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Summary Geometry Related PDB entries

YTD

Summary

Name:	6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
Formula:	C21 H26 N2 O2
Formal charge:	0
Formula weight:	338.443 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
OpenEye OEToolkits	2.0.7	1-methyl-6-[[[(1~{S})-2-methyl-1-oxidanyl-1-phenyl-propan-2-yl]amino]methyl]-3,4-dihydroquinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(NCc1ccc2c(CCC(=O)N2C)c1)C(O)c1ccccc1
InChI	InChI	1.03	InChI=1S/C21H26N2O2/c1-21(2,20(25)16-7-5-4-6-8-16)22-14-15-9-11-18-17(13-15)10-12-19(24)23(18)3/h4-9,11,13,20,22,25H,10,12,14H2,1-3H3/t20-/m0/s1
InChIKey	InChI	1.03	QITHCLWWRWXBDJ-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc12
SMILES	CACTVS	3.385	CN1C(=O)CCc2cc(CNC(C)(C)[CH](O)c3ccccc3)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)([C@H](c1ccccc1)O)NCc2ccc3c(c2)CCC(=O)N3C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C(c1ccccc1)O)NCc2ccc3c(c2)CCC(=O)N3C

222415

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