Showing NP-Card for FR-134043 (NP0003239)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003239 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | FR-134043 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | FR-134043 is found in Streptomyces and Streptomyces resistomycificus. Based on a literature review very few articles have been published on N-[(1S,21Z,24S,27R)-29-benzyl-21-ethylidene-10,16,19,22,27,32-hexahydroxy-31,37-dimethyl-30,35,38-trioxo-34-(propan-2-yl)-5,6-bis(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1²⁴,²⁸.0³,⁸]Octatriaconta-3,5,7,10,16,19,22,32-octaen-15-yl]-2-methylpropanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003239 (FR-134043)
Mrv1652307012117073D
140144 0 0 0 0 999 V2000
3.2861 -6.4323 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 -5.9502 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5196 -4.7079 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 -3.9182 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 -2.5311 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7831 -2.2602 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -1.3725 -1.1668 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7982 -1.1312 -1.8981 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 -0.1131 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 0.6290 -2.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 0.3162 -0.6762 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7133 -0.6338 0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6403 -1.7644 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2957 -1.8985 -0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 -2.6247 1.4957 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5813 -3.8202 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1679 -1.7813 2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3883 1.7320 -0.2185 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0096 2.2063 -0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1677 2.6521 0.6106 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5642 1.5529 1.2723 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 1.3196 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 0.0720 1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 2.1955 2.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5678 3.1292 1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4781 4.4284 2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 5.4596 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0749 6.7433 2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 6.9745 3.8291 S 0 0 1 0 0 6 0 0 0 0 0 0
-3.1763 6.1234 3.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 6.6050 4.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 8.5710 3.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 5.2959 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 6.3108 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 6.7032 0.8148 S 0 0 2 0 0 6 0 0 0 0 0 0
-5.2742 5.5882 1.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5607 8.0117 1.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 3.9922 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 2.9422 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7523 1.6162 0.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8240 1.5967 -0.9703 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.4804 2.9409 -2.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3709 1.5955 -3.4741 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.1620 1.4055 -5.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8061 1.2804 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 2.3051 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 0.2044 -2.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4394 -1.4397 0.