Showing NP-Card for GE2270 A (NP0008152)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:48:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:59:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008152 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | GE2270 A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | GE2270 A is found in Planobispora rosea. It was first documented in 1991 (PMID: 1908853). Based on a literature review very few articles have been published on ge2270a (PMID: 34156292) (PMID: 29870274) (PMID: 29158402) (PMID: 25987631). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008152 (GE2270 A)
Mrv1652307012119543D
142152 0 0 0 0 999 V2000
-0.7161 7.9592 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8055 6.5301 0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 5.6873 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 6.2403 2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5849 3.6218 2.1383 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.6216 0.4139 1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9966 -1.1837 2.5624 S 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0008152 (GE2270 A)
RDKit 3D
142152 0 0 0 0 0 0 0 0999 V2000
-0.7161 7.9592 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8055 6.5301 0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 5.6873 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0941 1.5665 -2.5465 S 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008152 (GE2270 A)
Mrv1652307012119543D
142152 0 0 0 0 999 V2000
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72127 1 0 0 0 0
74128 1 0 0 0 0
74129 1 0 0 0 0
74130 1 0 0 0 0
75131 1 6 0 0 0
76132 1 1 0 0 0
77133 1 0 0 0 0
77134 1 0 0 0 0
77135 1 0 0 0 0
78136 1 0 0 0 0
78137 1 0 0 0 0
78138 1 0 0 0 0
79139 1 0 0 0 0
87140 1 0 0 0 0
87141 1 0 0 0 0
87142 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008152
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C(SC(=N2)[C@@]([H])(N([H])C(=O)C2=C(SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC1=N2)C1=NC(=C([H])S1)C1=N[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H])C([H])([H])O1)C([H])([H])C(=O)N([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30-,35-,39-,43-,44+/m0/s1
> <INCHI_KEY>
JMDULECOHIXMNX-QWZLPWOZSA-N
> <FORMULA>
C56H55N15O10S6
> <MOLECULAR_WEIGHT>
1290.51
> <EXACT_MASS>
1289.258060075
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
134.14846833275953
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-[(4S)-2-{2-[(18S,25S,35S)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
4.2684906909999984
> <ALOGPS_LOGS>
-5.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.424288442020263
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.93768081774431
> <JCHEM_PKA_STRONGEST_BASIC>
0.30330566025744965
> <JCHEM_POLAR_SURFACE_AREA>
350.17999999999984
> <JCHEM_REFRACTIVITY>
350.48929999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(4S)-2-{2-[(18S,25S,35S)-35-[(R)-hydroxy(phenyl)methyl]-25-isopropyl-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008152 (GE2270 A)
RDKit 3D
142152 0 0 0 0 0 0 0 0999 V2000
-0.7161 7.9592 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8055 6.5301 0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5849 3.6218 2.1383 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7017 2.2112 2.0551 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6216 0.4139 1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4994 1.4522 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 1.5665 -2.5465 S 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6474 1.5474 -0.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5524 1.7287 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 2.6094 -2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2945 1.3649 -0.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.4222 0.6310 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1014 5.4824 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1485 8.2885 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9317 2.1028 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.6308 0.1619 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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19 20 2 0
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31 27 1 0
