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Summary Geometry Related PDB entries

N2X

Summary

Name:	(3S)-5-bromo-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
Formula:	C17 H16 Br N O3
Formal charge:	0
Formula weight:	362.218 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-5-bromo-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	2.0.7	(3~{S})-5-bromanyl-1-[(2-ethoxyphenyl)methyl]-3-oxidanyl-3~{H}-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCOc1ccccc1CN1c2ccc(Br)cc2C(O)C1=O
InChI	InChI	1.06	InChI=1S/C17H16BrNO3/c1-2-22-15-6-4-3-5-11(15)10-19-14-8-7-12(18)9-13(14)16(20)17(19)21/h3-9,16,20H,2,10H2,1H3/t16-/m0/s1
InChIKey	InChI	1.06	DDTMARFKTVIEHP-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccccc1CN2C(=O)[C@@H](O)c3cc(Br)ccc23
SMILES	CACTVS	3.385	CCOc1ccccc1CN2C(=O)[CH](O)c3cc(Br)ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccccc1CN2c3ccc(cc3[C@@H](C2=O)O)Br
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccccc1CN2c3ccc(cc3C(C2=O)O)Br

227111

數據於2024-11-06公開中

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