Showing NP-Card for Saalfelduracin (NP0018374)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 03:01:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:28:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saalfelduracin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saalfelduracin is found in Amycolatopsis and Amycolatopsis saalfeldensis. Saalfelduracin was first documented in 2018 (PMID: 29983054). Based on a literature review very few articles have been published on Saalfelduracin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018374 (Saalfelduracin)
Mrv1652307042107403D
187196 0 0 0 0 999 V2000
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M END
3D MOL for NP0018374 (Saalfelduracin)
RDKit 3D
187196 0 0 0 0 0 0 0 0999 V2000
-0.8412 13.4094 3.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 12.1631 3.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5289 9.8250 2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
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111187 1 0
M END
3D SDF for NP0018374 (Saalfelduracin)
Mrv1652307042107403D
187196 0 0 0 0 999 V2000
-0.8412 13.4094 3.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 12.1631 3.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9020 9.3509 3.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 8.9502 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 9.4665 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 7.5804 1.6463 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2412 6.6862 2.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4365 7.0396 3.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 5.2506 2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 4.3818 3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5470 3.5585 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 2.9195 -0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3067 3.7169 -1.3362 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2587 2.9967 -2.0692 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0039 1.5768 -1.7433 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.5353 1.9730 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 2.0728 -0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9366 2.1732 -4.2825 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.4446 0.5520 2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0418 1.3083 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 2.4182 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 2.0783 2.6381 S 0 0 0 0 0 0 0 0 0 0 0 0
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3.7926 4.5031 -3.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 4.3578 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6885 2.8334 -5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 -2.2360 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4646 -1.6397 -4.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 -0.2237 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6507 2.1929 -4.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3928 0.9565 -5.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -1.2045 -5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9006 -1.6184 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8055 -3.5036 -3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1307 -2.0346 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5425 -1.8760 -4.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4489 -4.3531 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7443 -2.4776 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5089 -5.3398 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6234 -4.7038 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6588 -4.8675 4.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 -3.7175 6.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0310 -3.8337 6.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3404 -2.2728 5.