1 88 1 0
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30105 1 0
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72126 1 0
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77135 1 0
78136 1 0
78137 1 0
78138 1 0
79139 1 0
87140 1 0
87141 1 0
87142 1 0
M END
PDB for NP0008152 (GE2270 A)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 -0.716 7.959 0.684 0.00 0.00 C+0 HETATM 2 N UNK 0 -0.806 6.530 0.514 0.00 0.00 N+0 HETATM 3 C UNK 0 -1.523 5.687 1.393 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.114 6.240 2.384 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.593 4.230 1.183 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.585 3.622 2.138 0.00 0.00 C+0 HETATM 7 N UNK 0 -2.702 2.211 2.055 0.00 0.00 N+0 HETATM 8 C UNK 0 -2.765 1.370 0.948 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.622 0.414 1.028 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.953 1.462 -0.300 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.499 1.452 -1.567 0.00 0.00 C+0 HETATM 12 S UNK 0 -1.094 1.567 -2.547 0.00 0.00 S+0 HETATM 13 C UNK 0 0.085 1.618 -1.291 0.00 0.00 C+0 HETATM 14 N UNK 0 -0.647 1.547 -0.224 0.00 0.00 N+0 HETATM 15 C UNK 0 1.552 1.729 -1.348 0.00 0.00 C+0 HETATM 16 C UNK 0 2.034 2.609 -2.340 0.00 0.00 C+0 HETATM 17 C UNK 0 3.373 2.851 -2.521 0.00 0.00 C+0 HETATM 18 C UNK 0 4.254 2.194 -1.689 0.00 0.00 C+0 HETATM 19 C UNK 0 5.688 2.448 -1.890 0.00 0.00 C+0 HETATM 20 N UNK 0 6.723 1.946 -1.240 0.00 0.00 N+0 HETATM 21 C UNK 0 7.926 2.296 -1.572 0.00 0.00 C+0 HETATM 22 C UNK 0 9.127 1.752 -0.868 0.00 0.00 C+0 HETATM 23 N UNK 0 10.348 2.044 -1.131 0.00 0.00 N+0 HETATM 24 C UNK 0 11.294 1.365 -0.291 0.00 0.00 C+0 HETATM 25 C UNK 0 12.129 0.407 -1.059 0.00 0.00 C+0 HETATM 26 O UNK 0 11.903 0.275 -2.281 0.00 0.00 O+0 HETATM 27 N UNK 0 13.161 -0.356 -0.465 0.00 0.00 N+0 HETATM 28 C UNK 0 13.997 -1.310 -1.200 0.00 0.00 C+0 HETATM 29 C UNK 0 14.184 -2.460 -0.237 0.00 0.00 C+0 HETATM 30 C UNK 0 13.922 -1.870 1.120 0.00 0.00 C+0 HETATM 31 C UNK 0 13.636 -0.406 0.903 0.00 0.00 C+0 HETATM 32 C UNK 0 14.920 0.342 1.036 0.00 0.00 C+0 HETATM 33 N UNK 0 15.617 0.427 2.270 0.00 0.00 N+0 HETATM 34 O UNK 0 15.415 0.919 0.039 0.00 0.00 O+0 HETATM 35 C UNK 0 10.422 0.631 0.686 0.00 0.00 C+0 HETATM 36 O UNK 0 9.147 0.850 0.177 0.00 0.00 O+0 HETATM 37 C UNK 0 8.062 3.193 -2.607 0.00 0.00 C+0 HETATM 38 S UNK 0 6.431 3.471 -3.034 0.00 0.00 S+0 HETATM 39 N UNK 0 3.780 1.365 -0.759 0.00 0.00 N+0 HETATM 40 C UNK 0 2.447 1.108 -0.559 0.00 0.00 C+0 HETATM 41 C UNK 0 2.148 0.127 0.541 0.00 0.00 C+0 HETATM 42 C UNK 0 2.621 0.236 1.851 0.00 0.00 C+0 HETATM 43 S UNK 0 1.997 -1.184 2.562 0.00 0.00 S+0 HETATM 44 C UNK 0 1.182 -1.831 1.180 0.00 0.00 C+0 HETATM 45 N UNK 0 1.435 -0.929 0.272 0.00 0.00 N+0 HETATM 46 C UNK 0 0.407 -3.100 0.981 0.00 0.00 C+0 HETATM 47 C UNK 0 0.783 -4.299 1.563 0.00 0.00 C+0 HETATM 48 S UNK 0 -0.430 -5.363 1.010 0.00 0.00 S+0 HETATM 49 C UNK 0 -1.337 -4.251 0.087 0.00 0.00 C+0 HETATM 50 N UNK 0 -0.674 -3.131 0.243 0.00 0.00 N+0 HETATM 51 C UNK 0 -2.593 -4.321 -0.750 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.514 -5.586 -1.596 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.617 -5.613 -2.454 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.584 -6.805 -0.765 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.752 -7.156 -0.090 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.864 -8.278 0.678 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.747 -9.103 0.781 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.585 -8.769 0.120 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.482 -7.627 -0.657 0.00 0.00 C+0 HETATM 60 N UNK 0 -2.565 -3.204 -1.653 0.00 0.00 N+0 HETATM 61 C UNK 0 -3.658 -2.484 -2.173 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.731 -2.397 -3.454 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.735 -1.811 -1.430 0.00 0.00 C+0 HETATM 64 N UNK 0 -4.893 -2.180 -0.064 0.00 0.00 N+0 HETATM 65 C UNK 0 -6.108 -2.494 0.584 0.00 0.00 C+0 HETATM 66 O UNK 0 -6.113 -3.551 1.314 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.354 -1.695 0.478 0.00 0.00 C+0 HETATM 68 N UNK 0 -7.256 -0.414 0.514 0.00 0.00 N+0 HETATM 69 C UNK 0 -8.311 0.364 0.430 0.00 0.00 C+0 HETATM 70 S UNK 0 -9.575 -0.802 0.286 0.00 0.00 S+0 HETATM 