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1F0 : Summary
Code ![](/pdbe/static/images/help.png)
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1F0
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C38 H48 Cl2 N4 O4 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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727.783 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5OCC)C(C)(C)C |
SMILES
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CACTVS |
3.370 |
CCOc1cc(ccc1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C |
Canonical SMILES
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CACTVS |
3.370 |
CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCOc1cc(ccc1C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QBGKPEROWUKSBK-QPPIDDCLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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97 (49 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2013-01-10
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-26
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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