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5846 -3.8049 4.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 -2.2440 4.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5479 -4.5320 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 -3.1490 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -2.1111 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -2.8264 4.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 -3.6855 4.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -2.3632 5.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -0.0160 4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 0.3929 4.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7530 -3.2019 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6913 -6.7150 3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 -7.3494 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9463 -5.8398 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5937 -3.7633 3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9387 -6.8194 3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5232 -5.8047 4.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9530 3.2967 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 -0.0389 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5593 1.1447 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8651 13.0145 6.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
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80 81 1 0 0 0 0
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89 93 1 0 0 0 0
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98 99 1 0 0 0 0
99100 2 0 0 0 0
59101 1 0 0 0 0
101102 2 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
103106 1 0 0 0 0
106107 1 0 0 0 0
14108 2 0 0 0 0
2109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
108 11 1 0 0 0 0
107 15 1 0 0 0 0
99 18 1 0 0 0 0
105101 1 0 0 0 0
106 18 1 0 0 0 0
52 40 1 0 0 0 0
67 63 1 0 0 0 0
82 78 1 0 0 0 0
100 96 1 0 0 0 0
51 43 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
3114 1 0 0 0 0
7115 1 0 0 0 0
7116 1 0 0 0 0
8117 1 0 0 0 0
12118 1 0 0 0 0
15119 1 6 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
17122 1 0 0 0 0
17123 1 0 0 0 0
19124 1 0 0 0 0
23125 1 0 0 0 0
23126 1 0 0 0 0
24127 1 0 0 0 0
28128 1 0 0 0 0
28129 1 0 0 0 0
29130 1 0 0 0 0
33131 1 0 0 0 0
33132 1 0 0 0 0
34133 1 0 0 0 0
37134 1 1 0 0 0
38135 1 0 0 0 0
38136 1 0 0 0 0
38137 1 0 0 0 0
39138 1 0 0 0 0
40139 1 1 0 0 0
41140 1 0 0 0 0
42141 1 0 0 0 0
45142 1 1 0 0 0
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52148 1 1 0 0 0
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58151 1 0 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
59154 1 1 0 0 0
60155 1 0 0 0 0
64156 1 0 0 0 0
68157 1 6 0 0 0
70158 1 0 0 0 0
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71161 1 0 0 0 0
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97183 1 0 0 0 0
104184 1 0 0 0 0
106185 1 6 0 0 0
107186 1 0 0 0 0
111187 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018374
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)[C@]1([H])N([H])[C@]2([H])C3=C([H])SC(=N3)[C@@]3([H])N([H])C(=S)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)[C@@]4([H])N=C(SC4([H])[H])\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)[C@@]2(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])[C@]2([H])C([H])=C([H])C4=C(C([H])=C(N=C4[C@@]2([H])O[H])C(=O)O[C@@]3([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H76N18O18S6/c1-13-36-61-80-42(21-107-61)58(99)86-50(68(12,104)33(11)90)64-82-44(23-110-64)60(106)85-46-32(10)105-66(103)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-43(22-111-67)57(98)84-45(31(9)89)59(100)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(101)102/h13-15,18-20,22-24,30-33,37-38,42,45-46,48-50,70,77,88-91,104H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,100)(H,84,98)(H,85,106)(H,86,99)(H,87,96)(H,101,102)/b36-13+/t24-,30-,31+,32-,33+,37+,38+,42-,45-,46-,48-,49+,50+,68+,69+/m0/s1
