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Summary Geometry Related PDB entries

YHH

Summary

Name:	(1S,2S)-2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]cyclopropane-1-carboxylic acid
Formula:	C19 H17 N O3
Formal charge:	0
Formula weight:	307.343 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CC1c1cc2c(onc2cc1)c1cc(C)cc(C)c1
InChI	InChI	1.06	InChI=1S/C19H17NO3/c1-10-5-11(2)7-13(6-10)18-16-8-12(3-4-17(16)20-23-18)14-9-15(14)19(21)22/h3-8,14-15H,9H2,1-2H3,(H,21,22)/t14-,15+/m1/s1
InChIKey	InChI	1.06	OCHGSHIMNGIHKA-CABCVRRESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)cc(c1)c2onc3ccc(cc23)[C@H]4C[C@@H]4C(O)=O
SMILES	CACTVS	3.385	Cc1cc(C)cc(c1)c2onc3ccc(cc23)[CH]4C[CH]4C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)c2c3cc(ccc3no2)[C@H]4C[C@@H]4C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)c2c3cc(ccc3no2)C4CC4C(=O)O)C

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