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8484 -1.8650 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9537 -3.2101 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6618 -3.0063 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6163 -3.5589 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2144 -4.5149 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6141 -4.4046 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3926 -1.7155 3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1188 -2.2042 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4252 -0.7811 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6704 1.9176 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0771 2.3760 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 3.0715 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 1.3984 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 3.3666 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8021 3.2530 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 0.7235 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1441 2.1361 3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 4.6852 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 9.0915 3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3390 7.9667 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 3.9120 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9210 0.9472 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7745 3.2033 -4.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 1.3654 -5.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 1.6927 -6.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 0.3851 -5.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8911 2.2928 -5.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 3.8460 -5.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -1.2190 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 -2.8002 -3.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 -2.2965 -3.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -1.3713 -4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 0.8444 -3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 0.9178 -2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9176 -0.6920 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 -0.3102 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9276 -0.4763 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7322 -2.1533 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7353 -3.9610 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3994 -4.7672 3.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8830 -3.1755 5.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7221 -0.8161 5.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0612 0.0946 3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3949 -3.1061 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8163 -2.5966 3.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9786 -0.7586 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003239 (FR-134043)
RDKit 3D
140144 0 0 0 0 0 0 0 0999 V2000
3.2861 -6.4323 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 -5.9502 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5196 -4.7079 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 -3.9182 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 -2.5311 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7831 -2.2602 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -1.3725 -1.1668 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7982 -1.1312 -1.8981 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 -0.1131 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 0.6290 -2.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 0.3162 -0.6762 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7133 -0.6338 0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6403 -1.7644 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2957 -1.8985 -0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 -2.6247 1.4957 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5813 -3.8202 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1679 -1.7813 2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3883 1.7320 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 2.2063 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 2.6521 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 1.5529 1.2723 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 1.3196 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 0.0720 1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 2.1955 2.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5678 3.1292 1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4781 4.4284 2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 5.4596 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0749 6.7433 2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 6.9745 3.8291 S 0 0 1 0 0 6 0 0 0 0 0 0
