3BM

2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide

Created:	2008-10-09
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where 3BM is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	12

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
Systematic Name (OpenEye OEToolkits)	2-[(2-chloro-4-iodo-phenyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-benzamide
Formula	C₁₆ H₁₄ Cl F₂ I N₂ O₄
Molecular Weight	498.648
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2cc(I)ccc2Nc1c(C(=O)NOCC(O)CO)ccc(F)c1F
SMILES	CACTVS	3.341	OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O
Canonical SMILES	CACTVS	3.341	OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOC[C@@H](CO)O
InChI	InChI	1.03	InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChIKey	InChI	1.03	FCADPEDUULETPK-SECBINFHSA-N

Drug Info: DrugBank

DrugBank ID	DB07046
Name	2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
Groups	experimental
Synonyms	2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dual specificity mitogen-activated protein kinase kinase 1	MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRL...	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