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BioLiP

PDB CCD ID: M0G
Number of entries in BioLiP: 1
Chemical formula: C16 H17 Cl N2 O2
InChI: InChI=1S/C16H17ClN2O2/c1-3-16(21,12-5-4-6-13(17)9-12)15(20)19-14-10-18-8-7-11(14)2/h4-10,21H,3H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKey: NJXUEBRIEJJDBY-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cnccc1C)C(O)(CC)c1cccc(Cl)c1
CACTVS 3.385CC[C](O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7CC[C@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O
OpenEye OEToolkits 2.0.7CCC(c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O
CACTVS 3.385CC[C@@](O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2
Name:(2S)-2-(3-chlorophenyl)-2-hydroxy-N-(4-methylpyridin-3-yl)butanamide
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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