PLB

2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID

Created:	2004-08-24
Last modified:	2021-03-01

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5 entries where PLB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	18

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Chemical Component Summary
Name	2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID
Synonyms	5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID
Systematic Name (OpenEye OEToolkits)	2-[(2,4-dichlorophenyl)carbonylamino]-5-pyrimidin-2-yloxy-benzoic acid
Formula	C₁₈ H₁₁ Cl₂ N₃ O₄
Molecular Weight	404.204
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(c(Cl)c1)C(=O)Nc3c(C(=O)O)cc(Oc2ncccn2)cc3
SMILES	CACTVS	3.341	OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl)cc3Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cnc(nc1)Oc2ccc(c(c2)C(=O)O)NC(=O)c3ccc(cc3Cl)Cl
Canonical SMILES	CACTVS	3.341	OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl)cc3Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cnc(nc1)Oc2ccc(c(c2)C(=O)O)NC(=O)c3ccc(cc3Cl)Cl
InChI	InChI	1.03	InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
InChIKey	InChI	1.03	VNDRRWBKNSHALL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08402
Name	2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID
Groups	experimental
Synonyms	2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action
Peroxisome proliferator-activated receptor gamma	MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDL...	unknown
Nuclear receptor coactivator 2	MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELA...	unknown
Retinoic acid receptor RXR-alpha	MDTKHFLPLDFSTQVNSSLTSPTGRGSMAAPSLHPSLGPGIGSPGQLHSP...	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