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Summary Geometry Related PDB entries

69C

Summary

Name:	(6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one
Formula:	C17 H15 N3 O S2
Formal charge:	0
Formula weight:	341.451 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one
OpenEye OEToolkits	2.0.4	(6~{R})-3-methylsulfanyl-6-phenyl-1-(1~{H}-pyrazol-3-yl)-6,7-dihydro-5~{H}-thieno[3,4-c]pyridin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S(C)c2c4c(c(c1nncc1)s2)CC(c3ccccc3)NC4=O
InChI	InChI	1.03	InChI=1S/C17H15N3OS2/c1-22-17-14-11(15(23-17)12-7-8-18-20-12)9-13(19-16(14)21)10-5-3-2-4-6-10/h2-8,13H,9H2,1H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKey	InChI	1.03	JFNXRABTLWJEOU-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1sc(c2C[C@@H](NC(=O)c12)c3ccccc3)c4cc[nH]n4
SMILES	CACTVS	3.385	CSc1sc(c2C[CH](NC(=O)c12)c3ccccc3)c4cc[nH]n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CSc1c2c(c(s1)c3cc[nH]n3)C[C@@H](NC2=O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.4	CSc1c2c(c(s1)c3cc[nH]n3)CC(NC2=O)c4ccccc4

219140

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