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Summary Geometry Related PDB entries

1FG

Summary

Name:	2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one
Formula:	C21 H22 N4 O2
Formal charge:	0
Formula weight:	362.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one
OpenEye OEToolkits	1.7.6	2-[[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxidanylidene-ethyl]-methyl-amino]methyl]-1H-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N=C(Nc2ccccc12)CN(C)CC(=O)N4c3ccccc3CCC4
InChI	InChI	1.03	InChI=1S/C21H22N4O2/c1-24(13-19-22-17-10-4-3-9-16(17)21(27)23-19)14-20(26)25-12-6-8-15-7-2-5-11-18(15)25/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,22,23,27)
InChIKey	InChI	1.03	MTDOUFMMCOQZJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN(CC(=O)N1CCCc2ccccc12)CC3=NC(=O)c4ccccc4N3
SMILES	CACTVS	3.370	CN(CC(=O)N1CCCc2ccccc12)CC3=NC(=O)c4ccccc4N3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(CC1=NC(=O)c2ccccc2N1)CC(=O)N3CCCc4c3cccc4
SMILES	OpenEye OEToolkits	1.7.6	CN(CC1=NC(=O)c2ccccc2N1)CC(=O)N3CCCc4c3cccc4

222415

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