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Summary Geometry Related PDB entries

RNJ

Summary

Name:	(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine
Formula:	C19 H26 N4 S2
Formal charge:	0
Formula weight:	374.567 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	2.0.7	(7~{S})-7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-7,8-dihydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4CCCN(CCCSc1nc(c2c(n1)sc3c2C=CC(C3)C)N)C4
InChI	InChI	1.03	InChI=1S/C19H26N4S2/c1-13-6-7-14-15(12-13)25-18-16(14)17(20)21-19(22-18)24-11-5-10-23-8-3-2-4-9-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,22)/t13-/m1/s1
InChIKey	InChI	1.03	NTILTIMGUJTVAB-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1
SMILES	CACTVS	3.385	C[CH]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1
SMILES	OpenEye OEToolkits	2.0.7	CC1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1

222624

数据于2024-07-17公开中

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