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BioLiP

PDB CCD ID: 09H
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O2 S
InChI: InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
InChIKey: WRGSHXQBWJUKQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)NC(=O)c2csc(n2)c3ccc4c(c3)CCO4)N5CCNCC5
ACDLabs 12.01O=C(c1nc(sc1)c3cc2c(OCC2)cc3)Nc5ccccc5N4CCNCC4
CACTVS 3.370O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)c4ccc5OCCc5c4
Name:2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
ChEMBL: CHEMBL2037017
ZINC: ZINC000084714532
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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