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BioLiP

PDB CCD ID: 2WY
Number of entries in BioLiP: 2
Chemical formula: C24 H21 N O5 S
InChI: 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: KMUUQMAWJDDNPP-XMMPIXPASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2cc1OCCCOc1cc2)NC(c4oc3ccccc3c4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c(c4)OCCCO5
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c(c4)OCCCO5
CACTVS 3.385O=[S](=O)(N[CH](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4
CACTVS 3.385O=[S](=O)(N[C@@H](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4
Name:N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
ChEMBL: CHEMBL3746716
ZINC: ZINC000014129464
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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