Showing NP-Card for Oscillacyclamide A (NP0016986)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:49:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016986 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oscillacyclamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Oscillacyclamide A is found in Oscillatoria. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-20-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-[(C-hydroxycarbonimidoyl)methyl]-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis[(1H-indol-3-yl)methyl]-29-methyl-42-[(1S)-1-[(3-methylbut-2-en-1-yl)oxy]ethyl]-4,7-bis(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecaazatetracyclo[50.2.1.1⁸,¹¹.1³⁰,³³]Heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-51-yl]acetic acid (PMID: 28905052) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016986 (Oscillacyclamide A)
Mrv1652307042107243D
242250 0 0 0 0 999 V2000
12.7719 1.1786 3.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4272 1.3328 2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7897 0.2022 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8272 2.4044 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4707 2.5865 0.3613 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1842 2.7680 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2118 1.8855 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2890 2.2545 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4175 1.2932 -0.7722 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6809 2.1091 -1.6712 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5807 3.4730 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1970 3.8788 -2.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 4.5581 -1.1466 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9047 5.4229 -0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8985 6.1299 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8937 6.8811 -0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9766 6.1514 -2.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
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33164 1 0 0 0 0
34165 1 0 0 0 0
37166 1 1 0 0 0
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38168 1 0 0 0 0
40169 1 0 0 0 0
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43171 1 0 0 0 0
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49175 1 1 0 0 0
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51178 1 0 0 0 0
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128240 1 0 0 0 0
129241 1 0 0 0 0
131242 1 0 0 0 0
M END
3D MOL for NP0016986 (Oscillacyclamide A)
RDKit 3D
242250 0 0 0 0 0 0 0 0999 V2000
12.7719 1.1786 3.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4272 1.3328 2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7897 0.2022 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8272 2.4044 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4707 2.5865 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1842 2.7680 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2118 1.8855 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2890 2.2545 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4175 1.2932 -0.7722 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6809 2.1091 -1.6712 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5807 3.4730 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1970 3.8788 -2.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 4.5581 -1.1466 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9047 5.4229 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8985 6.1299 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8937 6.8811 -0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9766 6.1514 -2.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 5.3541 -2.1108 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 5.4854 -2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 5.0655 -3.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 6.0434 -1.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3716 6.5941 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 7.6947 -0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 7.0458 -1.9266 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.0740 9.2969 -2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6345 9.7111 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 9.7830 1.8808 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 8.6489 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 8.2820 0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
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131242 1 0
M END
3D SDF for NP0016986 (Oscillacyclamide A)
Mrv1652307042107243D
242250 0 0 0 0 999 V2000
