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Summary Geometry Related PDB entries

H61

Summary

Name:	2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
Formula:	C22 H22 N4 O2 S
Formal charge:	0
Formula weight:	406.501 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]thieno[3,2-b]pyridine-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)c2c1sc(cc1ncc2)c4nc3ccccc3n4CCN5CCCCC5
InChI	InChI	1.03	InChI=1S/C22H22N4O2S/c27-22(28)15-8-9-23-17-14-19(29-20(15)17)21-24-16-6-2-3-7-18(16)26(21)13-12-25-10-4-1-5-11-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,28)
InChIKey	InChI	1.03	FUHPYFIFOFNOHS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CCCCC5
SMILES	CACTVS	3.385	OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(s4)c(ccn5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(s4)c(ccn5)C(=O)O

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