Showing NP-Card for SQ-02-S-L1 (NP0004159)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:39:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004159 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SQ-02-S-L1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SQ-02-S-L1 is found in Stachybotrys. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004159 (SQ-02-S-L1)
Mrv1652307012117503D
144153 0 0 0 0 999 V2000
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M END
3D MOL for NP0004159 (SQ-02-S-L1)
RDKit 3D
144153 0 0 0 0 0 0 0 0999 V2000
-10.3947 -2.8947 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004159 (SQ-02-S-L1)
Mrv1652307012117503D
144153 0 0 0 0 999 V2000
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46112 1 0 0 0 0
47113 1 0 0 0 0
47114 1 0 0 0 0
48115 1 1 0 0 0
49116 1 0 0 0 0
49117 1 0 0 0 0
49118 1 0 0 0 0
51119 1 0 0 0 0
51120 1 0 0 0 0
51121 1 0 0 0 0
52122 1 0 0 0 0
52123 1 0 0 0 0
57124 1 0 0 0 0
60125 1 0 0 0 0
60126 1 0 0 0 0
62127 1 0 0 0 0
62128 1 0 0 0 0
62129 1 0 0 0 0
63130 1 1 0 0 0
64131 1 0 0 0 0
64132 1 0 0 0 0
64133 1 0 0 0 0
65134 1 0 0 0 0
65135 1 0 0 0 0
66136 1 0 0 0 0
66137 1 0 0 0 0
67138 1 1 0 0 0
69139 1 0 0 0 0
69140 1 0 0 0 0
69141 1 0 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
70144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004159
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]2(O3)C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]2(O3)C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H74N2O12/c1-29-14-16-42-51(5,6)44(67-31(3)59)18-20-55(42)53(29,9)25-35-40(61)23-33-37(46(35)69-55)27-57(48(33)63)22-12-11-13-39(50(65)66)58-28-38-34(49(58)64)24-41(62)36-26-54(10)30(2)15-17-43-52(7,8)45(68-32(4)60)19-21-56(43,54)70-47(36)38/h23-24,29-30,39,42-45,61-62H,11-22,25-28H2,1-10H3,(H,65,66)/t29-,30-,39+,42-,43-,44-,45-,53+,54+,55+,56-/m0/s1
> <INCHI_KEY>
MAVPMSYXHOEOLG-BHVCOPGFSA-N
> <FORMULA>
C56H74N2O12
> <MOLECULAR_WEIGHT>
967.21
> <EXACT_MASS>
966.524175831
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
107.71360830531944
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-6-[(1R,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-6-yl]-2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid
> <ALOGPS_LOGP>
6.61
> <JCHEM_LOGP>
8.424134314333337
> <ALOGPS_LOGS>
-6.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.753613032007445
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.089888224428852
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2608412373501374
> <JCHEM_POLAR_SURFACE_AREA>
189.44
> <JCHEM_REFRACTIVITY>
260.2165000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.21e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-[(1R,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-6-yl]-2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004159 (SQ-02-S-L1)
RDKit 3D
144153 0 0 0 0 0 0 0 0999 V2000
-10.3947 -2.8947 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4291 1.4021 0.6166 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0705 1.5297 1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2308 4.9199 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 6.1474 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2877 3.5574 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 2.4405 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 1.2613 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 1.6973 -0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.9799 -1.6264 -3.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -2.1936 -2.3572 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.6757 -3.5608 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 -4.5122 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1321 -4.4366 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3414 -5.4287 2.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0033 -3.3964 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 -2.4465 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5839 -1.3486 -0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6774 -1.2228 0.5567 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1462 -0.5231 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5356 0.7848 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4509 1.6311 0.4949 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6783 2.6810 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 4.0080 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0783 5.0595 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8559 4.3513 1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1563 0.8475 -0.6191 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2839 