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BioLiP

PDB CCD ID: GOV
Number of entries in BioLiP: 4
Chemical formula: C11 H15 N O3
InChI: InChI=1S/C11H15NO3/c1-8(13)5-12-6-9-2-3-10-11(4-9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m0/s1
InChIKey: VIYPNISBCRFBOV-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](CNCc1ccc2c(c1)OCO2)O
CACTVS 3.385C[CH](O)CNCc1ccc2OCOc2c1
ACDLabs 12.01CC(O)CNCc1ccc2OCOc2c1
CACTVS 3.385C[C@H](O)CNCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.7CC(CNCc1ccc2c(c1)OCO2)O
Name:(2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol
ZINC: ZINC000000570841
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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