.597 5.136 -0.212 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.465 6.222 0.308 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.195 6.948 -0.839 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.516 5.763 1.271 0.00 0.00 C+0 HETATM 29 N UNK 0 -5.167 4.133 0.704 0.00 0.00 N+0 HETATM 30 C UNK 0 -5.807 2.953 1.111 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.844 2.621 2.339 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.513 1.959 0.171 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.956 2.374 0.051 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.748 1.553 -0.925 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.692 2.318 1.396 0.00 0.00 C+0 HETATM 36 N UNK 0 -6.402 0.669 0.799 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.282 -0.663 0.508 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.030 -1.097 0.305 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.193 -1.827 0.355 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.650 -1.578 0.546 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.954 -1.075 1.947 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.402 -2.922 0.459 0.00 0.00 C+0 HETATM 43 N UNK 0 -6.924 -2.635 -0.824 0.00 0.00 N+0 HETATM 44 C UNK 0 -5.965 -3.554 -1.130 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.079 -3.221 -2.022 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.692 -4.972 -0.623 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.822 -5.462 0.190 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.716 -6.745 0.932 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.005 -5.576 -0.594 0.00 0.00 O+0 HETATM 50 N UNK 0 -4.401 -4.887 -0.003 0.00 0.00 N+0 HETATM 51 C UNK 0 -3.126 -5.331 -0.296 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.328 -4.493 -0.938 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.385 -6.614 -0.035 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.264 -7.720 0.458 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.390 -8.970 0.810 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.148 -8.322 -0.638 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.360 -8.956 -1.749 0.00 0.00 C+0 HETATM 58 N UNK 0 -1.345 -6.326 0.931 0.00 0.00 N+0 HETATM 59 C UNK 0 0.040 -6.376 0.898 0.00 0.00 C+0 HETATM 60 O UNK 0 0.615 -5.200 0.881 0.00 0.00 O+0 HETATM 61 C UNK 0 1.023 -7.464 0.884 0.00 0.00 C+0 HETATM 62 C UNK 0 1.311 -8.161 -0.381 0.00 0.00 C+0 HETATM 63 C UNK 0 1.784 -9.591 0.054 0.00 0.00 C+0 HETATM 64 O UNK 0 0.166 -8.470 -1.109 0.00 0.00 O+0 HETATM 65 N UNK 0 2.247 -7.069 1.591 0.00 0.00 N+0 HETATM 66 C UNK 0 3.574 -7.308 1.378 0.00 0.00 C+0 HETATM 67 O UNK 0 4.195 -7.957 2.329 0.00 0.00 O+0 HETATM 68 C UNK 0 4.503 -6.980 0.269 0.00 0.00 C+0 HETATM 69 C UNK 0 5.119 -8.304 -0.214 0.00 0.00 C+0 HETATM 70 C UNK 0 5.830 -9.048 0.884 0.00 0.00 C+0 HETATM 71 C UNK 0 6.185 -8.052 -1.282 0.00 0.00 C+0 HETATM 72 N UNK 0 5.586 -6.146 0.723 0.00 0.00 N+0 HETATM 73 C UNK 0 5.661 -4.804 1.013 0.00 0.00 C+0 HETATM 74 O UNK 0 5.958 -4.499 2.245 0.00 0.00 O+0 HETATM 75 C UNK 0 5.473 -3.577 0.205 0.00 0.00 C+0 HETATM 76 C UNK 0 4.932 -3.685 -1.135 0.00 0.00 C+0 HETATM 77 C UNK 0 5.494 -4.441 -2.245 0.00 0.00 C+0 HETATM 78 S UNK 0 7.113 -4.141 -2.866 0.00 0.00 S+0 HETATM 79 C UNK 0 8.454 -4.729 -1.824 0.00 0.00 C+0 HETATM 80 N UNK 0 6.605 -2.690 0.379 0.00 0.00 N+0 HETATM 81 C UNK 0 6.668 -1.354 0.767 0.00 0.00 C+0 HETATM 82 O UNK 0 7.439 -1.086 1.783 0.00 0.00 O+0 HETATM 83 C UNK 0 5.981 -0.191 0.185 0.00 0.00 C+0 HETATM 84 C UNK 0 