12.7719 1.1786 3.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4272 1.3328 2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7897 0.2022 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8272 2.4044 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4707 2.5865 0.3613 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1842 2.7680 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2118 1.8855 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2890 2.2545 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4175 1.2932 -0.7722 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6809 2.1091 -1.6712 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5807 3.4730 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1970 3.8788 -2.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 4.5581 -1.1466 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9047 5.4229 -0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8985 6.1299 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8937 6.8811 -0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.7809 6.0434 -1.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3716 6.5941 0.0190 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4468 9.7830 1.8808 S 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9879 -10.4661 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1337 -10.2275 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4312 -10.7237 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 -9.5662 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 -8.2845 3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 -7.7847 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4268 -7.4589 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5874 -8.9674 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -11.2192 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -12.4955 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 -11.9222 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 -10.8495 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -11.6620 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 -12.1805 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 -13.0475 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -8.8850 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -11.5097 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0205 -6.3197 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 -7.4409 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 -5.8005 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5863 -7.2671 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 -5.8880 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -3.6490 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -3.3030 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -1.6181 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7566 -1.4355 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5414 -3.6098 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8158 -3.9816 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4227 -3.8847 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9398 -3.6176 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1297 -2.8492 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6905 -2.1093 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9933 -1.8866 -3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6820 -2.3939 -3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6239 -1.3909 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
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37 38 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
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101102 2 0 0 0 0
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103104 2 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
110112 1 0 0 0 0
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114115 2 0 0 0 0
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122123 2 0 0 0 0
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33162 1 0 0 0 0
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38167 1 0 0 0 0
38168 1 0 0 0 0
40169 1 0 0 0 0
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43171 1 0 0 0 0
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46174 1 0 0 0 0
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51178 1 0 0 0 0
51179 1 0 0 0 0
52180 1 0 0 0 0
52181 1 0 0 0 0
53182 1 0 0 0 0
53183 1 0 0 0 0
54184 1 0 0 0 0
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55186 1 0 0 0 0
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66192 1 0 0 0 0
66193 1 0 0 0 0
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124237 1 0 0 0 0
126238 1 0 0 0 0
127239 1 0 0 0 0
128240 1 0 0 0 0
129241 1 0 0 0 0
131242 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016986
