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BioLiP

PDB CCD ID: 3BW
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Cl N O4 S
InChI: InChI=1S/C19H20ClNO4S/c20-14-1-3-15(4-2-14)25-16-5-7-17(8-6-16)26-13-19(18(22)21-23)9-11-24-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKey: PMNRYCFAWDUYAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3ccc(Oc2ccc(SCC1(C(=O)NO)CCOCC1)cc2)cc3
CACTVS 3.385ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO
Name:4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
ChEMBL: CHEMBL3356186
ZINC: ZINC000036453976
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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