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BioLiP

PDB CCD ID: MJ4
Number of entries in BioLiP: 2
Chemical formula: C9 H15 N O S
InChI: InChI=1S/C9H15NOS/c1-7(11)5-10-6-9-4-3-8(2)12-9/h3-4,7,10-11H,5-6H2,1-2H3/t7-/m1/s1
InChIKey: JLVFMHMDKADIAM-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(CC(C)O)Cc1ccc(s1)C
CACTVS 3.385C[CH](O)CNCc1sc(C)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(s1)CNCC(C)O
CACTVS 3.385C[C@@H](O)CNCc1sc(C)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(s1)CNC[C@@H](C)O
Name:(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
ZINC: ZINC000000360078
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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