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BioLiP

PDB CCD ID: SVQ
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl2 N O3
InChI: InChI=1S/C20H19Cl2NO3/c21-14-7-5-13(6-8-14)11-12-23-18(24)10-9-16(20(25)26)19(23)15-3-1-2-4-17(15)22/h1-8,16,19H,9-12H2,(H,25,26)/t16-,19+/m1/s1
InChIKey: HVRGSGUCGHDVGY-APWZRJJASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C2C(CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)[C@H]2[C@@H](CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl
CACTVS 3.385OC(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c3ccccc3Cl
CACTVS 3.385OC(=O)[CH]1CCC(=O)N(CCc2ccc(Cl)cc2)[CH]1c3ccccc3Cl
Name:1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID
ZINC: ZINC000263620536
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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