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BioLiP

PDB CCD ID: Q36
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N3 O
InChI: InChI=1S/C16H15N3O/c1-11-6-7-18-10-15(11)19-16(20)12(2)14-5-3-4-13(8-14)9-17/h3-8,10,12H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKey: QZIZMNNUMXCPSV-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)C#N
CACTVS 3.385C[CH](C(=O)Nc1cnccc1C)c2cccc(c2)C#N
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C(C)c2cccc(c2)C#N
CACTVS 3.385C[C@@H](C(=O)Nc1cnccc1C)c2cccc(c2)C#N
ACDLabs 12.01O=C(Nc1cnccc1C)C(C)c1cccc(C#N)c1
Name:(2R)-2-(3-cyanophenyl)-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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