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Summary Geometry Related PDB entries

JW9

Summary

Name:	4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
Formula:	C20 H21 N O
Formal charge:	0
Formula weight:	291.387 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
OpenEye OEToolkits	2.0.7	4-[[methyl-[(1~{R})-1-naphthalen-1-ylethyl]amino]methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(CN(C)C(C)c2cccc3ccccc32)cc1
InChI	InChI	1.03	InChI=1S/C20H21NO/c1-15(21(2)14-16-10-12-18(22)13-11-16)19-9-5-7-17-6-3-4-8-20(17)19/h3-13,15,22H,14H2,1-2H3/t15-/m1/s1
InChIKey	InChI	1.03	QFTKMDZKABQMHI-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23
SMILES	CACTVS	3.385	C[CH](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cccc2c1cccc2)N(C)Cc3ccc(cc3)O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc2c1cccc2)N(C)Cc3ccc(cc3)O

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