CIN

4-CARBOXYCINNAMIC ACID

Created:	1999-07-08
Last modified:	2024-09-27

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2 entries where CIN is found as a standalone ligand1 entries where CIN is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

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Chemical Component Summary
Name	4-CARBOXYCINNAMIC ACID
Systematic Name (OpenEye OEToolkits)	4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]benzoic acid
Formula	C₁₀ H₈ O₄
Molecular Weight	192.168
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(\C=C\C(=O)O)cc1
SMILES	CACTVS	3.341	OC(=O)C=Cc1ccc(cc1)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C=CC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)/C=C/c1ccc(cc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1\C=C\C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
InChIKey	InChI	1.03	HAEJSGLKJYIYTB-ZZXKWVIFSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02126
Name	4-Carboxycinnamic Acid
Groups	experimental
Synonyms	4-Carboxycinnamic Acid

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Hemoglobin subunit alpha	MVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLS...	unknown	inhibitor
Hemoglobin subunit beta	MVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLS...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682