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Summary Geometry Related PDB entries

2WX

Summary

Name:	N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
Formula:	C24 H20 Cl N O4 S2
Formal charge:	0
Formula weight:	486.003 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1C(c3sc2ccccc2c3)NS(=O)(=O)c5cc4OCCCOc4cc5
InChI	InChI	1.03	InChI=1S/C24H20ClNO4S2/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-22(16)31-23)26-32(27,28)17-10-11-20-21(15-17)30-13-5-12-29-20/h1-4,6-11,14-15,24,26H,5,12-13H2/t24-/m1/s1
InChIKey	InChI	1.03	TYGYAUYMFQMBTE-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3OCCCOc3c2)c4sc5ccccc5c4
SMILES	CACTVS	3.385	Clc1ccccc1[CH](N[S](=O)(=O)c2ccc3OCCCOc3c2)c4sc5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)cc(s2)[C@@H](c3ccccc3Cl)NS(=O)(=O)c4ccc5c(c4)OCCCO5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)cc(s2)C(c3ccccc3Cl)NS(=O)(=O)c4ccc5c(c4)OCCCO5

225681

PDB entries from 2024-10-02

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