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BioLiP

PDB CCD ID: N6F
Number of entries in BioLiP: 1
Chemical formula: C16 H16 Cl N3 O2
InChI: InChI=1S/C16H16ClN3O2/c1-10(12-4-3-5-13(17)8-12)16(22)20-15-9-18-7-6-14(15)19-11(2)21/h3-10H,1-2H3,(H,20,22)(H,18,19,21)/t10-/m0/s1
InChIKey: YRFAWMIACMUIGK-JTQLQIEISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cnccc1NC(C)=O)C(C)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C
CACTVS 3.385C[CH](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2
CACTVS 3.385C[C@H](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2
Name:(2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)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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