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Summary Geometry Related PDB entries

YHE

Summary

Name:	(2E)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
Formula:	C18 H15 N O3
Formal charge:	0
Formula weight:	293.317 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
OpenEye OEToolkits	2.0.7	(~{E})-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)/C=C/c1cc2c(onc2cc1)c1cc(C)cc(C)c1
InChI	InChI	1.06	InChI=1S/C18H15NO3/c1-11-7-12(2)9-14(8-11)18-15-10-13(4-6-17(20)21)3-5-16(15)19-22-18/h3-10H,1-2H3,(H,20,21)/b6-4+
InChIKey	InChI	1.06	GVBOPZONHGVWNG-GQCTYLIASA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)cc(c1)c2onc3ccc(/C=C/C(O)=O)cc23
SMILES	CACTVS	3.385	Cc1cc(C)cc(c1)c2onc3ccc(C=CC(O)=O)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)c2c3cc(ccc3no2)/C=C/C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)c2c3cc(ccc3no2)C=CC(=O)O)C

247536

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