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BioLiP

PDB CCD ID: JR7
Number of entries in BioLiP: 6
Chemical formula: C12 H11 Cl N2 O S
InChI: InChI=1S/C12H11ClN2OS/c1-2-11(16)15-12-14-10(7-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
InChIKey: NRCYQWNSXCXBPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1nc(cs1)c2ccc(cc2)Cl
ACDLabs 12.01C(C)C(=O)Nc1scc(n1)c2ccc(Cl)cc2
CACTVS 3.385CCC(=O)Nc1scc(n1)c2ccc(Cl)cc2
Name:N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
ZINC: ZINC000005008289
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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