6.338 0.080 -1.268 0.00 0.00 C+0 HETATM 85 C UNK 0 7.779 0.340 -1.354 0.00 0.00 C+0 HETATM 86 C UNK 0 8.674 -0.683 -1.560 0.00 0.00 C+0 HETATM 87 C UNK 0 10.037 -0.420 -1.656 0.00 0.00 C+0 HETATM 88 C UNK 0 10.487 0.878 -1.543 0.00 0.00 C+0 HETATM 89 O UNK 0 11.855 1.157 -1.636 0.00 0.00 O+0 HETATM 90 C UNK 0 9.578 1.892 -1.337 0.00 0.00 C+0 HETATM 91 C UNK 0 8.245 1.625 -1.243 0.00 0.00 C+0 HETATM 92 N UNK 0 4.550 -0.159 0.415 0.00 0.00 N+0 HETATM 93 C UNK 0 3.863 0.818 1.159 0.00 0.00 C+0 HETATM 94 O UNK 0 2.917 0.495 1.915 0.00 0.00 O+0 HETATM 95 C UNK 0 4.192 2.302 1.116 0.00 0.00 C+0 HETATM 96 C UNK 0 4.437 2.685 2.536 0.00 0.00 C+0 HETATM 97 C UNK 0 4.808 4.137 2.725 0.00 0.00 C+0 HETATM 98 C UNK 0 6.064 4.450 1.935 0.00 0.00 C+0 HETATM 99 N UNK 0 7.204 3.679 2.281 0.00 0.00 N+0 HETATM 100 C UNK 0 8.330 4.064 2.730 0.00 0.00 C+0 HETATM 101 N UNK 0 9.296 3.054 2.990 0.00 0.00 N+0 HETATM 102 N UNK 0 8.685 5.411 2.992 0.00 0.00 N+0 HETATM 103 N UNK 0 3.085 2.922 0.450 0.00 0.00 N+0 HETATM 104 C UNK 0 3.121 3.748 -0.705 0.00 0.00 C+0 HETATM 105 O UNK 0 2.625 3.295 -1.812 0.00 0.00 O+0 HETATM 106 H UNK 0 5.177 7.333 -1.115 0.00 0.00 H+0 HETATM 107 H UNK 0 4.718 7.210 -2.819 0.00 0.00 H+0 HETATM 108 H UNK 0 6.287 6.464 -2.232 0.00 0.00 H+0 HETATM 109 H UNK 0 4.822 4.530 -2.483 0.00 0.00 H+0 HETATM 110 H UNK 0 4.107 6.791 0.391 0.00 0.00 H+0 HETATM 111 H UNK 0 0.989 5.764 -1.228 0.00 0.00 H+0 HETATM 112 H UNK 0 0.115 7.940 -1.872 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.000 8.719 0.845 0.00 0.00 H+0 HETATM 114 H UNK 0 1.648 9.322 0.377 0.00 0.00 H+0 HETATM 115 H UNK 0 0.227 9.847 -0.550 0.00 0.00 H+0 HETATM 116 H UNK 0 2.413 7.234 -2.300 0.00 0.00 H+0 HETATM 117 H UNK 0 2.917 8.380 -0.915 0.00 0.00 H+0 HETATM 118 H UNK 0 2.049 8.963 -2.344 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.159 4.993 0.632 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.573 7.022 1.010 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.923 8.507 -1.102 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.331 9.131 0.522 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.553 8.321 -2.869 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.597 9.329 -3.795 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.146 10.526 -2.392 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.702 10.751 0.009 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.708 9.781 1.008 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.431 5.601 -1.314 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.309 4.545 -0.923 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.844 7.052 0.752 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.624 7.884 -0.439 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.093 6.316 -1.096 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.552 7.074 -1.694 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.765 6.562 2.021 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.483 5.504 0.792 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.137 4.906 1.842 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.204 4.306 1.155 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.062 2.064 -0.808 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.089 3.437 -0.264 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.694 1.218 -0.476 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.139 0.757 -1.402 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.088 2.264 -1.750 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.661 