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Summary Geometry Related PDB entries

RS1

Summary

Name:	4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE
Formula:	C19 H20 Cl N O6 S
Formal charge:	0
Formula weight:	425.883 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-({[4-(4-chlorophenoxy)phenyl]sulfonyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits	1.5.0	4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxy-oxane-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)CC3(C(=O)NO)CCOCC3
SMILES_CANONICAL	CACTVS	3.341	ONC(=O)C1(CCOCC1)C[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
SMILES	CACTVS	3.341	ONC(=O)C1(CCOCC1)C[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)CC3(CCOCC3)C(=O)NO
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)CC3(CCOCC3)C(=O)NO
InChI	InChI	1.03	InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKey	InChI	1.03	ROSNVSQTEGHUKU-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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