71 C UNK 0 -8.636 -2.226 0.345 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.037 -3.657 0.266 0.00 0.00 C+0 HETATM 73 O UNK 0 -10.381 -3.816 0.153 0.00 0.00 O+0 HETATM 74 C UNK 0 -11.153 -3.395 1.192 0.00 0.00 C+0 HETATM 75 C UNK 0 -8.307 1.859 0.469 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.500 2.481 -0.638 0.00 0.00 C+0 HETATM 77 C UNK 0 -8.054 2.064 -1.978 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.085 1.982 -0.531 0.00 0.00 C+0 HETATM 79 N UNK 0 -8.005 2.368 1.786 0.00 0.00 N+0 HETATM 80 C UNK 0 -7.522 3.647 2.125 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.284 4.428 2.846 0.00 0.00 O+0 HETATM 82 C UNK 0 -6.218 4.261 1.768 0.00 0.00 C+0 HETATM 83 N UNK 0 -5.081 3.693 2.078 0.00 0.00 N+0 HETATM 84 C UNK 0 -3.940 4.226 1.787 0.00 0.00 C+0 HETATM 85 S UNK 0 -4.407 5.671 0.995 0.00 0.00 S+0 HETATM 86 C UNK 0 -6.101 5.482 1.101 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.162 6.421 0.614 0.00 0.00 C+0 HETATM 88 H UNK 0 0.149 8.289 1.299 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.632 8.403 1.140 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.592 8.470 -0.306 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.294 6.122 -0.322 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.889 4.069 0.124 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.596 3.817 1.411 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.297 3.938 3.155 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.752 1.706 3.007 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.555 1.389 -1.893 0.00 0.00 H+0 HETATM 97 H UNK 0 1.375 3.140 -3.015 0.00 0.00 H+0 HETATM 98 H UNK 0 3.741 3.527 -3.283 0.00 0.00 H+0 HETATM 99 H UNK 0 11.932 2.103 0.227 0.00 0.00 H+0 HETATM 100 H UNK 0 13.474 -1.667 -2.112 0.00 0.00 H+0 HETATM 101 H UNK 0 14.956 -0.822 -1.441 0.00 0.00 H+0 HETATM 102 H UNK 0 15.180 -2.910 -0.347 0.00 0.00 H+0 HETATM 103 H UNK 0 13.378 -3.194 -0.449 0.00 0.00 H+0 HETATM 104 H UNK 0 13.093 -2.379 1.653 0.00 0.00 H+0 HETATM 105 H UNK 0 14.864 -1.959 1.732 0.00 0.00 H+0 HETATM 106 H UNK 0 12.879 -0.023 1.618 0.00 0.00 H+0 HETATM 107 H UNK 0 15.133 0.760 3.128 0.00 0.00 H+0 HETATM 108 H UNK 0 16.631 0.162 2.370 0.00 0.00 H+0 HETATM 109 H UNK 0 10.575 1.053 1.690 0.00 0.00 H+0 HETATM 110 H UNK 0 10.709 -0.446 0.687 0.00 0.00 H+0 HETATM 111 H UNK 0 8.995 3.608 -3.030 0.00 0.00 H+0 HETATM 112 H UNK 0 3.245 1.038 2.292 0.00 0.00 H+0 HETATM 113 H UNK 0 1.653 -4.515 2.224 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.448 -4.372 -0.071 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.586 -5.530 -2.184 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.564 -6.448 -2.995 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.612 -6.516 -0.169 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.751 -8.579 1.213 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.795 -9.994 1.374 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.688 -9.408 0.187 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.525 -7.421 -1.161 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.587 -2.893 -1.968 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.499 -0.711 -1.430 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.672 -1.907 -2.024 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.999 -2.219 0.512 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.683 -4.188 1.179 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.539 -4.070 -0.645 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.086 -2.345 1.431 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.250 -3.600 1.014 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.943 -3.967 2.139 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.380 2.155 0.228 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.583 3.571 -0.592 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.722 2.734 -2.800 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.164 2.094 -1.972 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.777 1.006 -2.203 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.934 1.559 0.492 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.918 1.223 -1.312 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.375 2.821 -0.733 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.193 1.692 