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Summary Geometry Related PDB entries

GE7

Summary

Name:	(2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid
Formula:	C23 H25 N O3
Formal charge:	0
Formula weight:	363.45 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-[2-methyl-4-(4-methylphenyl)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)c1ccc(C)cc1
InChI	InChI	1.03	InChI=1S/C23H25NO3/c1-14-10-12-16(13-11-14)20-17-8-6-7-9-18(17)24-15(2)19(20)21(22(25)26)27-23(3,4)5/h6-13,21H,1-5H3,(H,25,26)/t21-/m0/s1
InChIKey	InChI	1.03	ORZNQMRZCHOXIM-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C

223532

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