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([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)C2=C([H])SC(=N2)[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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])SC1=N2)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])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C87H109N21O22S3/c1-41(2)24-26-130-45(8)72-84(129)101-57(29-48-34-91-53-18-12-10-16-51(48)53)74(119)93-36-67(113)96-60(32-69(116)117)86-104-64(39-132-86)82(127)106-70(42(3)4)83(128)107-71(43(5)6)87-105-63(40-133-87)80(125)99-56(28-47-33-90-52-17-11-9-15-50(47)52)73(118)92-35-66(112)95-59(31-68(114)115)77(122)97-54(19-13-14-25-88)75(120)98-55(27-46-20-22-49(110)23-21-46)76(121)94-44(7)85-103-62(38-131-85)81(126)102-61(37-109)79(124)100-58(30-65(89)111)78(123)108-72/h9-12,15-18,20-24,33-34,38-40,42-45,54-61,70-72,90-91,109-110H,13-14,19,25-32,35-37,88H2,1-8H3,(H2,89,111)(H,92,118)(H,93,119)(H,94,121)(H,95,112)(H,96,113)(H,97,122)(H,98,120)(H,99,125)(H,100,124)(H,101,129)(H,102,126)(H,106,127)(H,107,128)(H,108,123)(H,114,115)(H,116,117)/t44-,45-,54+,55+,56-,57+,58+,59+,60+,61+,70+,71+,72+/m0/s1
> <INCHI_KEY>
DECBPJPIDHVROG-LEKXQQIESA-N
> <FORMULA>
C87H109N21O22S3
> <MOLECULAR_WEIGHT>
1897.13
> <EXACT_MASS>
1895.721817756
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
242
> <JCHEM_AVERAGE_POLARIZABILITY>
196.40598269308953
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-39-(carbamoylmethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis[(1H-indol-3-yl)methyl]-29-methyl-42-[(1S)-1-[(3-methylbut-2-en-1-yl)oxy]ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-bis(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecaazatetracyclo[50.2.1.1^{8,11}.1^{30,33}]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid
> <JCHEM_LOGP>
-4.122234350726675
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.896590939943671
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.289356587909117
> <JCHEM_PKA_STRONGEST_BASIC>
10.240780217548698
> <JCHEM_POLAR_SURFACE_AREA>
671.0499999999998
> <JCHEM_REFRACTIVITY>
477.6369000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-39-(carbamoylmethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-4,7-diisopropyl-29-methyl-42-[(1S)-1-[(3-methylbut-2-en-1-yl)oxy]ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecaazatetracyclo[50.2.1.1^{8,11}.1^{30,33}]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016986 (Oscillacyclamide A)
RDKit 3D
242250 0 0 0 0 0 0 0 0999 V2000
12.7719 1.1786 3.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4272 1.3328 2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7897 0.2022 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8272 2.4044 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4707 2.5865 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1842 2.7680 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2118 1.8855 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2890 2.2545 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4175 1.2932 -0.7722 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6809 2.1091 -1.6712 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5807 3.4730 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1970 3.8788 -2.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 4.5581 -1.1466 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9047 5.4229 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8985 6.1299 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8937 6.8811 -0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9766 6.1514 -2.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 5.3541 -2.1108 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 5.4854 -2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 5.0655 -3.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 6.0434 -1.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3716 6.5941 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 7.6947 -0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 7.0458 -1.9266 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 8.3504 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 9.2969 -2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 8.7813 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 9.7111 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 9.7830 1.8808 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 8.6489 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 8.2820 0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 8.1091 1.6567 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2081 6.8163 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 9.1361 1.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 8.9950 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 9.6169 -0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3954 8.2172 1.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2132 9.1949 1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 10.4217 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7511 10.4600 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1460 11.5822 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3318 12.6887 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7214 13.8312 -0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1540 12.6472 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 11.5368 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1344 7.6235 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6415 6.2987 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4458 5.5939 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4100 5.6363 1.