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Summary Geometry Related PDB entries

9D6

Summary

Name:	N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Formula:	C23 H28 N4 O2 S
Formal charge:	0
Formula weight:	424.559 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCCCC1N(Cc2ccc(cc2)CNC(c4c3c(N=CNC3=O)sc4)=O)CC
InChI	InChI	1.03	InChI=1S/C23H28N4O2S/c1-2-27(18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-24-21(28)19-14-30-23-20(19)22(29)25-15-26-23/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,24,28)(H,25,26,29)
InChIKey	InChI	1.03	VDWQEXVBMIBDPI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1)C4CCCCC4
SMILES	CACTVS	3.385	CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1)C4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN(Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3)C4CCCCC4
SMILES	OpenEye OEToolkits	2.0.6	CCN(Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3)C4CCCCC4

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數據於2024-07-17公開中

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