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Summary Geometry Related PDB entries

9U5

Summary

Name:	4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
Formula:	C23 H23 N O2
Formal charge:	0
Formula weight:	345.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H23NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-16H,1-4H3,(H,25,26)
InChIKey	InChI	1.03	HXWVRWZLWIKKOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
SMILES	CACTVS	3.385	CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C

218500

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