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8299 5.5333 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3491 6.9249 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7769 6.8773 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9654 6.1053 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3785 6.1595 -1.7866 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7667 4.4031 1.4077 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2363 3.1869 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 2.9095 3.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0608 2.1216 1.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5562 2.3116 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9766 2.3923 2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2786 2.2984 3.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3521 2.6036 3.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7378 1.8677 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4243 0.6404 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3523 0.5782 -1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2043 -0.6231 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 -1.6550 0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7184 -3.0332 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6687 -3.7719 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9875 -3.7873 0.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2122 -2.9127 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4751 -3.7056 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3227 -3.8345 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3443 -4.6091 0.6243 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2110 -4.9911 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9649 -5.7794 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5447 -5.9934 -2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3703 -5.4319 -3.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6285 -4.6580 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0413 -4.4324 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0708 -4.6321 1.2194 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2527 -6.0438 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2316 -6.5708 1.8505 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3887 -6.9985 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8596 -7.9717 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4054 -8.7359 -0.9029 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 -7.7938 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 -6.9668 0.6228 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016986 (Oscillacyclamide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 12.772 1.179 3.716 0.00 0.00 C+0 HETATM 2 C UNK 0 12.427 1.333 2.285 0.00 0.00 C+0 HETATM 3 C UNK 0 12.790 0.202 1.359 0.00 0.00 C+0 HETATM 4 C UNK 0 11.827 2.404 1.784 0.00 0.00 C+0 HETATM 5 C UNK 0 11.471 2.587 0.361 0.00 0.00 C+0 HETATM 6 O UNK 0 10.184 2.768 0.049 0.00 0.00 O+0 HETATM 7 C UNK 0 9.212 1.886 0.303 0.00 0.00 C+0 HETATM 8 C UNK 0 8.289 2.255 1.470 0.00 0.00 C+0 HETATM 9 C UNK 0 8.418 1.293 -0.772 0.00 0.00 C+0 HETATM 10 N UNK 0 7.681 2.109 -1.671 0.00 0.00 N+0 HETATM 11 C UNK 0 7.581 3.473 -1.884 0.00 0.00 C+0 HETATM 12 O UNK 0 8.197 3.879 -2.962 0.00 0.00 O+0 HETATM 13 C UNK 0 6.915 4.558 -1.147 0.00 0.00 C+0 HETATM 14 C UNK 0 7.905 5.423 -0.437 0.00 0.00 C+0 HETATM 15 C UNK 0 8.899 6.130 -1.218 0.00 0.00 C+0 HETATM 16 N UNK 0 9.894 6.881 -0.501 0.00 0.00 N+0 HETATM 17 O UNK 0 8.977 6.151 -2.452 0.00 0.00 O+0 HETATM 18 N UNK 0 6.126 5.354 -2.111 0.00 0.00 N+0 HETATM 19 C UNK 0 4.747 5.485 -2.198 0.00 0.00 C+0 HETATM 20 O UNK 0 4.195 5.066 -3.283 0.00 0.00 O+0 HETATM 21 C UNK 0 3.781 6.043 -1.226 0.00 0.00 C+0 HETATM 22 C UNK 0 4.372 6.594 0.019 0.00 0.00 C+0 HETATM 23 O UNK 0 5.170 7.695 -0.280 0.00 0.00 O+0 HETATM 24 N UNK 0 2.949 7.046 -1.927 0.00 0.00 N+0 HETATM 25 C UNK 0 2.712 8.350 -1.500 0.00 0.00 C+0 HETATM 26 O UNK 0 3.074 9.297 -2.302 0.00 0.00 O+0 HETATM 27 C UNK 0 2.087 8.781 -0.223 0.00 0.00 C+0 HETATM 28 C UNK 0 2.635 9.711 0.643 0.00 0.00 C+0 HETATM 29 S UNK 0 1.447 9.783 1.881 0.00 0.00 S+0 HETATM 30 C UNK 0 0.348 8.649 1.233 0.00 0.00 C+0 HETATM 31 N UNK 0 0.934 8.282 0.130 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.012 8.109 1.657 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.208 6.816 0.922 0.00 0.00 C+0 HETATM 34 N UNK 0 -1.984 9.136 1.310 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.204 8.995 0.670 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.362 9.617 -0.450 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.395 8.217 1.089 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.213 