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BioLiP

PDB CCD ID: 798
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N O2 S
InChI: InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
InChIKey: VUWFJUJWAWMRQN-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=C(c1ccc(OC[CH]2CCCN2)cc1)c3ccc(cc3)c4cscc4
CACTVS 3.341O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(cc3)c4cscc4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OC[C@H]4CCCN4
ACDLabs 10.04O=C(c2ccc(c1ccsc1)cc2)c4ccc(OCC3NCCC3)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OCC4CCCN4
Name:{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
ChEMBL: CHEMBL561639
DrugBank: DB07237
ZINC: ZINC000039257802
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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