-3.1763 6.1234 3.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 6.6050 4.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2021 5.2959 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 6.3108 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 6.7032 0.8148 S 0 0 2 0 0 6 0 0 0 0 0 0
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72137 1 0
73138 1 1
74139 1 0
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M END
3D SDF for NP0003239 (FR-134043)
Mrv1652307012117073D
140144 0 0 0 0 999 V2000
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74139 1 0 0 0 0
75140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003239
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])C4=C([H])C(O[S](=O)(=O)O[H])=C(O[S](=O)(=O)O[H])C([H])=C4C([H])([H])[C@]([H])(N(C(=O)[C@@]2([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[C@@]3([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H63N9O19S2/c1-8-28-40(59)51-30-16-17-36(57)56(44(30)63)33(19-26-13-10-9-11-14-26)45(64)55(7)32-20-27-21-34(74-76(67,68)69)35(75-77(70,71)72)22-31(27)52-47(66)48-18-12-15-29(50-39(58)24(4)5)41(60)54-38(43(62)49-28)25(6)73-46(65)37(23(2)3)53-42(32)61/h8-11,13-14,21-25,29-30,32-33,36-38,57H,12,15-20H2,1-7H3,(H,49,62)(H,50,58)(H,51,59)(H,53,61)(H,54,60)(H2,48,52,66)(H,67,68,69)(H,70,71,72)/b28-8-/t25-,29+,30-,32-,33+,36+,37-,38-/m0/s1
> <INCHI_KEY>
RETKWIVQHNMQFV-GMBPIDLWSA-N
> <FORMULA>
C47H63N9O19S2
> <MOLECULAR_WEIGHT>
1122.19
> <EXACT_MASS>
1121.368163193
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
108.69506805271124
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1S,15R,18S,21Z,24S,27R,29R,34S,37S)-29-benzyl-21-ethylidene-27-hydroxy-31,37-dimethyl-15-(2-methylpropanamido)-10,16,19,22,30,32,35,38-octaoxo-34-(propan-2-yl)-5-(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1^{24,28}.0^{3,8}]octatriaconta-3,5,7-trien-6-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
-0.20
> <JCHEM_LOGP>
-0.6362281103333347
> <ALOGPS_LOGS>
-3.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-2.0243184149889935
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6853391826128616
> <JCHEM_POLAR_SURFACE_AREA>
400.9799999999999
> <JCHEM_REFRACTIVITY>
268.6236
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,15R,18S,21Z,24S,27R,29R,34S,37S)-29-benzyl-21-ethylidene-27-hydroxy-34-isopropyl-31,37-dimethyl-15-(2-methylpropanamido)-10,16,19,22,30,32,35,38-octaoxo-5-(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1^{24,28}.0^{3,8}]octatriaconta-3,5,7-trien-6-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003239 (FR-134043)
RDKit 3D
140144 0 0 0 0 0 0 0 0999 V2000
3.2861 -6.4323 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6704 1.9176 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0771 2.3760 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 3.0715 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 1.3984 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 3.3666 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8021 3.2530 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 0.7235 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1441 2.1361 3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1775 1.3654 -5.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 1.6927 -6.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
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47111 1 1
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48113 1 0
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53118 1 1
54119 1 0
54120 1 0
54121 1 0
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56123 1 0
56124 1 0
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60126 1 0
60127 1 0
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66132 1 0
70133 1 1
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71135 1 0
72136 1 0
72137 1 0
73138 1 1
74139 1 0
75140 1 0
M END
