English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

XX9

Summary

Name:	N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
Formula:	C26 H28 Cl2 N2 O2
Formal charge:	0
Formula weight:	471.419 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
OpenEye OEToolkits	1.7.6	N-(3-tert-butyl-4-oxidanyl-phenyl)-2,6-bis(chloranyl)-4-(dimethylamino)-N-(phenylmethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(Cl)cc(cc1Cl)N(C)C)N(c2cc(c(O)cc2)C(C)(C)C)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C26H28Cl2N2O2/c1-26(2,3)20-13-18(11-12-23(20)31)30(16-17-9-7-6-8-10-17)25(32)24-21(27)14-19(29(4)5)15-22(24)28/h6-15,31H,16H2,1-5H3
InChIKey	InChI	1.03	IDACWMHIKWNAEO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)c3ccc(O)c(c3)C(C)(C)C
SMILES	CACTVS	3.385	CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)c3ccc(O)c(c3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(cc(cc3Cl)N(C)C)Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(cc(cc3Cl)N(C)C)Cl

224572

数据于2024-09-04公开中

PDB statistics

PDBj update info

Contact PDBj

numon