1.7544 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2428 0.5263 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7755 -0.3384 0.0307 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.5360 -1.9948 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6168 -2.4857 1.3141 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0906 -3.8824 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2310 -2.5851 0.7907 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.2749 -3.3180 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 -3.3602 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1669 2.5619 1.9656 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8747 3.8654 2.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1997 1.5096 1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5749 0.2517 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0954 0.2929 1.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5270 -1.0809 1.0691 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3940 -2.1032 1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1475 -1.1829 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8033 -3.8840 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8820 0.9578 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 1.5083 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3637 -1.8305 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4076 0.2916 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -0.3351 -3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5133 -2.4579 -4.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 -1.1642 -4.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 -0.6300 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 -1.4863 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 -5.3108 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 -5.4633 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9165 -0.2668 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3236 -1.0653 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 0.5789 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2895 1.3626 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2333 2.0508 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7457 5.7051 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 5.7132 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2966 4.6594 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9247 2.7860 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6810 1.3456 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1135 1.7804 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1672 0.6103 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4051 1.3106 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4959 -0.4312 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3108 0.0582 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5511 -1.4876 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5846 -0.2288 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0901 -2.7757 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3172 -1.3776 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6815 -1.8781 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -3.9368 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7718 -4.1402 2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7317 -4.6304 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7404 -2.9771 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3306 -3.6834 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6145 -4.3750 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1312 -2.8723 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4663 -1.0551 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3496 4.0915 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3610 -0.6797 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1295 -0.9059 2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
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26 27 2 0
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28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
32 33 1 0
34 33 1 6
34 35 1 0
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38 39 1 0
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39 41 2 0
37 42 1 0
42 43 1 6
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42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 6
50 52 1 0
27 53 1 0
53 54 2 0
19 55 1 0
55 56 2 0
55 57 1 0
18 58 1 0
58 59 2 0
11 60 1 0
60 61 1 0
61 62 1 6
61 63 1 0
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67 68 1 0
68 69 1 1
68 70 1 0
68 5 1 0
61 8 1 0
67 8 1 0
