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BioLiP

PDB CCD ID: 2WX
Number of entries in BioLiP: 2
Chemical formula: C24 H20 Cl N O4 S2
InChI: 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: TYGYAUYMFQMBTE-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(s2)[C@@H](c3ccccc3Cl)NS(=O)(=O)c4ccc5c(c4)OCCCO5
ACDLabs 12.01Clc1ccccc1C(c3sc2ccccc2c3)NS(=O)(=O)c5cc4OCCCOc4cc5
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(s2)C(c3ccccc3Cl)NS(=O)(=O)c4ccc5c(c4)OCCCO5
CACTVS 3.385Clc1ccccc1[CH](N[S](=O)(=O)c2ccc3OCCCOc3c2)c4sc5ccccc5c4
CACTVS 3.385Clc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3OCCCOc3c2)c4sc5ccccc5c4
Name:N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
ChEMBL: CHEMBL3746456
ZINC: ZINC000203737540
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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