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BioLiP

PDB CCD ID: VSX
Number of entries in BioLiP: 3
Chemical formula: C8 H9 Cl N2 O
InChI: InChI=1S/C8H9ClN2O/c1-5(12)11-8-4-6(9)2-3-7(8)10/h2-4H,10H2,1H3,(H,11,12)
InChIKey: IYTMUKDCYMGZDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1ccc(Cl)cc1NC(C)=O
CACTVS 3.385CC(=O)Nc1cc(Cl)ccc1N
OpenEye OEToolkits 2.0.7CC(=O)Nc1cc(ccc1N)Cl
Name:N-(2-amino-5-chlorophenyl)acetamide
ZINC: ZINC000022141924
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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