16 10 1 0
53 24 1 0
58 15 1 0
32 26 1 0
45 34 1 0
52 31 1 0
50 34 1 0
1 71 1 0
1 72 1 0
1 73 1 0
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17 82 1 0
19 83 1 6
20 84 1 0
20 85 1 0
21 86 1 0
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22 88 1 0
22 89 1 0
23 90 1 0
23 91 1 0
25 92 1 0
25 93 1 0
28 94 1 0
30 95 1 0
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36 99 1 0
37100 1 1
40101 1 0
40102 1 0
40103 1 0
43104 1 0
43105 1 0
43106 1 0
44107 1 0
44108 1 0
44109 1 0
45110 1 1
46111 1 0
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48115 1 1
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51119 1 0
51120 1 0
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52122 1 0
52123 1 0
57124 1 0
60125 1 0
60126 1 0
62127 1 0
62128 1 0
62129 1 0
63130 1 1
64131 1 0
64132 1 0
64133 1 0
65134 1 0
65135 1 0
66136 1 0
66137 1 0
67138 1 1
69139 1 0
69140 1 0
69141 1 0
70142 1 0
70143 1 0
70144 1 0
M END
PDB for NP0004159 (SQ-02-S-L1)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 -10.395 -2.895 -2.293 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.038 -2.770 -1.686 0.00 0.00 C+0 HETATM 3 O UNK 0 -8.186 -3.667 -1.777 0.00 0.00 O+0 HETATM 4 O UNK 0 -8.723 -1.608 -0.998 0.00 0.00 O+0 HETATM 5 C UNK 0 -7.487 -1.374 -0.390 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.764 -0.261 -1.128 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.393 1.080 -0.851 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.429 1.402 0.617 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.071 1.530 1.070 0.00 0.00 O+0 HETATM 10 C UNK 0 -5.283 2.601 0.612 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.934 3.817 0.591 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.231 4.920 0.144 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.900 6.147 0.127 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.926 4.775 -0.260 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.288 3.557 -0.234 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.973 2.441 0.213 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.089 1.261 0.211 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.855 1.697 -0.414 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.717 0.877 -0.799 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.126 -0.295 -1.601 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.070 -1.225 -2.073 0.00 0.00 C+0 HETATM 22 C UNK 0 0.952 -0.652 -2.987 0.00 0.00 C+0 HETATM 23 C UNK 0 1.980 -1.626 -3.431 0.00 0.00 C+0 HETATM 24 N UNK 0 2.799 -2.194 -2.357 0.00 0.00 N+0 HETATM 25 C UNK 0 4.049 -1.618 -1.882 0.00 0.00 C+0 HETATM 26 C UNK 0 4.563 -2.535 -0.813 0.00 0.00 C+0 HETATM 27 C UNK 0 3.676 -3.561 -0.635 0.00 0.00 C+0 HETATM 28 C UNK 0 3.964 -4.512 0.319 0.00 0.00 C+0 HETATM 29 C UNK 0 5.132 -4.437 1.089 0.00 0.00 C+0 HETATM 30 O UNK 0 5.341 -5.429 2.022 0.00 0.00 O+0 HETATM 31 C UNK 0 6.003 -3.396 0.887 0.00 0.00 C+0 HETATM 32 C UNK 0 5.730 -2.446 -0.055 0.00 0.00 C+0 HETATM 33 O UNK 0 6.584 -1.349 -0.317 0.00 0.00 O+0 HETATM 34 C UNK 0 7.677 -1.223 0.557 0.00 0.00 C+0 HETATM 35 C UNK 0 7.146 -0.523 1.789 0.00 0.00 C+0 HETATM 36 C UNK 0 6.536 0.785 1.319 0.00 0.00 C+0 HETATM 37 C UNK 0 7.451 1.631 0.495 0.00 0.00 C+0 HETATM 38 O UNK 0 6.678 2.681 -0.049 0.00 0.00 O+0 HETATM 39 C UNK 0 6.929 4.008 0.245 0.00 0.00 C+0 HETATM 40 C UNK 0 6.078 5.059 -0.357 0.00 0.00 C+0 HETATM 41 O UNK 0 7.856 4.351 1.008 0.00 0.00 O+0 HETATM 42 C UNK 0 8.156 0.848 -0.619 0.00 0.00 C+0 HETATM 43 C UNK 0 9.284 1.754 -1.116 0.00 0.00 C+0 HETATM 44 C UNK 0 7.243 0.526 -1.757 0.00 0.00 C+0 HETATM 45 C UNK 0 8.775 -0.338 0.031 0.00 0.00 C+0 HETATM 46 C UNK 0 9.842 -1.034 -0.735 0.00 0.00 C+0 HETATM 47 C UNK 0 10.536 -1.995 0.226 0.00 0.00 C+0 HETATM 48 C UNK 0 9.617 -2.486 1.314 0.00 0.00 C+0 HETATM 49 C UNK 0 10.091 -3.882 1.714 0.00 0.00 C+0 HETATM 50 C UNK 0 8.231 -2.585 0.791 0.00 0.00 C+0 HETATM 51 C UNK 0 8.274 -3.410 -0.482 0.00 0.00 C+0 HETATM 52 C UNK 0 7.275 -3.318 1.710 0.00 0.00 C+0 HETATM 53 C UNK 0 2.579 -3.360 -1.588 0.00 0.00 C+0 HETATM 54 O UNK 0 1.620 -4.158 -1.650 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.035 0.374 0.460 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.502 0.611 1.575 0.00 0.00 O+0 HETATM 57 O UNK 0 1.121 -0.354 0.319 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.962 3.083 -0.624 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.075 3.854 -1.079 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.319 3.887 1.076 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.176 2.699 0.808 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.020 3.055 -0.421 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.167 