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Summary Geometry Related PDB entries

91A

Summary

Name:	6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
Formula:	C18 H23 N3 O S
Formal charge:	0
Formula weight:	329.46 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(N2CCc3c(c1cccnc1)csc3C2=O)CN)C(C)C
InChI	InChI	1.03	InChI=1S/C18H23N3OS/c1-12(2)8-14(9-19)21-7-5-15-16(11-23-17(15)18(21)22)13-4-3-6-20-10-13/h3-4,6,10-12,14H,5,7-9,19H2,1-2H3/t14-/m1/s1
InChIKey	InChI	1.03	QWOFHSCQDREXBV-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](CN)N1CCc2c(scc2c3cccnc3)C1=O
SMILES	CACTVS	3.385	CC(C)C[CH](CN)N1CCc2c(scc2c3cccnc3)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)C[C@H](CN)N1CCc2c(csc2C1=O)c3cccnc3
SMILES	OpenEye OEToolkits	2.0.6	CC(C)CC(CN)N1CCc2c(csc2C1=O)c3cccnc3

223166

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