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BioLiP

PDB CCD ID: A1BFP
Number of entries in BioLiP: 1
Chemical formula: C9 H15 N3 O S
InChI: InChI=1S/C9H15N3OS/c1-12-3-4-13-8(7-12)6-11-9-10-2-5-14-9/h2,5,8H,3-4,6-7H2,1H3,(H,10,11)
InChIKey: ZGXKOJCCDSYBKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CN1CC(OCC1)CNc1nccs1
OpenEye OEToolkits 3.1.0.0CN1CCOC(C1)CNc2nccs2
CACTVS 3.385CN1CCO[CH](CNc2sccn2)C1
CACTVS 3.385CN1CCO[C@@H](CNc2sccn2)C1
OpenEye OEToolkits 3.1.0.0CN1CCO[C@H](C1)CNc2nccs2
Name:N-{[(2R)-4-methylmorpholin-2-yl]methyl}-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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