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C1C : Summary
Code
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C1C
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One-letter code
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X
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Molecule name
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1,1'-binaphthalene-2,2'-dicarboxylic acid
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Systematic names
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Formula
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C22 H14 O4
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Formal charge
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0
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Molecular weight
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342.344 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)c4ccc1c(cccc1)c4c2c3c(ccc2C(=O)O)cccc3 |
SMILES
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CACTVS |
3.370 |
OC(=O)c1ccc2ccccc2c1c3c(ccc4ccccc34)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3C(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)c1ccc2ccccc2c1c3c(ccc4ccccc34)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3C(=O)O)C(=O)O |
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IUPAC InChI | InChI=1S/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26) |
IUPAC InChI key | YDZNRNHKJQTGCG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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40 (26 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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2010-04-19
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Last modified at
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2020-06-17
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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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