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H8Q : Summary
Code
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H8Q
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One-letter code
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X
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Molecule name
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~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide
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Synonyms
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quinupristin
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Systematic names
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Formula
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C53 H67 N9 O10 S
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Formal charge
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0
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Molecular weight
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1022.218 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](Cc6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O)c8ccccc8 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CSC6CN7CCC6CC7)Cc8ccc(cc8)N(C)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)[C@@H](CS[C@@H]4CN5CCC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@H]7CCCN7C1=O)c8ccccc8 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N([C@H](C(=O)N3C[C@@H](C(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CS[C@@H]6CN7CCC6CC7)Cc8ccc(cc8)N(C)C)C |
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IUPAC InChI | InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37+,38+,39-,40-,43+,44-,45-/m0/s1 |
IUPAC InChI key | WTHRRGMBUAHGNI-QGNGWGIWSA-N |
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wwPDB Information |
Atom count
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140 (73 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-11-26
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Last modified at
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2020-09-16
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Status
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Released
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Obsoleted
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Not Assigned
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