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4OY : Summary
Code ![](/pdbe/static/images/help.png)
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4OY
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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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2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
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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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C22 H19 N O3 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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377.456 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 |
OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C(=O)Nc2c(c(cs2)C3CCc4ccccc4C3)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1c(NC(=O)c2ccccc2)scc1[C@H]3CCc4ccccc4C3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C(=O)Nc2c(c(cs2)[C@H]3CCc4ccccc4C3)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ITAWNUSVGMPVHR-KRWDZBQOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (27 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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2021-07-07
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Last modified at ![](/pdbe/static/images/help.png)
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2022-05-20
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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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