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Summary Geometry Related PDB entries

FRM

Summary

Name:	2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE
Formula:	C23 H24 F N3 O
Formal charge:	0
Formula weight:	377.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{3-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]propyl}-8-methylquinazolin-4(3H)-one
OpenEye OEToolkits	1.5.0	2-[3-[(1R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-8-methyl-3H-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccc(C3=CCN(CCCC1=Nc2c(C(=O)N1)cccc2C)CC3)cc4
SMILES_CANONICAL	CACTVS	3.341	Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4
SMILES	CACTVS	3.341	Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cccc2c1N=C(NC2=O)CCC[N@@]3CCC(=CC3)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc2c1N=C(NC2=O)CCCN3CCC(=CC3)c4ccc(cc4)F
InChI	InChI	1.03	InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
InChIKey	InChI	1.03	LOFDUAJQRUYHBR-UHFFFAOYSA-N

218853

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