9.195 1.943 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.579 10.422 1.189 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.751 10.460 0.485 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.146 11.582 -0.236 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.332 12.689 -0.242 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.721 13.831 -0.968 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.154 12.647 0.467 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.767 11.537 1.179 0.00 0.00 C+0 HETATM 46 N UNK 0 -5.134 7.624 0.026 0.00 0.00 N+0 HETATM 47 C UNK 0 -5.641 6.299 -0.028 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.446 5.594 -1.069 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.410 5.636 1.065 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.830 5.533 0.598 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.349 6.925 0.324 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.777 6.877 -0.162 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.965 6.105 -1.438 0.00 0.00 C+0 HETATM 54 N UNK 0 -11.379 6.160 -1.787 0.00 0.00 N+0 HETATM 55 N UNK 0 -5.767 4.403 1.408 0.00 0.00 N+0 HETATM 56 C UNK 0 -6.236 3.187 1.896 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.888 2.910 3.129 0.00 0.00 O+0 HETATM 58 C UNK 0 -7.061 2.122 1.296 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.556 2.312 1.477 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.977 2.392 2.888 0.00 0.00 C+0 HETATM 61 O UNK 0 -8.279 2.298 3.897 0.00 0.00 O+0 HETATM 62 O UNK 0 -10.352 2.604 3.093 0.00 0.00 O+0 HETATM 63 N UNK 0 -6.738 1.868 -0.090 0.00 0.00 N+0 HETATM 64 C UNK 0 -6.424 0.640 -0.694 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.352 0.578 -1.420 0.00 0.00 O+0 HETATM 66 C UNK 0 -7.204 -0.623 -0.592 0.00 0.00 C+0 HETATM 67 N UNK 0 -6.530 -1.655 0.175 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.718 -3.033 0.088 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.669 -3.772 0.035 0.00 0.00 O+0 HETATM 70 C UNK 0 -7.987 -3.787 0.047 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.212 -2.913 -0.050 0.00 0.00 C+0 HETATM 72 C UNK 0 -10.475 -3.706 -0.071 0.00 0.00 C+0 HETATM 73 C UNK 0 -11.323 -3.834 1.007 0.00 0.00 C+0 HETATM 74 N UNK 0 -12.344 -4.609 0.624 0.00 0.00 N+0 HETATM 75 C UNK 0 -12.211 -4.991 -0.639 0.00 0.00 C+0 HETATM 76 C UNK 0 -12.965 -5.779 -1.519 0.00 0.00 C+0 HETATM 77 C UNK 0 -12.545 -5.993 -2.815 0.00 0.00 C+0 HETATM 78 C UNK 0 -11.370 -5.432 -3.270 0.00 0.00 C+0 HETATM 79 C UNK 0 -10.629 -4.658 -2.407 0.00 0.00 C+0 HETATM 80 C UNK 0 -11.041 -4.432 -1.091 0.00 0.00 C+0 HETATM 81 N UNK 0 -8.071 -4.632 1.219 0.00 0.00 N+0 HETATM 82 C UNK 0 -8.253 -6.044 1.194 0.00 0.00 C+0 HETATM 83 O UNK 0 -9.232 -6.571 1.851 0.00 0.00 O+0 HETATM 84 C UNK 0 -7.389 -6.999 0.457 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.860 -7.972 -0.413 0.00 0.00 C+0 HETATM 86 S UNK 0 -6.405 -8.736 -0.903 0.00 0.00 S+0 HETATM 87 C UNK 0 -5.308 -7.794 0.010 0.00 0.00 C+0 HETATM 88 N UNK 0 -6.094 -6.967 0.623 0.00 0.00 N+0 HETATM 89 C UNK 0 -3.792 -7.805 0.196 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.578 -8.675 1.381 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.108 -10.093 1.200 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.239 -8.607 2.025 0.00 0.00 C+0 HETATM 93 N UNK 0 -3.183 -8.185 -1.038 0.00 0.00 N+0 HETATM 94 C UNK 0 -2.392 -9.240 -1.444 0.00 0.00 C+0 HETATM 95 O UNK 0 -2.909 -10.035 -2.315 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.014 -9.632 -1.046 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.042 -11.071 -0.615 0.00 0.00 C+0 HETATM 98 C UNK 0 0.315 -11.585 -0.153 0.00 0.00 C+0 HETATM 99 C UNK 0 -1.584 -12.010 -1.699 0.00 0.00 C+0 HETATM 100 N UNK 0 -0.135 -9.410 -2.211 0.00 0.00 N+0 HETATM 101 C UNK 0 1.182 -9.795 -2.383 0.00 0.00 C+0 HETATM 102 O UNK 0 1.430 -10.517 -3.434 0.00 0.00 O+0 HETATM 103 C UNK 0 2.363 -9.497 -1.532 0.00 0.00 C+0 HETATM 104 C UNK 0 3.314 -10.443 -1.167 0.00 0.00 C+0 HETATM 105 S UNK 0 4.395 -9.515 -0.219 0.00 0.00 S+0 HETATM 106 C UNK 0 3.596 -8.008 -0.338 0.00 0.00 C+0 HETATM 107 N UNK 0 2.560 -8.294 -1.085 0.00 0.00 N+0 HETATM 108 C UNK 0 3.853 -6.609 0.184 0.00 0.00 C+0 HETATM 109 C UNK 0 5.094 -6.742 1.036 0.00 0.00 C+0 HETATM 110 C UNK 0 6.274 -7.223 0.296 0.00 0.00 C+0 HETATM 111 O UNK 0 7.352 -7.342 0.930 0.00 0.00 O+0 HETATM 112 O UNK 0 6.238 -7.537 -1.029 0.00 0.00 O+0 HETATM 113 N UNK 0 3.992 -5.684 -0.913 0.00 0.00 N+0 HETATM 114 C UNK 0 4.869 -4.593 -1.019 0.00 0.00 C+0 HETATM 115 O UNK 0 5.626 -4.559 -2.057 0.00 0.00 O+0 HETATM 116 C UNK 0 5.027 -3.465 -0.076 0.00 0.00 C+0 HETATM 117 N UNK 0 5.246 -2.280 -0.881 0.00 0.00 N+0 HETATM 118 C UNK 0 6.428 -1.924 -1.565 0.00 0.00 C+0 HETATM 119 O UNK 0 6.242 -1.611 -2.809 0.00 0.00 O+0 HETATM 120 C UNK 0 7.801 -1.878 -1.003 0.00 0.00 C+0 HETATM 121 C UNK 0 8.451 -3.226 -1.024 0.00 0.00 C+0 HETATM 122 C UNK 0 9.818 -3.235 -0.455 0.00 0.00 C+0 HETATM 123 C UNK 0 10.128 -3.568 0.872 0.00 