2.562 1.966 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.875 3.865 2.196 0.00 0.00 C+0 HETATM 65 C UNK 0 -10.200 1.510 1.662 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.575 0.252 1.160 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.095 0.293 1.351 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.527 -1.081 1.069 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.394 -2.103 1.781 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.147 -1.183 1.654 0.00 0.00 C+0 HETATM 71 H UNK 0 -10.803 -3.884 -1.998 0.00 0.00 H+0 HETATM 72 H UNK 0 -10.342 -2.776 -3.397 0.00 0.00 H+0 HETATM 73 H UNK 0 -11.076 -2.122 -1.930 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.856 -2.289 -0.557 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.704 -0.315 -0.890 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.864 -0.471 -2.211 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.394 1.126 -1.334 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.768 1.838 -1.360 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.385 6.941 -0.200 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.383 5.635 -0.609 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.555 0.425 -0.299 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.882 0.958 1.277 0.00 0.00 H+0 HETATM 83 H UNK 0 0.005 1.508 -1.324 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.825 -0.906 -0.961 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.767 -0.015 -2.487 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.618 -2.026 -2.669 0.00 0.00 H+0 HETATM 87 H UNK 0 0.364 -1.831 -1.224 0.00 0.00 H+0 HETATM 88 H UNK 0 1.408 0.292 -2.620 0.00 0.00 H+0 HETATM 89 H UNK 0 0.394 -0.335 -3.922 0.00 0.00 H+0 HETATM 90 H UNK 0 1.513 -2.458 -4.030 0.00 0.00 H+0 HETATM 91 H UNK 0 2.707 -1.164 -4.143 0.00 0.00 H+0 HETATM 92 H UNK 0 3.777 -0.630 -1.413 0.00 0.00 H+0 HETATM 93 H UNK 0 4.780 -1.486 -2.692 0.00 0.00 H+0 HETATM 94 H UNK 0 3.247 -5.311 0.440 0.00 0.00 H+0 HETATM 95 H UNK 0 6.128 -5.463 2.615 0.00 0.00 H+0 HETATM 96 H UNK 0 7.917 -0.267 2.530 0.00 0.00 H+0 HETATM 97 H UNK 0 6.324 -1.065 2.291 0.00 0.00 H+0 HETATM 98 H UNK 0 5.607 0.579 0.717 0.00 0.00 H+0 HETATM 99 H UNK 0 6.290 1.363 2.235 0.00 0.00 H+0 HETATM 100 H UNK 0 8.233 2.051 1.148 0.00 0.00 H+0 HETATM 101 H UNK 0 6.746 5.705 -0.993 0.00 0.00 H+0 HETATM 102 H UNK 0 5.600 5.713 0.404 0.00 0.00 H+0 HETATM 103 H UNK 0 5.297 4.659 -1.036 0.00 0.00 H+0 HETATM 104 H UNK 0 8.925 2.786 -1.311 0.00 0.00 H+0 HETATM 105 H UNK 0 9.681 1.346 -2.062 0.00 0.00 H+0 HETATM 106 H UNK 0 10.114 1.780 -0.388 0.00 0.00 H+0 HETATM 107 H UNK 0 6.167 0.610 -1.500 0.00 0.00 H+0 HETATM 108 H UNK 0 7.405 1.311 -2.554 0.00 0.00 H+0 HETATM 109 H UNK 0 7.496 -0.431 -2.245 0.00 0.00 H+0 HETATM 110 H UNK 0 9.311 0.058 0.951 0.00 0.00 H+0 HETATM 111 H UNK 0 9.551 -1.488 -1.686 0.00 0.00 H+0 HETATM 112 H UNK 0 10.585 -0.229 -1.025 0.00 0.00 H+0 HETATM 113 H UNK 0 11.090 -2.776 -0.299 0.00 0.00 H+0 HETATM 114 H UNK 0 11.317 -1.378 0.756 0.00 0.00 H+0 HETATM 115 H UNK 0 9.681 -1.878 2.241 0.00 0.00 H+0 HETATM 116 H UNK 0 11.214 -3.937 1.662 0.00 0.00 H+0 HETATM 117 H UNK 0 9.772 -4.140 2.732 0.00 0.00 H+0 HETATM 118 H UNK 0 9.732 -4.630 0.985 0.00 0.00 H+0 HETATM 119 H UNK 0 7.740 -2.977 -1.326 0.00 0.00 H+0 HETATM 120 H UNK 0 7.802 -4.431 -0.341 0.00 0.00 H+0 HETATM 121 H UNK 0 9.331 -3.683 -0.773 0.00 0.00 H+0 HETATM 122 H UNK 0 7.614 -4.375 1.841 0.00 0.00 H+0 HETATM 123 H UNK 0 7.131 -2.872 2.684 0.00 0.00 H+0 HETATM 124 H UNK 0 1.466 -1.055 0.961 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.350 4.091 2.191 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.752 4.824 0.623 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.426 4.087 -0.201 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.831 2.350 -0.603 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.370 3.190 -1.311 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.591 2.316 2.894 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.913 4.041 3.307 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.963 3.800 1.915 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.389 4.751 1.784 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.980 1.919 1.008 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.698 1.285 2.651 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.986 -0.634 1.732 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.889 0.079 0.126 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.910 0.463 2.445 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.638 -1.727 2.796 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.763 -3.037 1.897 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.265 -2.433 1.196 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.859 -2.278 1.662 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.361 -0.680 1.089 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.130 -0.906 2.748 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 68 74 CONECT 6 5 7 75 76 CONECT 7 6 8 77 78 CONECT 8 7 9 61 67 CONECT 9 8 10 CONECT 10 9 11 16 CONECT 11 10 12 60 CONECT 12 11 13 14 CONECT 13 12 79 CONECT 14 12 15 80 CONECT 15 14 16 58 CONECT 16 15 17 10 CONECT 17 16 18 81 82 CONECT 18 17 19 58 CONECT 19 18 20 55 83 CONECT 20 19 21 84 85 CONECT 21 20 22 86 87 CONECT 22 21 23 88 89 CONECT 23 22 24 90 91 CONECT 24 23 25 53 CONECT 25 24 26 92 93 CONECT 26 25 27 32 CONECT 27 26 28 53 CONECT 28 27 29 94 CONECT 29 28 30 31 CONECT 30 29 95 CONECT 31 29 32 52 CONECT 32 31 33 26 CONECT 33 32 34 CONECT 34 33 35 45 50 CONECT 35 34 36 96 97 CONECT 36 35 37 98 99 CONECT 37 36 38 42 100 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 101 102 103 CONECT 41 39 CONECT 42 37 43 44 45 CONECT 43 42 104 105 106 CONECT 44 42 107 108 109 CONECT 45 42 46 34 110 CONECT 46 45 47 111 112 CONECT 47 46 48 113 114 CONECT 48 47 49 50 115 CONECT 49 48 116 117 118 CONECT 50 48 51 52 34 CONECT 51 50 119 120 121 CONECT 52 50 31 122 123 CONECT 53 27 54 24 CONECT 54 53 CONECT 55 19 56 57 CONECT 56 55 CONECT 57 55 124 CONECT 58 18 59 15 CONECT 59 58 CONECT 60 11 61 125 126 CONECT 61 60 62 63 8 CONECT 62 61 127 128 129 CONECT 63 61 64 65 130 CONECT 64 63 131 132 133 CONECT 65 63 66 134 135 CONECT 66 65 67 136 137 CONECT 67 66 68 8 138 CONECT 68 67 69 70 5 CONECT 69 68 139 140 141 CONECT 70 68 142 143 144 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 5 CONECT 75 6 CONECT 76 6 CONECT 77 7 CONECT 78 7 CONECT 79 13 CONECT 80 14 CONECT 81 17 CONECT 82 17 CONECT 83 19 CONECT 84 20 CONECT 85 20 CONECT 86 21 CONECT 87 21 CONECT 88 22 CONECT 89 22 CONECT 90 23 CONECT 91 23 CONECT 92 25 CONECT 93 25 CONECT 94 28 CONECT 95 30 CONECT 96 35 CONECT 97 35 CONECT 98 36 CONECT 99 36 CONECT 100 37 CONECT 101 40 CONECT 102 40 CONECT 103 40 CONECT 104 43 CONECT 105 43 CONECT 106 43 CONECT 107 44 CONECT 108 44 CONECT 109 44 CONECT 110 45 CONECT 111 46 CONECT 112 46 CONECT 113 47 CONECT 114 47 CONECT 115 48 CONECT 116 49 CONECT 117 49 CONECT 118 49 CONECT 119 51 CONECT 120 51 CONECT 121 51 CONECT 122 52 CONECT 123 52 CONECT 124 57 CONECT 125 60 CONECT 126 60 CONECT 127 62 CONECT 128 62 CONECT 129 62 CONECT 130 63 CONECT 131 64 CONECT 132 64 CONECT 133 64 CONECT 134 65 CONECT 135 65 CONECT 136 66 CONECT 137 66 CONECT 138 67 CONECT 139 69 CONECT 140 69 CONECT 141 69 CONECT 142 70 CONECT 143 70 CONECT 144 70 MASTER 0 0 0 0 0 0 0 0 144 0 306 0 END SMILES for NP0004159 (SQ-02-S-L1)[H]OC(=O)[C@]([H])(N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]2(O3)C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]2(O3)C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C1([H])[H] INCHI for NP0004159 (SQ-02-S-L1)InChI=1S/C56H74N2O12/c1-29-14-16-42-51(5,6)44(67-31(3)59)18-20-55(42)53(29,9)25-35-40(61)23-33-37(46(35)69-55)27-57(48(33)63)22-12-11-13-39(50(65)66)58-28-38-34(49(58)64)24-41(62)36-26-54(10)30(2)15-17-43-52(7,8)45(68-32(4)60)19-21-56(43,54)70-47(36)38/h23-24,29-30,39,42-45,61-62H,11-22,25-28H2,1-10H3,(H,65,66)/t29-,30-,39+,42-,43-,44-,45-,53+,54+,55+,56-/m0/s1 3D Structure for NP0004159 (SQ-02-S-L1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H74N2O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 967.2100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 966.52418 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-6-[(1R,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-6-yl]-2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-6-[(1R,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-6-yl]-2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1CC[C@H]2C(C)(C)[C@H](CC[C@@]22OC3=C4CN(CCCCC(N5CC6=C7O[C@@]89CC[C@H](OC(C)=O)C(C)(C)[C@@H]8CC[C@H](C)[C@@]9(C)CC7=C(O)C=C6C5=O)C(O)=O)C(=O)C4=CC(O)=C3C[C@]12C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H74N2O12/c1-29-14-16-42-51(5,6)44(67-31(3)59)18-20-55(42)53(29,9)25-35-40(61)23-33-37(46(35)69-55)27-57(48(33)63)22-12-11-13-39(50(65)66)58-28-38-34(49(58)64)24-41(62)36-26-54(10)30(2)15-17-43-52(7,8)45(68-32(4)60)19-21-56(43,54)70-47(36)38/h23-24,29-30,39,42-45,61-62H,11-22,25-28H2,1-10H3,(H,65,66)/t29-,30-,39?,42-,43-,44-,45-,53+,54+,55+,56-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MAVPMSYXHOEOLG-BHVCOPGFSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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