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BioLiP Library

PDB CCD ID: XI0
Number of entries in BioLiP: 2
Chemical formula: C18 H19 Cl N2 O
InChI: InChI=1S/C18H19ClN2O/c1-13-8-14(12-20-11-13)9-18(22)21-7-3-6-17(21)15-4-2-5-16(19)10-15/h2,4-5,8,10-12,17H,3,6-7,9H2,1H3/t17-/m0/s1
InChIKey: KKNJQFHEHQASFG-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)CC(=O)N2CCC[C@H]2c3cccc(c3)Cl
CACTVS 3.385Cc1cncc(CC(=O)N2CCC[C@H]2c3cccc(Cl)c3)c1
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)CC(=O)N2CCCC2c3cccc(c3)Cl
CACTVS 3.385Cc1cncc(CC(=O)N2CCC[CH]2c3cccc(Cl)c3)c1
Name:1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone
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)(download the PDF file).
  • 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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