1.804 1.218 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.123 1.718 2.122 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.925 3.337 1.787 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.344 0.842 1.916 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.956 -2.500 1.292 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.118 -0.996 -0.254 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.215 -1.957 2.620 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.075 -0.635 2.441 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.833 -0.426 1.944 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.511 -2.696 0.641 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.369 -3.322 -0.547 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.137 -3.629 1.217 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.640 -2.442 -1.629 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.680 -5.617 -1.557 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.105 -4.626 0.908 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.848 -6.684 1.602 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.771 -7.637 0.287 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.615 -6.771 1.643 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.811 -6.150 -1.388 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.456 -4.287 0.913 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.954 -6.863 -1.042 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.772 -7.490 1.386 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.051 -9.619 1.443 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.046 -9.477 -0.085 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.564 -8.679 1.452 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.711 -9.138 -0.120 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.872 -7.647 -1.054 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.995 -8.888 -2.683 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.295 -10.066 -1.581 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.411 -8.509 -1.986 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.828 -5.986 1.854 0.00 0.00 H+0 HETATM 174 H UNK 0 0.662 -8.320 1.588 0.00 0.00 H+0 HETATM 175 H UNK 0 2.031 -7.727 -1.061 0.00 0.00 H+0 HETATM 176 H UNK 0 2.183 -10.132 -0.827 0.00 0.00 H+0 HETATM 177 H UNK 0 0.928 -10.179 0.428 0.00 0.00 H+0 HETATM 178 H UNK 0 2.529 -9.531 0.841 0.00 0.00 H+0 HETATM 179 H UNK 0 0.271 -9.302 -1.627 0.00 0.00 H+0 HETATM 180 H UNK 0 1.987 -6.467 2.459 0.00 0.00 H+0 HETATM 181 H UNK 0 3.946 -6.505 -0.574 0.00 0.00 H+0 HETATM 182 H UNK 0 4.337 -8.935 -0.619 0.00 0.00 H+0 HETATM 183 H UNK 0 6.358 -8.444 1.618 0.00 0.00 H+0 HETATM 184 H UNK 0 6.634 -9.672 0.386 0.00 0.00 H+0 HETATM 185 H UNK 0 5.162 -9.812 1.362 0.00 0.00 H+0 HETATM 186 H UNK 0 6.805 -8.969 -1.327 0.00 0.00 H+0 HETATM 187 H UNK 0 6.775 -7.164 -1.079 0.00 0.00 H+0 HETATM 188 H UNK 0 5.627 -7.989 -2.259 0.00 0.00 H+0 HETATM 189 H UNK 0 6.519 -6.686 0.863 0.00 0.00 H+0 HETATM 190 H UNK 0 4.574 -3.088 0.809 0.00 0.00 H+0 HETATM 191 H UNK 0 4.780 -2.624 -1.514 0.00 0.00 H+0 HETATM 192 H UNK 0 3.840 -4.021 -1.052 0.00 0.00 H+0 HETATM 193 H UNK 0 4.780 -4.206 -3.139 0.00 0.00 H+0 HETATM 194 H UNK 0 5.335 -5.553 -2.184 0.00 0.00 H+0 HETATM 195 H UNK 0 9.208 -3.946 -1.590 0.00 0.00 H+0 HETATM 196 H UNK 0 9.064 -5.529 -2.348 0.00 0.00 H+0 HETATM 197 H UNK 0 8.121 -5.217 -0.882 0.00 0.00 H+0 HETATM 198 H UNK 0 7.544 -3.171 0.198 0.00 0.00 H+0 HETATM 199 H UNK 0 6.351 0.762 