> <INCHI_KEY>
AGEJUJRSMSUTBD-JVEFKGINSA-N
> <FORMULA>
C69H76N18O18S6
> <MOLECULAR_WEIGHT>
1637.84
> <EXACT_MASS>
1636.390924723
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
162.89481763899892
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-({2-[(1R,8S,11E,15R,18S,25S,26S,35R,37S,51R,53S,59S)-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <ALOGPS_LOGP>
2.19
> <JCHEM_LOGP>
-4.201689851660801
> <ALOGPS_LOGS>
-5.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.103833808345472
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6892803731596793
> <JCHEM_PKA_STRONGEST_BASIC>
6.785032343243908
> <JCHEM_POLAR_SURFACE_AREA>
539.55
> <JCHEM_REFRACTIVITY>
408.13169999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.61e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({2-[(1R,8S,11E,15R,18S,25S,26S,35R,37S,51R,53S,59S)-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018374 (Saalfelduracin)
RDKit 3D
187196 0 0 0 0 0 0 0 0999 V2000
-0.8412 13.4094 3.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 12.1631 3.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 11.1844 2.7673 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 9.8250 2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 9.3509 3.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 8.9502 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 9.4665 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 7.5804 1.6463 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2412 6.6862 2.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4365 7.0396 3.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 5.2506 2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 4.3818 3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.9455 2.1950 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 3.5585 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 2.9195 -0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3067 3.7169 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 2.9967 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 1.5768 -1.7433 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3926 1.2006 -1.6071 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 1.9730 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 2.0728 -0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9771 2.7028 -2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 3.9189 -2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 2.1732 -4.2825 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2004 0.8269 -4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 0.4586 -5.8434 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018374 (Saalfelduracin)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 -0.841 13.409 3.429 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.213 12.163 3.773 0.00 0.00 C+0 HETATM 3 N UNK 0 -1.196 11.184 2.767 0.00 0.00 N+0 HETATM 4 C UNK 0 -1.529 9.825 2.836 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.902 9.351 3.914 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.451 8.950 1.685 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.040 9.466 0.528 0.00 0.00 C+0 HETATM 8 N UNK 0 -1.782 7.580 1.646 0.00 0.00 N+0 HETATM 9 C UNK 0 -2.241 6.686 2.612 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.437 7.040 3.793 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.520 5.251 2.240 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.059 4.382 3.145 0.00 0.00 C+0 HETATM 13 S UNK 0 -3.185 2.946 2.195 0.00 0.00 S+0 HETATM 14 C UNK 0 -2.547 3.559 0.740 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.349 2.920 -0.619 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.307 3.717 -1.336 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.259 2.997 -2.069 0.00 0.00 C+0 HETATM 18 C UNK 0 0.004 1.577 -1.743 0.00 0.00 C+0 HETATM 19 N UNK 0 1.393 1.201 -1.607 0.00 0.00 N+0 