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BioLiP

PDB CCD ID: 3WW
Number of entries in BioLiP: 0
Chemical formula: C11 H12 N2 S
InChI: InChI=1S/C11H12N2S/c12-10(11-13-6-7-14-11)8-9-4-2-1-3-5-9/h1-7,10H,8,12H2/t10-/m0/s1
InChIKey: ADXGZQRJIYRSGK-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](Cc1ccccc1)c2sccn2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](c2nccs2)N
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(c2nccs2)N
CACTVS 3.385N[CH](Cc1ccccc1)c2sccn2
ACDLabs 12.01n1ccsc1C(N)Cc2ccccc2
Name:(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine
ZINC: ZINC000006575219
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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