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Summary Geometry Related PDB entries

3OS

Summary

Name:	2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide
Formula:	C20 H18 F3 N3 O5
Formal charge:	0
Formula weight:	437.369 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{(E)-[(2-hydroxyethoxy)imino]methyl}benzamide
OpenEye OEToolkits	1.7.0	2-[(4-ethynyl-2-fluoro-phenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-(2-hydroxyethoxyiminomethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NOCCO)c1c(c(F)c(F)c(\C=N\OCCO)c1)Nc2ccc(C#C)cc2F
SMILES_CANONICAL	CACTVS	3.370	OCCONC(=O)c1cc(\C=N\OCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C
SMILES	CACTVS	3.370	OCCONC(=O)c1cc(C=NOCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO
SMILES	OpenEye OEToolkits	1.7.0	C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO
InChI	InChI	1.03	InChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+
InChIKey	InChI	1.03	NLXYHBBGDADWQY-BHGWPJFGSA-N

222415

PDB entries from 2024-07-10

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