HETATM 20 C UNK 0 2.535 1.973 -1.787 0.00 0.00 C+0 HETATM 21 O UNK 0 3.338 2.073 -0.782 0.00 0.00 O+0 HETATM 22 C UNK 0 2.977 2.703 -2.964 0.00 0.00 C+0 HETATM 23 C UNK 0 3.455 3.919 -2.813 0.00 0.00 C+0 HETATM 24 N UNK 0 2.937 2.173 -4.282 0.00 0.00 N+0 HETATM 25 C UNK 0 3.200 0.827 -4.641 0.00 0.00 C+0 HETATM 26 O UNK 0 2.969 0.459 -5.843 0.00 0.00 O+0 HETATM 27 C UNK 0 3.724 -0.201 -3.743 0.00 0.00 C+0 HETATM 28 C UNK 0 3.222 -1.428 -3.869 0.00 0.00 C+0 HETATM 29 N UNK 0 4.731 0.062 -2.765 0.00 0.00 N+0 HETATM 30 C UNK 0 5.993 0.659 -3.008 0.00 0.00 C+0 HETATM 31 O UNK 0 6.343 1.628 -2.249 0.00 0.00 O+0 HETATM 32 C UNK 0 6.917 0.241 -4.068 0.00 0.00 C+0 HETATM 33 C UNK 0 7.690 1.177 -4.577 0.00 0.00 C+0 HETATM 34 N UNK 0 6.994 -1.096 -4.542 0.00 0.00 N+0 HETATM 35 C UNK 0 7.054 -2.269 -3.749 0.00 0.00 C+0 HETATM 36 O UNK 0 6.232 -3.203 -4.061 0.00 0.00 O+0 HETATM 37 C UNK 0 7.993 -2.459 -2.616 0.00 0.00 C+0 HETATM 38 C UNK 0 9.436 -2.473 -3.069 0.00 0.00 C+0 HETATM 39 N UNK 0 7.620 -3.715 -1.942 0.00 0.00 N+0 HETATM 40 C UNK 0 7.357 -3.490 -0.560 0.00 0.00 C+0 HETATM 41 C UNK 0 8.006 -4.522 0.286 0.00 0.00 C+0 HETATM 42 C UNK 0 7.902 -4.324 1.588 0.00 0.00 C+0 HETATM 43 C UNK 0 6.738 -3.565 2.113 0.00 0.00 C+0 HETATM 44 C UNK 0 6.648 -3.266 3.452 0.00 0.00 C+0 HETATM 45 C UNK 0 7.663 -3.761 4.415 0.00 0.00 C+0 HETATM 46 C UNK 0 7.326 -3.379 5.840 0.00 0.00 C+0 HETATM 47 O UNK 0 8.950 -3.343 4.077 0.00 0.00 O+0 HETATM 48 C UNK 0 5.599 -2.481 3.919 0.00 0.00 C+0 HETATM 49 C UNK 0 4.684 -2.035 2.992 0.00 0.00 C+0 HETATM 50 N UNK 0 4.759 -2.322 1.681 0.00 0.00 N+0 HETATM 51 C UNK 0 5.774 -3.080 1.244 0.00 0.00 C+0 HETATM 52 C UNK 0 5.886 -3.463 -0.194 0.00 0.00 C+0 HETATM 53 O UNK 0 5.142 -2.722 -1.053 0.00 0.00 O+0 HETATM 54 C UNK 0 3.587 -1.151 3.496 0.00 0.00 C+0 HETATM 55 O UNK 0 4.041 -0.358 4.415 0.00 0.00 O+0 HETATM 56 O UNK 0 2.349 -1.232 3.008 0.00 0.00 O+0 HETATM 57 C UNK 0 1.094 -1.666 3.464 0.00 0.00 C+0 HETATM 58 C UNK 0 1.177 -2.672 4.592 0.00 0.00 C+0 HETATM 59 C UNK 0 0.383 -0.448 3.961 0.00 0.00 C+0 HETATM 60 N UNK 0 -0.908 -0.534 4.494 0.00 0.00 N+0 HETATM 61 C UNK 0 -1.629 -1.546 5.151 0.00 0.00 C+0 HETATM 62 S UNK 0 -2.054 -1.323 6.773 0.00 0.00 S+0 HETATM 63 C UNK 0 -2.114 -2.846 4.613 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.807 -4.088 5.203 0.00 0.00 C+0 HETATM 65 S UNK 0 -2.639 -5.178 4.180 0.00 0.00 S+0 HETATM 66 C UNK 0 -3.319 -4.049 3.091 0.00 0.00 C+0 HETATM 67 N UNK 0 -2.879 -2.930 3.558 0.00 0.00 N+0 HETATM 68 C UNK 0 -4.231 -4.157 1.874 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.266 -5.230 2.139 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.702 -6.559 2.527 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.109 -5.410 1.046 0.00 0.00 O+0 HETATM 72 C UNK 0 -6.157 -4.762 3.311 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.206 -5.788 3.593 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.330 -4.587 4.403 0.00 0.00 O+0 HETATM 75 N UNK 0 -3.438 -4.419 0.705 0.00 0.00 N+0 HETATM 76 C UNK 0 -3.611 -3.755 -0.557 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.558 -3.374 -1.144 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.901 -3.499 -1.192 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.159 -4.690 -2.132 0.00 0.00 C+0 HETATM 80 S UNK 0 -6.220 -3.808 -3.363 0.00 0.00 S+0 HETATM 81 C UNK 0 -5.962 -2.182 -2.659 0.00 0.00 C+0 HETATM 82 N UNK 0 -4.796 -2.331 -2.052 0.00 0.00 N+0 HETATM 83 C UNK 0 -6.749 -0.992 -2.676 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.087 -1.160 -2.586 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.658 -2.528 -2.480 0.00 0.00 C+0 HETATM 86 N UNK 0 -6.288 0.344 -2.763 0.00 0.00 N+0 HETATM 87 C UNK 0 -5.311 0.919 -3.583 0.00 0.00 C+0 HETATM 88 O UNK 0 -4.300 1.408 -2.951 0.00 0.00 O+0 HETATM 89 C UNK 0 -5.250 1.062 -5.047 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.572 -0.216 -5.810 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.486 -1.257 -5.652 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.761 -0.796 -5.426 0.00 0.00 O+0 HETATM 93 N UNK 0 -4.042 1.707 -5.495 0.00 0.00 N+0 HETATM 94 C UNK 0 -2.764 1.193 -5.754 0.00 0.00 C+0 HETATM 95 O UNK 0 -2.323 1.227 -6.991 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.786 0.593 -4.816 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.224 -0.687 -4.954 0.00 0.00 C+0 HETATM 98 S UNK 0 -0.183 -0.760 -3.599 0.00 0.00 S+0 HETATM 99 C UNK 0 -0.497 0.785 -2.944 0.00 0.00 C+0 HETATM 100 N UNK 0 -1.362 1.260 -3.778 0.00 0.00 N+0 HETATM 101 C UNK 0 0.445 0.552 2.836 0.00 0.00 C+0 HETATM 102 N UNK 0 -0.147 0.404 1.685 0.00 0.00 N+0 HETATM 103 C UNK 0 -0.042 1.308 0.755 0.00 0.00 C+0 HETATM 104 C UNK 0 0.718 2.418 1.043 0.00 0.00 C+0 HETATM 105 S UNK 0 1.226 2.078 2.638 0.00 0.00 S+0 HETATM 106 C UNK 0 -0.772 1.065 -0.555 0.00 0.00 C+0 HETATM 107 N UNK 0 -2.106 1.535 -0.505 0.00 0.00 N+0 HETATM 108 N UNK 0 -2.273 4.812 1.048 0.00 0.00 N+0 HETATM 109 C UNK 0 -1.585 11.984 5.154 0.00 0.00 C+0 HETATM 110 O UNK 0 -1.956 10.929 5.686 0.00 0.00 O+0 HETATM 111 O UNK 0 -1.542 13.093 6.048 0.00 0.00 O+0 HETATM 112 H UNK 0 -0.841 14.173 4.158 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.554 13.601 2.423 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.871 11.581 1.813 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.980 8.816 -0.338 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.775 10.474 0.424 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.658 7.117 0.666 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.341 4.545 4.200 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.325 3.080 -1.120 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.824 4.448 -0.616 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.823 4.431 -2.052 0.00 0.00 H+0 HETATM 122 H UNK 0 0.725 3.544 -1.926 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.428 3.153 -3.186 0.00 0.00 H+0 HETATM 124 H UNK 0 1.526 0.176 -1.321 0.00 0.00 H+0 HETATM 125 H UNK 0 3.793 4.503 -3.635 0.00 0.00 H+0 HETATM 126 H UNK 0 3.522 4.358 -1.835 0.00 0.00 H+0 HETATM 127 H UNK 0 2.688 2.833 -5.071 0.00 0.00 H+0 HETATM 128 H UNK 0 3.561 -2.236 -3.238 0.00 0.00 H+0 HETATM 129 H UNK 0 2.465 -1.640 -4.618 0.00 0.00 H+0 HETATM 130 H UNK 0 4.497 -0.224 -1.765 0.00 0.00 H+0 HETATM 131 H UNK 0 7.651 2.193 -4.239 0.00 0.00 H+0 HETATM 132 H UNK 0 8.393 0.957 -5.359 0.00 0.00 H+0 HETATM 133 H UNK 0 7.007 -1.204 -5.601 0.00 0.00 H+0 HETATM 134 H UNK 0 7.901 -1.618 -1.885 0.00 0.00 H+0 HETATM 135 H UNK 0 9.806 -3.504 -3.260 0.00 0.00 H+0 HETATM 136 H UNK 0 10.131 -2.035 -2.322 0.00 0.00 H+0 HETATM 137 H UNK 0 9.543 -1.876 -4.003 0.00 0.00 H+0 HETATM 138 H UNK 0 8.449 -4.353 -2.083 0.00 0.00 H+0 HETATM 139 H UNK 0 7.744 -2.478 -0.238 0.00 0.00 H+0 HETATM 140 H UNK 0 8.509 -5.340 -0.144 0.00 0.00 H+0 HETATM 141 H UNK 0 8.623 -4.704 2.266 0.00 0.00 H+0 HETATM 142 H UNK 0 7.659 -4.867 4.364 0.00 0.00 H+0 HETATM 143 H UNK 0 6.319 -3.717 6.149 0.00 0.00 H+0 HETATM 144 H UNK 0 8.031 -3.834 6.565 0.00 0.00 H+0 HETATM 145 H UNK 0 7.340 -2.273 5.913 0.00 0.00 H+0 HETATM 146 H UNK 0 9.585 -3.805 4.667 0.00 0.00 H+0 HETATM 147 H UNK 0 5.534 -2.244 4.996 0.00 0.00 H+0 HETATM 148 H UNK 0 5.548 -4.532 -0.250 0.00 0.00 H+0 HETATM 149 H UNK 0 4.232 -3.149 -1.135 0.00 0.00 H+0 HETATM 150 H UNK 0 0.594 -2.111 2.567 0.00 0.00 H+0 HETATM 151 H UNK 0 2.235 -2.826 4.922 0.00 0.00 H+0 HETATM 152 H UNK 0 0.872 -3.686 4.217 0.00 0.00 H+0 HETATM 153 H UNK 0 0.642 -2.363 5.510 0.00 0.00 H+0 HETATM 154 H UNK 0 1.143 -0.016 4.716 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.472 0.393 4.412 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.206 -4.306 6.083 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.753 -3.202 1.760 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.710 -6.767 2.069 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.691 -6.715 3.628 