0.00 C+0 HETATM 124 N UNK 0 11.440 -3.431 1.073 0.00 0.00 N+0 HETATM 125 C UNK 0 12.039 -3.021 -0.053 0.00 0.00 C+0 HETATM 126 C UNK 0 13.357 -2.746 -0.346 0.00 0.00 C+0 HETATM 127 C UNK 0 13.675 -2.344 -1.611 0.00 0.00 C+0 HETATM 128 C UNK 0 12.705 -2.212 -2.585 0.00 0.00 C+0 HETATM 129 C UNK 0 11.400 -2.496 -2.251 0.00 0.00 C+0 HETATM 130 C UNK 0 11.028 -2.899 -1.008 0.00 0.00 C+0 HETATM 131 N UNK 0 8.552 -1.012 -1.918 0.00 0.00 N+0 HETATM 132 C UNK 0 9.128 0.230 -1.586 0.00 0.00 C+0 HETATM 133 O UNK 0 10.270 0.511 -1.959 0.00 0.00 O+0 HETATM 134 H UNK 0 12.685 2.185 4.211 0.00 0.00 H+0 HETATM 135 H UNK 0 12.232 0.389 4.241 0.00 0.00 H+0 HETATM 136 H UNK 0 13.886 0.982 3.731 0.00 0.00 H+0 HETATM 137 H UNK 0 11.872 -0.180 0.867 0.00 0.00 H+0 HETATM 138 H UNK 0 13.439 0.587 0.515 0.00 0.00 H+0 HETATM 139 H UNK 0 13.378 -0.562 1.860 0.00 0.00 H+0 HETATM 140 H UNK 0 11.588 3.196 2.477 0.00 0.00 H+0 HETATM 141 H UNK 0 12.154 3.356 -0.126 0.00 0.00 H+0 HETATM 142 H UNK 0 11.838 1.641 -0.143 0.00 0.00 H+0 HETATM 143 H UNK 0 9.777 0.988 0.766 0.00 0.00 H+0 HETATM 144 H UNK 0 8.665 3.127 2.032 0.00 0.00 H+0 HETATM 145 H UNK 0 8.100 1.359 2.060 0.00 0.00 H+0 HETATM 146 H UNK 0 7.279 2.563 1.082 0.00 0.00 H+0 HETATM 147 H UNK 0 7.615 0.667 -0.235 0.00 0.00 H+0 HETATM 148 H UNK 0 7.084 1.480 -2.366 0.00 0.00 H+0 HETATM 149 H UNK 0 6.226 4.114 -0.385 0.00 0.00 H+0 HETATM 150 H UNK 0 7.364 6.171 0.234 0.00 0.00 H+0 HETATM 151 H UNK 0 8.463 4.804 0.322 0.00 0.00 H+0 HETATM 152 H UNK 0 10.635 6.398 0.022 0.00 0.00 H+0 HETATM 153 H UNK 0 9.842 7.907 -0.528 0.00 0.00 H+0 HETATM 154 H UNK 0 6.744 5.866 -2.816 0.00 0.00 H+0 HETATM 155 H UNK 0 3.062 5.215 -0.975 0.00 0.00 H+0 HETATM 156 H UNK 0 4.878 5.818 0.581 0.00 0.00 H+0 HETATM 157 H UNK 0 3.551 6.970 0.661 0.00 0.00 H+0 HETATM 158 H UNK 0 5.340 7.758 -1.273 0.00 0.00 H+0 HETATM 159 H UNK 0 2.525 6.710 -2.844 0.00 0.00 H+0 HETATM 160 H UNK 0 3.579 10.279 0.572 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.951 7.970 2.763 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.021 6.964 0.160 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.469 6.004 1.622 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.316 6.487 0.353 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.693 10.138 1.589 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.022 7.466 1.828 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.151 8.748 2.300 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.562 9.487 2.792 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.418 9.624 0.460 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.079 11.574 -0.779 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.407 13.856 -1.924 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.511 13.543 0.455 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.836 11.494 1.743 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.333 8.230 -0.829 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.422 6.358 1.920 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.974 4.926 -0.284 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.418 5.198 1.507 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.276 7.566 1.234 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.734 7.331 -0.520 0.00 0.00 H+0 HETATM 180 H UNK 0 -10.147 7.918 -0.382 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.449 6.396 0.599 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.331 6.584 -2.218 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.634 5.048 -1.367 0.00 0.00 H+0 HETATM 184 H UNK 0 -11.924 5.846 -0.976 0.00 0.00 H+0 HETATM 185 H UNK 0 -11.567 7.158 -2.045 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.691 4.462 1.273 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.874 1.125 1.821 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.081 1.344 1.118 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.008 3.053 0.801 0.00 0.00 H+0 HETATM 190 H UNK 0 -10.789 3.511 2.960 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.730 2.724 -0.738 0.00 0.00 H+0 HETATM 192 H UNK 0 -7.357 -0.942 -1.653 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.164 -0.377 -0.102 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.816 -1.289 0.874 0.00 0.00 H+0 HETATM 195 H UNK 0 -8.002 -4.430 -0.880 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.231 -2.293 -0.947 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.208 -2.264 0.849 0.00 0.00 H+0 HETATM 198 H UNK 0 -11.192 -3.383 2.009 0.00 0.00 H+0 HETATM 199 H UNK 0 -13.163 -4.897 1.222 0.00 0.00 H+0 HETATM 200 H UNK 0 -13.882 -6.205 -1.133 0.00 0.00 H+0 HETATM 201 H UNK 0 -13.173 -6.618 -3.455 0.00 0.00 H+0 HETATM 202 H UNK 0 -11.083 -5.625 -4.290 0.00 0.00 H+0 HETATM 203 H UNK 0 -9.711 -4.228 -2.773 0.00 0.00 H+0 HETATM 204 H UNK 0 -8.006 -4.160 2.154 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.877 -8.217 -0.722 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.542 -6.766 0.504 