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BioLiP

PDB CCD ID: Z60
Number of entries in BioLiP: 1
Chemical formula: C11 H10 Cl N3 O S2
InChI: InChI=1S/C11H10ClN3OS2/c1-2-5-14-11-15-10(13)9(18-11)8(16)6-3-4-7(12)17-6/h2-4H,1,5,13H2,(H,14,15)
InChIKey: KOFQZAVTXLVRJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2sc(Cl)cc2
OpenEye OEToolkits 1.7.2C=CCNc1nc(c(s1)C(=O)c2ccc(s2)Cl)N
ACDLabs 12.01Clc1sc(cc1)C(=O)c2sc(nc2N)NC\C=C
Name:[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone
ChEMBL: CHEMBL2377859
ZINC: ZINC000001839490
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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