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Summary Geometry Related PDB entries

B0C

Summary

Name:	N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
Formula:	C24 H35 N5 O3
Formal charge:	0
Formula weight:	441.566 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
OpenEye OEToolkits	2.0.6	~{N}-[3-(4,5-diethyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl)-4-propoxy-phenyl]-2-(4-methylpiperazin-1-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCN(C)CC1)CC(Nc2ccc(c(c2)C3=NC(CC)=C(CC)C(N3)=O)OCCC)=O
InChI	InChI	1.03	InChI=1S/C24H35N5O3/c1-5-14-32-21-9-8-17(25-22(30)16-29-12-10-28(4)11-13-29)15-19(21)23-26-20(7-3)18(6-2)24(31)27-23/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,25,30)(H,26,27,31)
InChIKey	InChI	1.03	PIOIVHHIGWTEJQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC
SMILES	CACTVS	3.385	CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)NC(=O)CN3CCN(CC3)C
SMILES	OpenEye OEToolkits	2.0.6	CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)NC(=O)CN3CCN(CC3)C

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