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.293 -8.253 2.171 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.988 -10.466 0.179 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.134 -10.227 1.561 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.431 -10.724 1.842 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.689 -9.566 1.980 0.00 0.00 H+0 HETATM 212 H UNK 0 -2.256 -8.284 3.096 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.665 -7.785 1.508 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.427 -7.459 -1.818 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.587 -8.967 -0.278 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.705 -11.219 0.251 0.00 0.00 H+0 HETATM 217 H UNK 0 0.200 -12.495 0.476 0.00 0.00 H+0 HETATM 218 H UNK 0 0.858 -11.922 -1.054 0.00 0.00 H+0 HETATM 219 H UNK 0 0.828 -10.850 0.470 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.368 -11.662 -2.712 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.668 -12.181 -1.598 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.142 -13.047 -1.528 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.584 -8.885 -3.037 0.00 0.00 H+0 HETATM 224 H UNK 0 3.390 -11.510 -1.408 0.00 0.00 H+0 HETATM 225 H UNK 0 3.021 -6.320 0.844 0.00 0.00 H+0 HETATM 226 H UNK 0 4.842 -7.441 1.882 0.00 0.00 H+0 HETATM 227 H UNK 0 5.374 -5.801 1.523 0.00 0.00 H+0 HETATM 228 H UNK 0 5.586 -7.267 -1.735 0.00 0.00 H+0 HETATM 229 H UNK 0 3.328 -5.888 -1.736 0.00 0.00 H+0 HETATM 230 H UNK 0 5.838 -3.649 0.652 0.00 0.00 H+0 HETATM 231 H UNK 0 4.103 -3.303 0.532 0.00 0.00 H+0 HETATM 232 H UNK 0 4.399 -1.618 -0.957 0.00 0.00 H+0 HETATM 233 H UNK 0 7.757 -1.436 0.009 0.00 0.00 H+0 HETATM 234 H UNK 0 8.541 -3.610 -2.087 0.00 0.00 H+0 HETATM 235 H UNK 0 7.816 -3.982 -0.528 0.00 0.00 H+0 HETATM 236 H UNK 0 9.423 -3.885 1.616 0.00 0.00 H+0 HETATM 237 H UNK 0 11.940 -3.618 1.980 0.00 0.00 H+0 HETATM 238 H UNK 0 14.130 -2.849 0.424 0.00 0.00 H+0 HETATM 239 H UNK 0 14.691 -2.109 -1.889 0.00 0.00 H+0 HETATM 240 H UNK 0 12.993 -1.887 -3.584 0.00 0.00 H+0 HETATM 241 H UNK 0 10.682 -2.394 -3.046 0.00 0.00 H+0 HETATM 242 H UNK 0 8.624 -1.391 -2.890 0.00 0.00 H+0 CONECT 1 2 134 135 136 CONECT 2 1 3 4 CONECT 3 2 137 138 139 CONECT 4 2 5 140 CONECT 5 4 6 141 142 CONECT 6 5 7 CONECT 7 6 8 9 143 CONECT 8 7 144 145 146 CONECT 9 7 10 132 147 CONECT 10 9 11 148 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 149 CONECT 14 13 15 150 151 CONECT 15 14 16 17 CONECT 16 15 152 153 CONECT 17 15 CONECT 18 13 19 154 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 24 155 CONECT 22 21 23 156 157 CONECT 23 22 158 CONECT 24 21 25 159 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 CONECT 28 27 29 160 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 27 CONECT 32 30 33 34 161 CONECT 33 32 162 163 164 CONECT 34 32 35 165 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 46 166 CONECT 38 37 39 167 168 CONECT 39 38 40 45 CONECT 40 39 41 169 CONECT 41 40 42 170 CONECT 42 41 43 44 CONECT 43 42 171 CONECT 44 42 45 172 CONECT 45 44 39 173 CONECT 46 37 47 174 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 55 175 CONECT 50 49 51 176 177 CONECT 51 50 52 178 179 CONECT 52 51 53 180 181 CONECT 53 52 54 182 183 CONECT 54 53 184 185 CONECT 55 49 56 186 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 187 CONECT 59 58 60 188 189 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 190 CONECT 63 58 64 191 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 192 193 CONECT 67 66 68 194 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 81 195 CONECT 71 70 72 196 197 CONECT 72 71 73 80 CONECT 73 72 74 198 CONECT 74 73 75 199 CONECT 75 74 76 80 CONECT 76 75 77 200 CONECT 77 76 78 201 CONECT 78 77 79 202 CONECT 79 78 80 203 CONECT 80 79 72 75 CONECT 81 70 82 204 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 88 CONECT 85 84 86 205 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 84 CONECT 89 87 90 93 206 CONECT 90 89 91 92 207 CONECT 91 90 208 209 210 CONECT 92 90 211 212 213 CONECT 93 89 94 214 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 100 215 CONECT 97 96 98 99 216 CONECT 98 97 217 218 219 CONECT 99 97 220 221 222 CONECT 100 96 101 223 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 107 CONECT 104 103 105 224 CONECT 105 104 106 CONECT 106 105 107 108 CONECT 107 106 103 CONECT 108 106 109 113 225 CONECT 109 108 110 226 227 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 228 CONECT 113 108 114 229 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 117 230 231 CONECT 117 116 118 232 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 121 131 233 CONECT 121 120 122 234 235 CONECT 122 121 123 130 CONECT 123 122 124 236 CONECT 124 123 125 237 CONECT 125 124 126 130 CONECT 126 125 127 238 CONECT 127 126 128 239 CONECT 128 127 129 240 CONECT 129 128 130 241 CONECT 130 129 122 125 CONECT 131 120 132 242 CONECT 132 131 133 9 CONECT 133 132 CONECT 134 1 CONECT 135 1 CONECT 136 1 CONECT 137 3 CONECT 138 3 CONECT 139 3 