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BioLiP

PDB CCD ID: L5X
Number of entries in BioLiP: 2
Chemical formula: C10 H12 N2 O S
InChI: InChI=1S/C10H12N2OS/c1-7-6-11-10(14-7)12-8-3-2-4-9(13)5-8/h2-5,7,13H,6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKey: WAICHRCMCQSSEP-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN=C(Nc2cccc(O)c2)S1
ACDLabs 12.01CC1CN=C(Nc2cc(O)ccc2)S1
OpenEye OEToolkits 2.0.7CC1CN=C(S1)Nc2cccc(c2)O
OpenEye OEToolkits 2.0.7C[C@H]1CN=C(S1)Nc2cccc(c2)O
CACTVS 3.385C[C@H]1CN=C(Nc2cccc(O)c2)S1
Name:3-{[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino}phenol
ZINC: ZINC000000333213
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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