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Summary Geometry Related PDB entries

HO9

Summary

Name:	(2~{S})-2-azanyl-7-[[2-(1,3-benzoxazol-2-yl)phenyl]methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid
Formula:	C25 H22 N2 O4
Formal charge:	0
Formula weight:	414.453 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-7-[[2-(1,3-benzoxazol-2-yl)phenyl]methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H22N2O4/c26-25(24(28)29)12-11-16-9-10-19(13-18(16)14-25)30-15-17-5-1-2-6-20(17)23-27-21-7-3-4-8-22(21)31-23/h1-10,13H,11-12,14-15,26H2,(H,28,29)/t25-/m0/s1
InChIKey	InChI	1.03	FHPWRLVLBMWONR-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@]1(CCc2ccc(OCc3ccccc3c4oc5ccccc5n4)cc2C1)C(O)=O
SMILES	CACTVS	3.385	N[C]1(CCc2ccc(OCc3ccccc3c4oc5ccccc5n4)cc2C1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)COc2ccc3c(c2)C[C@@](CC3)(C(=O)O)N)c4nc5ccccc5o4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)COc2ccc3c(c2)CC(CC3)(C(=O)O)N)c4nc5ccccc5o4

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