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CGE : Summary
Code
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CGE
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One-letter code
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X
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Molecule name
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Clopidogrel
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Synonyms
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methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate
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Systematic names
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Formula
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C16 H16 Cl N O2 S
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Formal charge
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0
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Molecular weight
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321.822 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccccc1C(N3CCc2sccc2C3)C(=O)OC |
SMILES
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CACTVS |
3.370 |
COC(=O)[CH](N1CCc2sccc2C1)c3ccccc3Cl |
SMILES
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OpenEye OEToolkits |
1.7.0 |
COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 |
Canonical SMILES
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CACTVS |
3.370 |
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2 |
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IUPAC InChI | InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 |
IUPAC InChI key | GKTWGGQPFAXNFI-HNNXBMFYSA-N |
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wwPDB Information |
Atom count
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37 (21 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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HETAD
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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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2010-04-07
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Last modified at
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2021-03-13
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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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