PDB for NP0003239 (FR-134043)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 3.286 -6.432 -1.226 0.00 0.00 C+0 HETATM 2 C UNK 0 1.931 -5.950 -1.557 0.00 0.00 C+0 HETATM 3 C UNK 0 1.520 -4.708 -1.193 0.00 0.00 C+0 HETATM 4 N UNK 0 2.431 -3.918 -0.502 0.00 0.00 N+0 HETATM 5 C UNK 0 2.572 -2.531 -0.327 0.00 0.00 C+0 HETATM 6 O UNK 0 2.783 -2.260 0.959 0.00 0.00 O+0 HETATM 7 C UNK 0 2.549 -1.373 -1.167 0.00 0.00 C+0 HETATM 8 N UNK 0 3.798 -1.131 -1.898 0.00 0.00 N+0 HETATM 9 C UNK 0 4.711 -0.113 -1.785 0.00 0.00 C+0 HETATM 10 O UNK 0 4.844 0.629 -2.854 0.00 0.00 O+0 HETATM 11 C UNK 0 5.590 0.316 -0.676 0.00 0.00 C+0 HETATM 12 N UNK 0 5.713 -0.634 0.381 0.00 0.00 N+0 HETATM 13 C UNK 0 6.640 -1.764 0.310 0.00 0.00 C+0 HETATM 14 O UNK 0 7.296 -1.899 -0.687 0.00 0.00 O+0 HETATM 15 C UNK 0 6.669 -2.625 1.496 0.00 0.00 C+0 HETATM 16 C UNK 0 7.581 -3.820 1.375 0.00 0.00 C+0 HETATM 17 C UNK 0 7.168 -1.781 2.681 0.00 0.00 C+0 HETATM 18 C UNK 0 5.388 1.732 -0.219 0.00 0.00 C+0 HETATM 19 C UNK 0 4.010 2.206 -0.573 0.00 0.00 C+0 HETATM 20 C UNK 0 3.168 2.652 0.611 0.00 0.00 C+0 HETATM 21 N UNK 0 2.564 1.553 1.272 0.00 0.00 N+0 HETATM 22 C UNK 0 1.276 1.320 1.774 0.00 0.00 C+0 HETATM 23 O UNK 0 0.962 0.072 1.812 0.00 0.00 O+0 HETATM 24 N UNK 0 0.286 2.196 2.245 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.568 3.129 1.632 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.478 4.428 2.160 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.275 5.460 1.720 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.075 6.743 2.367 0.00 0.00 O+0 HETATM 29 S UNK 0 -1.940 6.974 3.829 0.00 0.00 S+0 HETATM 30 O UNK 0 -3.176 6.123 3.817 0.00 0.00 O+0 HETATM 31 O UNK 0 -1.039 6.605 4.979 0.00 0.00 O+0 HETATM 32 O UNK 0 -2.359 8.571 3.959 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.202 5.296 0.741 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.983 6.311 0.292 0.00 0.00 O+0 HETATM 35 S UNK 0 -4.505 6.703 0.815 0.00 0.00 S+0 HETATM 36 O UNK 0 -5.274 5.588 1.470 0.00 0.00 O+0 HETATM 37 O UNK 0 -5.394 7.133 -0.361 0.00 0.00 O+0 HETATM 38 O UNK 0 -4.561 8.012 1.895 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.302 3.992 0.204 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.521 2.942 0.626 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.752 1.616 0.004 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.824 1.597 -0.970 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.473 2.355 -2.199 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.480 2.941 -2.815 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.247 2.546 -2.808 0.00 0.00 N+0 HETATM 46 C UNK 0 -0.371 1.595 -3.474 0.00 0.00 C+0 HETATM 47 C UNK 0 0.234 2.311 -4.723 0.00 0.00 C+0 HETATM 48 C UNK 0 1.162 1.406 -5.472 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.912 2.750 -5.617 0.00 0.00 C+0 HETATM 50 C UNK 0 0.806 1.280 -2.629 0.00 0.00 C+0 HETATM 51 O UNK 0 1.115 2.305 -1.857 0.00 0.00 O+0 HETATM 52 O UNK 0 1.535 0.204 -2.536 0.00 0.00 O+0 HETATM 53 C UNK 0 1.374 -1.136 -2.116 0.00 0.00 C+0 HETATM 54 C UNK 0 1.464 -1.964 -3.377 0.00 0.00 C+0 HETATM 55 N UNK 0 -3.428 0.336 -1.358 0.00 0.00 N+0 HETATM 56 C UNK 0 -3.872 0.353 -2.780 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.681 -0.824 -0.669 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.746 -1.890 -1.436 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.908 -1.206 0.718 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.439 -1.440 0.823 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.848 -1.865 2.161 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.954 -3.210 2.413 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.317 -3.703 3.637 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.596 -2.848 4.672 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.493 -1.475 4.416 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.126 -0.997 3.187 0.00 0.00 C+0 HETATM 67 N UNK 0 -3.158 -2.340 1.198 0.00 0.00 N+0 HETATM 68 C UNK 0 -2.780 -3.533 0.577 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.418 -4.480 0.030 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.279 -3.834 0.507 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.651 -2.877 1.481 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.428 -3.009 2.799 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.701 -2.169 2.610 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.380 -0.859 2.860 0.00 0.00 O+0 HETATM 75 N UNK 0 -0.800 -3.635 -0.838 0.00 0.00 N+0 HETATM 76 C UNK 0 0.141 -4.386 -1.563 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.235 -4.859 -2.698 0.00 0.00 O+0 HETATM 78 H UNK 0 3.408 -6.544 -0.121 0.00 0.00 