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Summary Geometry Related PDB entries

WQO

Summary

Name:	(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C17 H15 N O5
Formal charge:	0
Formula weight:	313.305 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{R},2~{S})-1-(4-azanyl-2-oxidanyl-phenyl)carbonyloxy-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ccc(c(O)c1)C(=O)OC1c2ccccc2CC1C(=O)O
InChI	InChI	1.06	InChI=1S/C17H15NO5/c18-10-5-6-12(14(19)8-10)17(22)23-15-11-4-2-1-3-9(11)7-13(15)16(20)21/h1-6,8,13,15,19H,7,18H2,(H,20,21)/t13-,15-/m0/s1
InChIKey	InChI	1.06	DWGIEIVAFVJIQU-ZFWWWQNUSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(c(O)c1)C(=O)O[C@@H]2[C@H](Cc3ccccc23)C(O)=O
SMILES	CACTVS	3.385	Nc1ccc(c(O)c1)C(=O)O[CH]2[CH](Cc3ccccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C[C@@H]([C@H]2OC(=O)c3ccc(cc3O)N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC(C2OC(=O)c3ccc(cc3O)N)C(=O)O

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