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

TQ2

Summary

Name:	(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
Formula:	C24 H27 N O3
Formal charge:	0
Formula weight:	377.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
OpenEye OEToolkits	1.7.6	(2S)-2-[4-(3,4-dimethylphenyl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(c(c3)C)C
InChI	InChI	1.03	InChI=1S/C24H27NO3/c1-14-11-12-17(13-15(14)2)21-18-9-7-8-10-19(18)25-16(3)20(21)22(23(26)27)28-24(4,5)6/h7-13,22H,1-6H3,(H,26,27)/t22-/m0/s1
InChIKey	InChI	1.03	HGSMBBVZYWHGQB-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O
SMILES	CACTVS	3.370	Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1C)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1C)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon