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Summary Geometry Related PDB entries

I7Q

Summary

Name:	N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
Formula:	C25 H35 N O4
Formal charge:	0
Formula weight:	413.55 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[(4~{R})-2,2-dimethyl-4-propan-2-yl-oxan-4-yl]ethyl]-~{N}-[(4-methoxyphenyl)methyl]furan-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)C1(CCN(Cc2ccc(OC)cc2)C(=O)c2ccco2)CC(C)(C)OCC1
InChI	InChI	1.06	InChI=1S/C25H35NO4/c1-19(2)25(13-16-30-24(3,4)18-25)12-14-26(23(27)22-7-6-15-29-22)17-20-8-10-21(28-5)11-9-20/h6-11,15,19H,12-14,16-18H2,1-5H3/t25-/m1/s1
InChIKey	InChI	1.06	SQGCJJXFRGWDAL-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CN(CC[C@]2(CCOC(C)(C)C2)C(C)C)C(=O)c3occc3)cc1
SMILES	CACTVS	3.385	COc1ccc(CN(CC[C]2(CCOC(C)(C)C2)C(C)C)C(=O)c3occc3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@]1(CCOC(C1)(C)C)CCN(Cc2ccc(cc2)OC)C(=O)c3ccco3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1(CCOC(C1)(C)C)CCN(Cc2ccc(cc2)OC)C(=O)c3ccco3

221716

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