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BioLiP

PDB CCD ID: X02
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N3 O S
InChI: InChI=1S/C13H13N3OS/c1-2-8-15-13-16-12(14)11(18-13)10(17)9-6-4-3-5-7-9/h2-7H,1,8,14H2,(H,15,16)
InChIKey: NJWGWVLFRYCKGD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2ccccc2
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2ccccc2)N
ACDLabs 12.01O=C(c1sc(nc1N)NC/C=C)c2ccccc2
Name:[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
ChEMBL: CHEMBL2377862
ZINC: ZINC000001817699
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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