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BioLiP

PDB CCD ID: 16J
Number of entries in BioLiP: 1
Chemical formula: C15 H20 Cl N3 O2
InChI: InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
InChIKey: KDSIRFZJOTZBPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1N2CCN(CC2)C(=O)N3CCOCC3)Cl
CACTVS 3.370Clc1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3
ACDLabs 12.01O=C(N2CCN(c1ccc(Cl)cc1)CC2)N3CCOCC3
Name:[4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone
ChEMBL: CHEMBL3103347
ZINC: ZINC000000619421
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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