C18

7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE

Created:	2007-07-13
Last modified:	2011-06-04

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1 entries where C18 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	12

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Chemical Component Summary
Name	7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE
Systematic Name (OpenEye OEToolkits)	7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one
Formula	C₁₈ H₁₆ Cl N O₃
Molecular Weight	329.778
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2CNC)c3
SMILES	CACTVS	3.341	CNCC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12
SMILES	OpenEye OEToolkits	1.5.0	CNCC1=CC(=O)Oc2c1ccc(c2)OCc3cccc(c3)Cl
Canonical SMILES	CACTVS	3.341	CNCC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12
Canonical SMILES	OpenEye OEToolkits	1.5.0	CNCC1=CC(=O)Oc2c1ccc(c2)OCc3cccc(c3)Cl
InChI	InChI	1.03	InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
InChIKey	InChI	1.03	JMGUSOLCNQVZCT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07513
Name	7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE
Groups	experimental
Synonyms	7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Amine oxidase [flavin-containing] B	MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQK...	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