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BioLiP

PDB CCD ID: UHA
Number of entries in BioLiP: 1
Chemical formula: C15 H15 Cl N2 O
InChI: InChI=1S/C15H15ClN2O/c1-10-6-7-17-9-14(10)18-15(19)11(2)12-4-3-5-13(16)8-12/h3-9,11H,1-2H3,(H,18,19)/t11-/m1/s1
InChIKey: WNGGAWMEODUSED-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
ACDLabs 12.01n1ccc(C)c(c1)NC(C(c2cccc(Cl)c2)C)=O
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C(C)c2cccc(c2)Cl
CACTVS 3.385C[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
Name:(2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide
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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