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BioLiP

PDB CCD ID: S0B
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N2 S
InChI: InChI=1S/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1
InChIKey: CGXLCYZPSOHWJJ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN=C(NCCc2ccccc2)S1
ACDLabs 12.01N1=C(SC(C)C1)NCCc2ccccc2
CACTVS 3.385C[C@@H]1CN=C(NCCc2ccccc2)S1
OpenEye OEToolkits 1.7.6CC1CN=C(S1)NCCc2ccccc2
OpenEye OEToolkits 1.7.6C[C@@H]1CN=C(S1)NCCc2ccccc2
Name:(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
ZINC: ZINC000000527968
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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