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BioLiP

PDB CCD ID: 20Y
Number of entries in BioLiP: 3
Chemical formula: C19 H17 N3 O2 S
InChI: InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccc(cc1)C(=O)Nc2c(N)ccc(c2)c3sccc3)C
CACTVS 3.385CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3sccc3
OpenEye OEToolkits 1.7.6CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3
Name:4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide
ChEMBL: CHEMBL235842
ZINC: ZINC000014970815
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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