H+0 HETATM 79 H UNK 0 3.452 -7.410 -1.717 0.00 0.00 H+0 HETATM 80 H UNK 0 4.085 -5.747 -1.645 0.00 0.00 H+0 HETATM 81 H UNK 0 1.248 -6.607 -2.109 0.00 0.00 H+0 HETATM 82 H UNK 0 3.189 -4.524 0.024 0.00 0.00 H+0 HETATM 83 H UNK 0 2.368 -0.476 -0.454 0.00 0.00 H+0 HETATM 84 H UNK 0 3.950 -1.902 -2.631 0.00 0.00 H+0 HETATM 85 H UNK 0 6.652 0.313 -1.147 0.00 0.00 H+0 HETATM 86 H UNK 0 5.157 -0.576 1.244 0.00 0.00 H+0 HETATM 87 H UNK 0 5.662 -3.006 1.792 0.00 0.00 H+0 HETATM 88 H UNK 0 8.616 -3.559 1.115 0.00 0.00 H+0 HETATM 89 H UNK 0 7.214 -4.515 0.557 0.00 0.00 H+0 HETATM 90 H UNK 0 7.614 -4.405 2.318 0.00 0.00 H+0 HETATM 91 H UNK 0 6.393 -1.716 3.460 0.00 0.00 H+0 HETATM 92 H UNK 0 8.119 -2.204 3.039 0.00 0.00 H+0 HETATM 93 H UNK 0 7.425 -0.781 2.263 0.00 0.00 H+0 HETATM 94 H UNK 0 5.670 1.918 0.821 0.00 0.00 H+0 HETATM 95 H UNK 0 6.077 2.376 -0.842 0.00 0.00 H+0 HETATM 96 H UNK 0 4.001 3.071 -1.287 0.00 0.00 H+0 HETATM 97 H UNK 0 3.500 1.398 -1.132 0.00 0.00 H+0 HETATM 98 H UNK 0 2.393 3.367 0.274 0.00 0.00 H+0 HETATM 99 H UNK 0 3.802 3.253 1.335 0.00 0.00 H+0 HETATM 100 H UNK 0 3.267 0.724 1.407 0.00 0.00 H+0 HETATM 101 H UNK 0 0.144 2.136 3.365 0.00 0.00 H+0 HETATM 102 H UNK 0 0.233 4.685 2.957 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.285 9.091 3.121 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.339 7.967 2.503 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.064 3.912 -0.541 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.921 0.947 0.902 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.837 1.170 -0.436 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.714 2.132 -0.487 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.818 3.550 -2.846 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.830 0.698 -3.862 0.00 0.00 H+0 HETATM 111 H UNK 0 0.775 3.203 -4.394 0.00 0.00 H+0 HETATM 112 H UNK 0 2.178 1.365 -5.004 0.00 0.00 H+0 HETATM 113 H UNK 0 1.243 1.693 -6.550 0.00 0.00 H+0 HETATM 114 H UNK 0 0.711 0.385 -5.436 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.732 2.349 -6.633 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.891 2.293 -5.293 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.976 3.846 -5.700 0.00 0.00 H+0 HETATM 118 H UNK 0 0.465 -1.219 -1.549 0.00 0.00 H+0 HETATM 119 H UNK 0 2.198 -2.800 -3.278 0.00 0.00 H+0 HETATM 120 H UNK 0 0.459 -2.297 -3.703 0.00 0.00 H+0 HETATM 121 H UNK 0 1.858 -1.371 -4.252 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.140 0.844 -3.433 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.816 0.918 -2.886 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.918 -0.692 -3.135 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.788 -0.310 1.363 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.928 -0.476 0.605 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.732 -2.153 0.025 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.735 -3.961 1.638 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.399 -4.767 3.830 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.883 -3.176 5.647 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.722 -0.816 5.251 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.061 0.095 3.054 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.102 -4.847 0.866 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.743 -1.831 1.155 0.00 0.00 H+0 HETATM 135 H UNK 0 0.395 -3.106 1.692 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.816 -2.597 3.633 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.671 -4.068 2.919 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.448 -2.485 3.340 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.979 -0.759 3.765 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.252 -2.803 -1.326 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 CONECT 3 2 4 76 CONECT 4 3 5 82 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 53 83 CONECT 8 7 9 84 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 18 85 CONECT 12 11 13 86 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 87 CONECT 16 15 88 89 90 CONECT 17 15 91 92 93 CONECT 18 11 19 94 95 CONECT 19 18 20 96 97 CONECT 20 19 21 98 99 CONECT 21 20 22 100 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 101 CONECT 25 24 26 40 CONECT 26 25 27 102 CONECT 27 26 28 33 CONECT 28 27 29 CONECT 29 28 30 31 32 CONECT 