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.375 -7.349 2.135 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.946 -5.840 1.320 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.594 -3.763 3.064 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.135 -5.479 3.027 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.939 -6.819 3.319 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.523 -5.805 4.662 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.598 -3.835 4.988 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.689 -5.147 0.802 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.744 -3.293 -0.525 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.774 -5.461 -1.677 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.219 -5.012 -2.577 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.782 -0.319 -2.583 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.067 -3.132 -1.741 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.689 -2.483 -2.083 0.00 0.00 H+0 HETATM 174 H UNK 0 -8.699 -3.029 -3.457 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.796 0.996 -2.053 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.106 1.748 -5.402 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.673 0.093 -6.871 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.906 -2.264 -5.856 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.704 -1.047 -6.387 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.043 -1.205 -4.630 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.516 -0.260 -5.802 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.133 2.771 -5.686 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.395 -1.435 -5.726 0.00 0.00 H+0 HETATM 184 H UNK 0 0.953 3.297 0.430 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.793 -0.039 -0.660 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.559 1.145 0.349 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.865 13.014 6.987 0.00 0.00 H+0 CONECT 1 2 112 113 CONECT 2 1 3 109 CONECT 3 2 4 114 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 115 116 CONECT 8 6 9 117 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 108 CONECT 12 11 13 118 CONECT 13 12 14 CONECT 14 13 15 108 CONECT 15 14 16 107 119 CONECT 16 15 17 120 121 CONECT 17 16 18 122 123 CONECT 18 17 19 99 106 CONECT 19 18 20 124 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 125 126 CONECT 24 22 25 127 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 128 129 CONECT 29 27 30 130 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 131 132 CONECT 34 32 35 133 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 134 CONECT 38 37 135 136 137 CONECT 39 37 40 138 CONECT 40 39 41 52 139 CONECT 41 40 42 140 CONECT 42 41 43 141 CONECT 43 42 44 51 CONECT 44 43 45 48 CONECT 45 44 46 47 142 CONECT 46 45 143 144 145 CONECT 47 45 146 CONECT 48 44 49 147 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 43 CONECT 52 51 53 40 148 CONECT 53 52 149 CONECT 54 49 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 59 150 CONECT 58 57 151 152 153 CONECT 59 57 60 101 154 CONECT 60 59 61 155 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 67 CONECT 64 63 65 156 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 63 CONECT 68 66 69 75 157 CONECT 69 68 70 71 72 CONECT 70 69 158 159 160 CONECT 71 69 161 CONECT 72 69 73 74 162 CONECT 73 72 163 164 165 CONECT 74 72 166 CONECT 75 68 76 167 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 82 168 CONECT 79 78 80 169 170 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 78 CONECT 83 81 84 86 CONECT 84 83 85 171 CONECT 85 84 172 173 174 CONECT 86 83 87 175 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 93 176 CONECT 90 89 91 92 177 CONECT 91 90 178 179 180 CONECT 92 90 181 CONECT 93 89 94 182 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 100 CONECT 97 96 98 183 CONECT 98 97 99 CONECT 99 98 100 18 CONECT 100 99 96 CONECT 101 59 102 105 CONECT 102 101 103 CONECT 