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Summary Geometry Related PDB entries

2WY

Summary

Name:	N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
Formula:	C24 H21 N O5 S
Formal charge:	0
Formula weight:	435.492 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
OpenEye OEToolkits	1.7.6	N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c2cc1OCCCOc1cc2)NC(c4oc3ccccc3c4)c5ccccc5
InChI	InChI	1.03	InChI=1S/C24H21NO5S/c26-31(27,19-11-12-21-22(16-19)29-14-6-13-28-21)25-24(17-7-2-1-3-8-17)23-15-18-9-4-5-10-20(18)30-23/h1-5,7-12,15-16,24-25H,6,13-14H2/t24-/m1/s1
InChIKey	InChI	1.03	KMUUQMAWJDDNPP-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	O=[S](=O)(N[C@@H](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4
SMILES	CACTVS	3.385	O=[S](=O)(N[CH](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)[C@H](c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c(c4)OCCCO5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c(c4)OCCCO5

225946

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