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BioLiP

PDB CCD ID: UOS
Number of entries in BioLiP: 1
Chemical formula: C19 H23 Cl N4 O
InChI: InChI=1S/C19H23ClN4O/c1-14(2)16-5-3-15(4-6-16)11-19(25)24-9-7-23(8-10-24)18-13-21-17(20)12-22-18/h3-6,12-14H,7-11H2,1-2H3
InChIKey: ZABUHCOUTMKPGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cnc(cn1)N3CCN(C(Cc2ccc(cc2)C(C)C)=O)CC3)Cl
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3cnc(cn3)Cl
CACTVS 3.385CC(C)c1ccc(CC(=O)N2CCN(CC2)c3cnc(Cl)cn3)cc1
Name:1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
ChEMBL: CHEMBL5094733
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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