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Summary Geometry Related PDB entries

8Y1

Summary

Name:	6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
Formula:	C20 H19 N3 O S
Formal charge:	0
Formula weight:	349.449 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
OpenEye OEToolkits	2.0.6	6-[(1~{R})-2-azanyl-1-phenyl-ethyl]-3-pyridin-3-yl-4,5-dihydrothieno[2,3-c]pyridin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCC(c1ccccc1)N3CCc2c(csc2C3=O)c4cnccc4
InChI	InChI	1.03	InChI=1S/C20H19N3OS/c21-11-18(14-5-2-1-3-6-14)23-10-8-16-17(13-25-19(16)20(23)24)15-7-4-9-22-12-15/h1-7,9,12-13,18H,8,10-11,21H2/t18-/m0/s1
InChIKey	InChI	1.03	XFQSGUURGVJNCH-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	NC[C@H](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4
SMILES	CACTVS	3.385	NC[CH](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)[C@H](CN)N2CCc3c(csc3C2=O)c4cccnc4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C(CN)N2CCc3c(csc3C2=O)c4cccnc4

222624

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