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Summary Geometry Related PDB entries

Y6H

Summary

Name:	4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid
Formula:	C25 H33 N O5
Formal charge:	0
Formula weight:	427.533 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid
OpenEye OEToolkits	2.0.7	4-[[4-(2-~{tert}-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methylamino]-3-methoxy-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(C)COC(OC1)(c1ccc(CNc2ccc(cc2OC)C(=O)O)cc1)C(C)(C)C
InChI	InChI	1.06	InChI=1S/C25H33NO5/c1-23(2,3)25(30-15-24(4,5)16-31-25)19-10-7-17(8-11-19)14-26-20-12-9-18(22(27)28)13-21(20)29-6/h7-13,26H,14-16H2,1-6H3,(H,27,28)
InChIKey	InChI	1.06	CZSPKEVHLRWAFC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)C(O)=O
SMILES	CACTVS	3.385	COc1cc(ccc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(=O)O)C(C)(C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(=O)O)C(C)(C)C)C

221051

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