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Summary Geometry Related PDB entries

9GX

Summary

Name:	2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
Formula:	C19 H24 N4 O2
Formal charge:	0
Formula weight:	340.419 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
OpenEye OEToolkits	2.0.6	2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3~{H}-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccccc1OC)N4CCN(C=3NC(C=2CCCCC=2N=3)=O)CC4
InChI	InChI	1.03	InChI=1S/C19H24N4O2/c1-25-17-9-5-4-8-16(17)22-10-12-23(13-11-22)19-20-15-7-3-2-6-14(15)18(24)21-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,20,21,24)
InChIKey	InChI	1.03	OQNRYQMRIGYPGK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3
SMILES	CACTVS	3.385	COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3
SMILES	OpenEye OEToolkits	2.0.6	COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3

226262

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