0.701 0.00 0.00 H+0 HETATM 200 H UNK 0 5.972 -0.663 -1.971 0.00 0.00 H+0 HETATM 201 H UNK 0 5.798 1.030 -1.516 0.00 0.00 H+0 HETATM 202 H UNK 0 8.354 -1.723 -1.656 0.00 0.00 H+0 HETATM 203 H UNK 0 10.775 -1.215 -1.821 0.00 0.00 H+0 HETATM 204 H UNK 0 12.189 2.096 -1.559 0.00 0.00 H+0 HETATM 205 H UNK 0 9.950 2.925 -1.246 0.00 0.00 H+0 HETATM 206 H UNK 0 7.546 2.461 -1.074 0.00 0.00 H+0 HETATM 207 H UNK 0 4.020 -0.968 -0.042 0.00 0.00 H+0 HETATM 208 H UNK 0 5.162 2.367 0.596 0.00 0.00 H+0 HETATM 209 H UNK 0 3.603 2.384 3.217 0.00 0.00 H+0 HETATM 210 H UNK 0 5.320 2.112 2.954 0.00 0.00 H+0 HETATM 211 H UNK 0 4.020 4.817 2.364 0.00 0.00 H+0 HETATM 212 H UNK 0 5.058 4.347 3.795 0.00 0.00 H+0 HETATM 213 H UNK 0 5.878 4.317 0.833 0.00 0.00 H+0 HETATM 214 H UNK 0 6.329 5.537 2.022 0.00 0.00 H+0 HETATM 215 H UNK 0 9.747 2.517 2.202 0.00 0.00 H+0 HETATM 216 H UNK 0 9.591 2.805 3.950 0.00 0.00 H+0 HETATM 217 H UNK 0 7.991 6.192 2.982 0.00 0.00 H+0 HETATM 218 H UNK 0 9.661 5.668 3.206 0.00 0.00 H+0 HETATM 219 H UNK 0 2.102 2.733 0.840 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 1 3 109 CONECT 3 2 4 104 CONECT 4 3 5 110 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 111 CONECT 8 7 9 10 112 CONECT 9 8 113 114 115 CONECT 10 8 116 117 118 CONECT 11 7 12 119 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 22 120 CONECT 15 14 16 121 122 CONECT 16 15 17 21 CONECT 17 16 18 123 CONECT 18 17 19 124 CONECT 19 18 20 125 CONECT 20 19 21 126 CONECT 21 20 16 127 CONECT 22 14 23 128 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 29 129 CONECT 26 25 27 28 130 CONECT 27 26 131 132 133 CONECT 28 26 134 135 136 CONECT 29 25 30 137 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 36 138 CONECT 33 32 34 35 139 CONECT 34 33 140 141 142 CONECT 35 33 143 144 145 CONECT 36 32 37 146 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 43 147 CONECT 40 39 41 42 148 CONECT 41 40 149 150 151 CONECT 42 40 152 153 154 CONECT 43 39 44 155 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 50 156 CONECT 47 46 48 49 157 CONECT 48 47 158 159 160 CONECT 49 47 161 CONECT 50 46 51 162 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 163 CONECT 54 53 55 56 164 CONECT 55 54 165 166 167 CONECT 56 54 57 168 169 CONECT 57 56 170 171 172 CONECT 58 53 59 173 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 174 CONECT 62 61 63 64 175 CONECT 63 62 176 177 178 CONECT 64 62 179 CONECT 65 61 66 180 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 181 CONECT 69 68 70 71 182 CONECT 70 69 183 184 185 CONECT 71 69 186 187 188 CONECT 72 68 73 189 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 80 190 CONECT 76 75 77 191 192 CONECT 77 76 78 193 194 CONECT 78 77 79 CONECT 79 78 195 196 197 CONECT 80 75 81 198 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 92 199 CONECT 84 83 85 200 201 CONECT 85 84 86 91 CONECT 86 85 87 202 CONECT 87 86 88 203 CONECT 88 87 89 90 CONECT 89 88 204 CONECT 90 88 91 205 CONECT 91 90 85 206 CONECT 92 83 93 207 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 103 208 CONECT 96 95 97 209 210 CONECT 97 96 98 211 212 CONECT 98 97 99 213 214 CONECT 99 98 100 CONECT 100 99 101 102 CONECT 101 100 215 216 CONECT 102 100 217 218 CONECT 103 95 104 219 CONECT 104 103 105 3 CONECT 105 104 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 2 CONECT 110 4 CONECT 111 7 CONECT 112 8 CONECT 113 9 CONECT 114 9 CONECT 115 9 CONECT 116 10 CONECT 117 10 CONECT 118 10 CONECT 119 11 CONECT 120 14 CONECT 121 15 CONECT 122 15 CONECT 123 17 CONECT 124 18 