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94K : Summary
Code ![](/pdbe/static/images/help.png)
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94K
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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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~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide
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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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C20 H19 Cl N2 O 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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370.896 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1sc(cc1C(=O)N[CH](CN)c2ccccc2)c3ccccc3Cl |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cc(s1)c2ccccc2Cl)C(=O)NC(CN)c3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1sc(cc1C(=O)N[C@@H](CN)c2ccccc2)c3ccccc3Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cc(s1)c2ccccc2Cl)C(=O)N[C@@H](CN)c3ccccc3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H19ClN2OS/c1-13-16(11-19(25-13)15-9-5-6-10-17(15)21)20(24)23-18(12-22)14-7-3-2-4-8-14/h2-11,18H,12,22H2,1H3,(H,23,24)/t18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GEDDMFGBKRREEU-SFHVURJKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (25 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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2017-04-18
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Last modified at ![](/pdbe/static/images/help.png)
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2017-07-07
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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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