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Summary Geometry Related PDB entries

H6V

Summary

Name:	2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
Formula:	C22 H25 N3 O3 S
Formal charge:	0
Formula weight:	411.517 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[(~{R})-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)c2c1sc(cc1ncc2)C(OCCN3CCCCC3)c4cccc(c4)N
InChI	InChI	1.03	InChI=1S/C22H25N3O3S/c23-16-6-4-5-15(13-16)20(28-12-11-25-9-2-1-3-10-25)19-14-18-21(29-19)17(22(26)27)7-8-24-18/h4-8,13-14,20H,1-3,9-12,23H2,(H,26,27)/t20-/m1/s1
InChIKey	InChI	1.03	FTKYSFLMVOPKTH-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cccc(c1)[C@@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
SMILES	CACTVS	3.385	Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)N)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)N)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4

222415

건을2024-07-10부터공개중

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