2.586 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.804 7.476 0.712 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.100 6.322 1.208 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.358 6.266 -0.469 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 92 93 CONECT 6 5 7 84 94 CONECT 7 6 8 95 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 14 CONECT 11 10 12 96 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 10 CONECT 15 13 16 40 CONECT 16 15 17 97 CONECT 17 16 18 98 CONECT 18 17 19 39 CONECT 19 18 20 38 CONECT 20 19 21 CONECT 21 20 22 37 CONECT 22 21 23 36 CONECT 23 22 24 CONECT 24 23 25 35 99 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 CONECT 28 27 29 100 101 CONECT 29 28 30 102 103 CONECT 30 29 31 104 105 CONECT 31 30 32 27 106 CONECT 32 31 33 34 CONECT 33 32 107 108 CONECT 34 32 CONECT 35 24 36 109 110 CONECT 36 35 22 CONECT 37 21 38 111 CONECT 38 37 19 CONECT 39 18 40 CONECT 40 39 41 15 CONECT 41 40 42 45 CONECT 42 41 43 112 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 41 CONECT 46 44 47 50 CONECT 47 46 48 113 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 46 CONECT 51 49 52 60 114 CONECT 52 51 53 54 115 CONECT 53 52 116 CONECT 54 52 55 59 CONECT 55 54 56 117 CONECT 56 55 57 118 CONECT 57 56 58 119 CONECT 58 57 59 120 CONECT 59 58 54 121 CONECT 60 51 61 122 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 123 124 CONECT 64 63 65 125 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 71 CONECT 68 67 69 CONECT 69 68 70 75 CONECT 70 69 71 CONECT 71 70 72 67 CONECT 72 71 73 126 127 CONECT 73 72 74 CONECT 74 73 128 129 130 CONECT 75 69 76 79 131 CONECT 76 75 77 78 132 CONECT 77 76 133 134 135 CONECT 78 76 136 137 138 CONECT 79 75 80 139 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 86 CONECT 83 82 84 CONECT 84 83 85 6 CONECT 85 84 86 CONECT 86 85 87 82 CONECT 87 86 140 141 142 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 7 CONECT 96 11 CONECT 97 16 CONECT 98 17 CONECT 99 24 CONECT 100 28 CONECT 101 28 CONECT 102 29 CONECT 103 29 CONECT 104 30 CONECT 105 30 CONECT 106 31 CONECT 107 33 CONECT 108 33 CONECT 109 35 CONECT 110 35 CONECT 111 37 CONECT 112 42 CONECT 113 47 CONECT 114 51 CONECT 115 52 CONECT 116 53 CONECT 117 55 CONECT 118 56 CONECT 119 57 CONECT 120 58 CONECT 121 59 CONECT 122 60 CONECT 123 63 CONECT 124 63 CONECT 125 64 CONECT 126 72 CONECT 127 72 CONECT 128 74 CONECT 129 74 CONECT 130 74 CONECT 131 75 CONECT 132 76 CONECT 133 77 CONECT 134 77 CONECT 135 77 CONECT 136 78 CONECT 137 78 CONECT 138 78 CONECT 139 79 CONECT 140 87 CONECT 141 87 CONECT 142 87 MASTER 0 0 0 0 0 0 0 0 142 0 304 0 END SMILES for NP0008152 (GE2270 A)[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C(SC(=N2)[C@@]([H])(N([H])C(=O)C2=C(SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC1=N2)C1=NC(=C([H])S1)C1=N[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H])C([H])([H])O1)C([H])([H])C(=O)N([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H] INCHI for NP0008152 (GE2270 A)InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30-,35-,39-,43-,44+/m0/s1 3D Structure for NP0008152 (GE2270 A) | 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| Synonyms |
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| Chemical Formula | C56H55N15O10S6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1290.5100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1289.25806 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-[(4S)-2-{2-[(18S,25S,35S)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-[(4S)-2-{2-[(18S,25S,35S)-35-[(R)-hydroxy(phenyl)methyl]-25-isopropyl-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC(=O)C[C@@H]1NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C2=N[C@@H](CO2)C(=O)N2CCC[C@H]2C(N)=O)C2=CSC(=N2)C2=CSC(=N2)C(NC(=O)CNC(=O)C2=C(COC)SC(=N2)[C@@H](NC(=O)C2=C(C)SC1=N2)C(C)C)C(O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30-,35-,39-,43?,44?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JMDULECOHIXMNX-QWZLPWOZSA-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 | NPA004910 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17314827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16178623 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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