CONECT 125 19 CONECT 126 20 CONECT 127 21 CONECT 128 22 CONECT 129 25 CONECT 130 26 CONECT 131 27 CONECT 132 27 CONECT 133 27 CONECT 134 28 CONECT 135 28 CONECT 136 28 CONECT 137 29 CONECT 138 32 CONECT 139 33 CONECT 140 34 CONECT 141 34 CONECT 142 34 CONECT 143 35 CONECT 144 35 CONECT 145 35 CONECT 146 36 CONECT 147 39 CONECT 148 40 CONECT 149 41 CONECT 150 41 CONECT 151 41 CONECT 152 42 CONECT 153 42 CONECT 154 42 CONECT 155 43 CONECT 156 46 CONECT 157 47 CONECT 158 48 CONECT 159 48 CONECT 160 48 CONECT 161 49 CONECT 162 50 CONECT 163 53 CONECT 164 54 CONECT 165 55 CONECT 166 55 CONECT 167 55 CONECT 168 56 CONECT 169 56 CONECT 170 57 CONECT 171 57 CONECT 172 57 CONECT 173 58 CONECT 174 61 CONECT 175 62 CONECT 176 63 CONECT 177 63 CONECT 178 63 CONECT 179 64 CONECT 180 65 CONECT 181 68 CONECT 182 69 CONECT 183 70 CONECT 184 70 CONECT 185 70 CONECT 186 71 CONECT 187 71 CONECT 188 71 CONECT 189 72 CONECT 190 75 CONECT 191 76 CONECT 192 76 CONECT 193 77 CONECT 194 77 CONECT 195 79 CONECT 196 79 CONECT 197 79 CONECT 198 80 CONECT 199 83 CONECT 200 84 CONECT 201 84 CONECT 202 86 CONECT 203 87 CONECT 204 89 CONECT 205 90 CONECT 206 91 CONECT 207 92 CONECT 208 95 CONECT 209 96 CONECT 210 96 CONECT 211 97 CONECT 212 97 CONECT 213 98 CONECT 214 98 CONECT 215 101 CONECT 216 101 CONECT 217 102 CONECT 218 102 CONECT 219 103 MASTER 0 0 0 0 0 0 0 0 219 0 442 0 END SMILES for NP0003719 (Tolybyssidin B)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([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])(N([H])C(=O)[C@@]([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])(N([H])C1=O)C([H])([H])C([H])([H])SC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0003719 (Tolybyssidin B)InChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-50(33-43-23-20-19-21-24-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(25-22-31-75-72(73)74)60(93)79-49(34-44-26-28-45(91)29-27-44)62(95)78-48(30-32-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-21,23-24,26-29,35-42,47-58,89-91H,17,22,25,30-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18-/t40-,41+,42-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56+,57+,58-/m1/s1 3D Structure for NP0003719 (Tolybyssidin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H114N16O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1491.8600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1490.83194 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N''-{3-[(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S,38Z)-32-benzyl-17-[(2R)-butan-2-yl]-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N''-{3-[(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S,38Z)-32-benzyl-17-[(2R)-butan-2-yl]-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-11,23,26,29,35-pentaisopropyl-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)=C\C)C(C)C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-50(33-43-23-20-19-21-24-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(25-22-31-75-72(73)74)60(93)79-49(34-44-26-28-45(91)29-27-44)62(95)78-48(30-32-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-21,23-24,26-29,35-42,47-58,89-91H,17,22,25,30-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18-/t40?,41-,42+,47-,48-,49+,50+,51-,52-,53-,54-,55+,56-,57-,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QONBOMKYCJJCSL-PCULMCADSA-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 | NPA001407 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436400 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