CONECT 140 4 CONECT 141 5 CONECT 142 5 CONECT 143 7 CONECT 144 8 CONECT 145 8 CONECT 146 8 CONECT 147 9 CONECT 148 10 CONECT 149 13 CONECT 150 14 CONECT 151 14 CONECT 152 16 CONECT 153 16 CONECT 154 18 CONECT 155 21 CONECT 156 22 CONECT 157 22 CONECT 158 23 CONECT 159 24 CONECT 160 28 CONECT 161 32 CONECT 162 33 CONECT 163 33 CONECT 164 33 CONECT 165 34 CONECT 166 37 CONECT 167 38 CONECT 168 38 CONECT 169 40 CONECT 170 41 CONECT 171 43 CONECT 172 44 CONECT 173 45 CONECT 174 46 CONECT 175 49 CONECT 176 50 CONECT 177 50 CONECT 178 51 CONECT 179 51 CONECT 180 52 CONECT 181 52 CONECT 182 53 CONECT 183 53 CONECT 184 54 CONECT 185 54 CONECT 186 55 CONECT 187 58 CONECT 188 59 CONECT 189 59 CONECT 190 62 CONECT 191 63 CONECT 192 66 CONECT 193 66 CONECT 194 67 CONECT 195 70 CONECT 196 71 CONECT 197 71 CONECT 198 73 CONECT 199 74 CONECT 200 76 CONECT 201 77 CONECT 202 78 CONECT 203 79 CONECT 204 81 CONECT 205 85 CONECT 206 89 CONECT 207 90 CONECT 208 91 CONECT 209 91 CONECT 210 91 CONECT 211 92 CONECT 212 92 CONECT 213 92 CONECT 214 93 CONECT 215 96 CONECT 216 97 CONECT 217 98 CONECT 218 98 CONECT 219 98 CONECT 220 99 CONECT 221 99 CONECT 222 99 CONECT 223 100 CONECT 224 104 CONECT 225 108 CONECT 226 109 CONECT 227 109 CONECT 228 112 CONECT 229 113 CONECT 230 116 CONECT 231 116 CONECT 232 117 CONECT 233 120 CONECT 234 121 CONECT 235 121 CONECT 236 123 CONECT 237 124 CONECT 238 126 CONECT 239 127 CONECT 240 128 CONECT 241 129 CONECT 242 131 MASTER 0 0 0 0 0 0 0 0 242 0 500 0 END SMILES for NP0016986 (Oscillacyclamide A)[H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([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)C2=C([H])SC(=N2)[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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])SC1=N2)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])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0016986 (Oscillacyclamide A)InChI=1S/C87H109N21O22S3/c1-41(2)24-26-130-45(8)72-84(129)101-57(29-48-34-91-53-18-12-10-16-51(48)53)74(119)93-36-67(113)96-60(32-69(116)117)86-104-64(39-132-86)82(127)106-70(42(3)4)83(128)107-71(43(5)6)87-105-63(40-133-87)80(125)99-56(28-47-33-90-52-17-11-9-15-50(47)52)73(118)92-35-66(112)95-59(31-68(114)115)77(122)97-54(19-13-14-25-88)75(120)98-55(27-46-20-22-49(110)23-21-46)76(121)94-44(7)85-103-62(38-131-85)81(126)102-61(37-109)79(124)100-58(30-65(89)111)78(123)108-72/h9-12,15-18,20-24,33-34,38-40,42-45,54-61,70-72,90-91,109-110H,13-14,19,25-32,35-37,88H2,1-8H3,(H2,89,111)(H,92,118)(H,93,119)(H,94,121)(H,95,112)(H,96,113)(H,97,122)(H,98,120)(H,99,125)(H,100,124)(H,101,129)(H,102,126)(H,106,127)(H,107,128)(H,108,123)(H,114,115)(H,116,117)/t44-,45-,54+,55+,56-,57+,58+,59+,60+,61+,70+,71+,72+/m0/s1 3D Structure for NP0016986 (Oscillacyclamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C87H109N21O22S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1897.1300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1895.72182 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-39-(carbamoylmethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis[(1H-indol-3-yl)methyl]-29-methyl-42-[(1S)-1-[(3-methylbut-2-en-1-yl)oxy]ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-bis(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecaazatetracyclo[50.2.1.1^{8,11}.1^{30,33}]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-39-(carbamoylmethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-4,7-diisopropyl-29-methyl-42-[(1S)-1-[(3-methylbut-2-en-1-yl)oxy]ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecaazatetracyclo[50.2.1.1^{8,11}.1^{30,33}]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@H]1NC(=O)[C@H](NC(=O)C2=CSC(=N2)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)C2=CSC(=N2)[C@H](C)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C2=CSC1=N2)[C@H](C)OCC=C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C87H109N21O22S3/c1-41(2)24-26-130-45(8)72-84(129)101-57(29-48-34-91-53-18-12-10-16-51(48)53)74(119)93-36-67(113)96-60(32-69(116)117)86-104-64(39-132-86)82(127)106-70(42(3)4)83(128)107-71(43(5)6)87-105-63(40-133-87)80(125)99-56(28-47-33-90-52-17-11-9-15-50(47)52)73(118)92-35-66(112)95-59(31-68(114)115)77(122)97-54(19-13-14-25-88)75(120)98-55(27-46-20-22-49(110)23-21-46)76(121)94-44(7)85-103-62(38-131-85)81(126)102-61(37-109)79(124)100-58(30-65(89)111)78(123)108-72/h9-12,15-18,20-24,33-34,38-40,42-45,54-61,70-72,90-91,109-110H,13-14,19,25-32,35-37,88H2,1-8H3,(H2,89,111)(H,92,118)(H,93,119)(H,94,121)(H,95,112)(H,96,113)(H,97,122)(H,98,120)(H,99,125)(H,100,124)(H,101,129)(H,102,126)(H,106,127)(H,107,128)(H,108,123)(H,114,115)(H,116,117)/t44-,45-,54+,55+,56-,57+,58+,59+,60+,61+,70+,71+,72+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DECBPJPIDHVROG-LEKXQQIESA-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 | NPA027375 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683709 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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