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Summary Geometry Related PDB entries

RTE

Summary

Name:	3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid
Synonyms:	4-[[6-(4-chloro-3-fluoro-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
Formula:	C22 H16 Cl F N2 O4
Formal charge:	0
Formula weight:	426.825 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid
OpenEye OEToolkits	2.0.6	3-[[6-(4-chloranyl-3-fluoranyl-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(F)cc(cc1)Oc2cc3c(cc2)nc(n3C)COc4cc(ccc4)C(O)=O)Cl
InChI	InChI	1.03	InChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)
InChIKey	InChI	1.03	QCDBYUFGXWPSLV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13
SMILES	CACTVS	3.385	Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1c2cc(ccc2nc1COc3cccc(c3)C(=O)O)Oc4ccc(c(c4)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	Cn1c2cc(ccc2nc1COc3cccc(c3)C(=O)O)Oc4ccc(c(c4)F)Cl

227344

PDB entries from 2024-11-13

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