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BioLiP

PDB CCD ID: YA0
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N2 O2 S
InChI: InChI=1S/C20H18N2O2S/c23-19-18(25-20(21-19)22-12-4-5-13-22)14-15-8-10-17(11-9-15)24-16-6-2-1-3-7-16/h1-3,6-11,14H,4-5,12-13H2
InChIKey: ZNCNWNBJDFDULT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C\1N=C(SC\1=C\c2ccc(Oc3ccccc3)cc2)N4CCCC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)/C=C\3/C(=O)N=C(S3)N4CCCC4
CACTVS 3.385O=C1N=C(SC1=Cc2ccc(Oc3ccccc3)cc2)N4CCCC4
ACDLabs 12.01O=C1N=C(S\C1=C/c1ccc(Oc2ccccc2)cc1)N1CCCC1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)C=C3C(=O)N=C(S3)N4CCCC4
Name:(5Z)-5-[(4-phenoxyphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one
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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