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BioLiP

PDB CCD ID: A1ABQ
Number of entries in BioLiP: 1
Chemical formula: C10 H11 F N2 S
InChI: InChI=1S/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKey: QAZPKSKUOOWBMI-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CN=C(Nc2ccc(F)cc2)S1
OpenEye OEToolkits 2.0.7C[C@H]1CN=C(S1)Nc2ccc(cc2)F
OpenEye OEToolkits 2.0.7CC1CN=C(S1)Nc2ccc(cc2)F
CACTVS 3.385C[CH]1CN=C(Nc2ccc(F)cc2)S1
ACDLabs 12.01CC1CN=C(Nc2ccc(F)cc2)S1
Name:(5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
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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