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BioLiP

PDB CCD ID: OVX
Number of entries in BioLiP: 3
Chemical formula: C20 H16 Cl N3 O2
InChI: InChI=1S/C20H16ClN3O2/c21-15-5-3-6-16(10-15)24-9-8-23(13-19(24)25)20(26)18-12-22-11-14-4-1-2-7-17(14)18/h1-7,10-12H,8-9,13H2
InChIKey: OMBIOAUKLYASJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)N2CCN(CC2=O)C(=O)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)c4cccc(c4)Cl
ACDLabs 12.01O=C(c1cncc2ccccc21)N1CC(=O)N(CC1)c1cccc(Cl)c1
Name:1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-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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