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Summary Geometry Related PDB entries

992

Summary

Name:	5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid
Formula:	C24 H18 Cl N3 O3
Formal charge:	0
Formula weight:	431.871 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzimidazol-2-yl]oxy}-2-methylbenzoic acid
OpenEye OEToolkits	1.9.2	5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c5cc(Oc4nc3cc(c1cc2c(cc1)n(cc2)C)c(Cl)cc3n4)ccc5C
InChI	InChI	1.03	InChI=1S/C24H18ClN3O3/c1-13-3-5-16(10-17(13)23(29)30)31-24-26-20-11-18(19(25)12-21(20)27-24)14-4-6-22-15(9-14)7-8-28(22)2/h3-12H,1-2H3,(H,26,27)(H,29,30)
InChIKey	InChI	1.03	FHWSAZXFPUMKFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O
SMILES	CACTVS	3.385	Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl

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