30 29 CONECT 31 29 CONECT 32 29 103 CONECT 33 27 34 39 CONECT 34 33 35 CONECT 35 34 36 37 38 CONECT 36 35 CONECT 37 35 CONECT 38 35 104 CONECT 39 33 40 105 CONECT 40 39 41 25 CONECT 41 40 42 106 107 CONECT 42 41 43 55 108 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 109 CONECT 46 45 47 50 110 CONECT 47 46 48 49 111 CONECT 48 47 112 113 114 CONECT 49 47 115 116 117 CONECT 50 46 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 7 118 CONECT 54 53 119 120 121 CONECT 55 42 56 57 CONECT 56 55 122 123 124 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 60 67 125 CONECT 60 59 61 126 127 CONECT 61 60 62 66 CONECT 62 61 63 128 CONECT 63 62 64 129 CONECT 64 63 65 130 CONECT 65 64 66 131 CONECT 66 65 61 132 CONECT 67 59 68 73 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 75 133 CONECT 71 70 72 134 135 CONECT 72 71 73 136 137 CONECT 73 72 74 67 138 CONECT 74 73 139 CONECT 75 70 76 140 CONECT 76 75 77 3 CONECT 77 76 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 4 CONECT 83 7 CONECT 84 8 CONECT 85 11 CONECT 86 12 CONECT 87 15 CONECT 88 16 CONECT 89 16 CONECT 90 16 CONECT 91 17 CONECT 92 17 CONECT 93 17 CONECT 94 18 CONECT 95 18 CONECT 96 19 CONECT 97 19 CONECT 98 20 CONECT 99 20 CONECT 100 21 CONECT 101 24 CONECT 102 26 CONECT 103 32 CONECT 104 38 CONECT 105 39 CONECT 106 41 CONECT 107 41 CONECT 108 42 CONECT 109 45 CONECT 110 46 CONECT 111 47 CONECT 112 48 CONECT 113 48 CONECT 114 48 CONECT 115 49 CONECT 116 49 CONECT 117 49 CONECT 118 53 CONECT 119 54 CONECT 120 54 CONECT 121 54 CONECT 122 56 CONECT 123 56 CONECT 124 56 CONECT 125 59 CONECT 126 60 CONECT 127 60 CONECT 128 62 CONECT 129 63 CONECT 130 64 CONECT 131 65 CONECT 132 66 CONECT 133 70 CONECT 134 71 CONECT 135 71 CONECT 136 72 CONECT 137 72 CONECT 138 73 CONECT 139 74 CONECT 140 75 MASTER 0 0 0 0 0 0 0 0 140 0 288 0 END SMILES for NP0003239 (FR-134043)[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])C4=C([H])C(O[S](=O)(=O)O[H])=C(O[S](=O)(=O)O[H])C([H])=C4C([H])([H])[C@]([H])(N(C(=O)[C@@]2([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[C@@]3([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C1([H])[H] INCHI for NP0003239 (FR-134043)InChI=1S/C47H63N9O19S2/c1-8-28-40(59)51-30-16-17-36(57)56(44(30)63)33(19-26-13-10-9-11-14-26)45(64)55(7)32-20-27-21-34(74-76(67,68)69)35(75-77(70,71)72)22-31(27)52-47(66)48-18-12-15-29(50-39(58)24(4)5)41(60)54-38(43(62)49-28)25(6)73-46(65)37(23(2)3)53-42(32)61/h8-11,13-14,21-25,29-30,32-33,36-38,57H,12,15-20H2,1-7H3,(H,49,62)(H,50,58)(H,51,59)(H,53,61)(H,54,60)(H2,48,52,66)(H,67,68,69)(H,70,71,72)/b28-8-/t25-,29+,30-,32-,33+,36+,37-,38-/m0/s1 3D Structure for NP0003239 (FR-134043) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1S,15R,18S,21Z,24S,27R,29R,34S,37S)-29-benzyl-21-ethylidene-27-hydroxy-31,37-dimethyl-15-(2-methylpropanamido)-10,16,19,22,30,32,35,38-octaoxo-34-(propan-2-yl)-5-(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1^{24,28}.0^{3,8}]octatriaconta-3,5,7-trien-6-yl]oxidanesulfonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1S,15R,18S,21Z,24S,27R,29R,34S,37S)-29-benzyl-21-ethylidene-27-hydroxy-34-isopropyl-31,37-dimethyl-15-(2-methylpropanamido)-10,16,19,22,30,32,35,38-octaoxo-5-(sulfooxy)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1^{24,28}.0^{3,8}]octatriaconta-3,5,7-trien-6-yl]oxidanesulfonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C1/NC(=O)C2NC(=O)C(CCCNC(=O)NC3=CC(OS(O)(=O)=O)=C(OS(O)(=O)=O)C=C3C[C@H](N(C)C(=O)C(CC3=CC=CC=C3)N3[C@H](O)CC[C@H](NC1=O)C3=O)C(=O)NC(C(C)C)C(=O)OC2C)NC(=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H63N9O19S2/c1-8-28-40(59)51-30-16-17-36(57)56(44(30)63)33(19-26-13-10-9-11-14-26)45(64)55(7)32-20-27-21-34(74-76(67,68)69)35(75-77(70,71)72)22-31(27)52-47(66)48-18-12-15-29(50-39(58)24(4)5)41(60)54-38(43(62)49-28)25(6)73-46(65)37(23(2)3)53-42(32)61/h8-11,13-14,21-25,29-30,32-33,36-38,57H,12,15-20H2,1-7H3,(H,49,62)(H,50,58)(H,51,59)(H,53,61)(H,54,60)(H2,48,52,66)(H,67,68,69)(H,70,71,72)/b28-8-/t25?,29?,30-,32-,33?,36+,37?,38?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RETKWIVQHNMQFV-GMBPIDLWSA-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 | NPA004099 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445080 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584224 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
