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Summary Geometry Related PDB entries

3BW

Summary

Name:	4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
Formula:	C19 H20 Cl N O4 S
Formal charge:	0
Formula weight:	393.884 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits	1.9.2	4-[[4-(4-chloranylphenoxy)phenyl]sulfanylmethyl]-N-oxidanyl-oxane-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccc(Oc2ccc(SCC1(C(=O)NO)CCOCC1)cc2)cc3
InChI	InChI	1.03	InChI=1S/C19H20ClNO4S/c20-14-1-3-15(4-2-14)25-16-5-7-17(8-6-16)26-13-19(18(22)21-23)9-11-24-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKey	InChI	1.03	PMNRYCFAWDUYAJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2
SMILES	CACTVS	3.385	ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO

222415

數據於2024-07-10公開中

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