103 102 104 106 CONECT 104 103 105 184 CONECT 105 104 101 CONECT 106 103 107 18 185 CONECT 107 106 15 186 CONECT 108 14 11 CONECT 109 2 110 111 CONECT 110 109 CONECT 111 109 187 CONECT 112 1 CONECT 113 1 CONECT 114 3 CONECT 115 7 CONECT 116 7 CONECT 117 8 CONECT 118 12 CONECT 119 15 CONECT 120 16 CONECT 121 16 CONECT 122 17 CONECT 123 17 CONECT 124 19 CONECT 125 23 CONECT 126 23 CONECT 127 24 CONECT 128 28 CONECT 129 28 CONECT 130 29 CONECT 131 33 CONECT 132 33 CONECT 133 34 CONECT 134 37 CONECT 135 38 CONECT 136 38 CONECT 137 38 CONECT 138 39 CONECT 139 40 CONECT 140 41 CONECT 141 42 CONECT 142 45 CONECT 143 46 CONECT 144 46 CONECT 145 46 CONECT 146 47 CONECT 147 48 CONECT 148 52 CONECT 149 53 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 58 CONECT 154 59 CONECT 155 60 CONECT 156 64 CONECT 157 68 CONECT 158 70 CONECT 159 70 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 73 CONECT 165 73 CONECT 166 74 CONECT 167 75 CONECT 168 78 CONECT 169 79 CONECT 170 79 CONECT 171 84 CONECT 172 85 CONECT 173 85 CONECT 174 85 CONECT 175 86 CONECT 176 89 CONECT 177 90 CONECT 178 91 CONECT 179 91 CONECT 180 91 CONECT 181 92 CONECT 182 93 CONECT 183 97 CONECT 184 104 CONECT 185 106 CONECT 186 107 CONECT 187 111 MASTER 0 0 0 0 0 0 0 0 187 0 392 0 END SMILES for NP0018374 (Saalfelduracin)[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)[C@]1([H])N([H])[C@]2([H])C3=C([H])SC(=N3)[C@@]3([H])N([H])C(=S)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)[C@@]4([H])N=C(SC4([H])[H])\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)[C@@]2(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])[C@]2([H])C([H])=C([H])C4=C(C([H])=C(N=C4[C@@]2([H])O[H])C(=O)O[C@@]3([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0018374 (Saalfelduracin)InChI=1S/C69H76N18O18S6/c1-13-36-61-80-42(21-107-61)58(99)86-50(68(12,104)33(11)90)64-82-44(23-110-64)60(106)85-46-32(10)105-66(103)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-43(22-111-67)57(98)84-45(31(9)89)59(100)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(101)102/h13-15,18-20,22-24,30-33,37-38,42,45-46,48-50,70,77,88-91,104H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,100)(H,84,98)(H,85,106)(H,86,99)(H,87,96)(H,101,102)/b36-13+/t24-,30-,31+,32-,33+,37+,38+,42-,45-,46-,48-,49+,50+,68+,69+/m0/s1 3D Structure for NP0018374 (Saalfelduracin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H76N18O18S6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1637.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1636.39092 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[2-({2-[(1R,8S,11E,15R,18S,25S,26S,35R,37S,51R,53S,59S)-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[2-({2-[(1R,8S,11E,15R,18S,25S,26S,35R,37S,51R,53S,59S)-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C1\NC(=O)[C@@H](NC(=O)C2=CSC(=N2)[C@@]23CC[C@@H](N[C@@H]2C2=CSC(=N2)[C@@H](NC(=S)C2=CSC(=N2)[C@@H](NC(=O)[C@@H]2CSC1=N2)[C@](C)(O)[C@@H](C)O)[C@H](C)OC(=O)C1=CC([C@H](C)O)=C2C=C[C@@H](N[C@@H](C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N3)[C@H](O)C2=N1)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H76N18O18S6/c1-13-36-61-80-42(21-107-61)58(99)86-50(68(12,104)33(11)90)64-82-44(23-110-64)60(106)85-46-32(10)105-66(103)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-43(22-111-67)57(98)84-45(31(9)89)59(100)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(101)102/h13-15,18-20,22-24,30-33,37-38,42,45-46,48-50,70,77,88-91,104H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,100)(H,84,98)(H,85,106)(H,86,99)(H,87,96)(H,101,102)/b36-13+/t24-,30-,31+,32-,33+,37+,38+,42-,45-,46-,48-,49+,50+,68+,69+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AGEJUJRSMSUTBD-JVEFKGINSA-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 | NPA024654 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720569 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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