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BioLiP

PDB CCD ID: JWA
Number of entries in BioLiP: 3
Chemical formula: C19 H25 N3 O4 S
InChI: InChI=1S/C19H25N3O4S/c1-12-8-9-15(19-13(2)21-26-17(19)11-20-14(3)23)10-18(12)27(24,25)22-16-6-4-5-7-16/h8-10,16,22H,4-7,11H2,1-3H3,(H,20,23)
InChIKey: WUVRAMLGTYQHNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3CNC(=O)C)C
CACTVS 3.385CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
ACDLabs 12.01c1c(c(ccc1c2c(noc2CNC(=O)C)C)C)S(=O)(=O)NC3CCCC3
Name:N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide
ChEMBL: CHEMBL4569631
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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