SEQ2FUN

BioLiP

PDB CCD ID: V03
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N O2
InChI: InChI=1S/C10H15NO2/c1-13-9-4-2-8(3-5-9)10(11)6-7-12/h2-5,10,12H,6-7,11H2,1H3/t10-/m0/s1
InChIKey: WHWMCHUIUINGOD-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C(CCO)N
ACDLabs 12.01COc1ccc(cc1)C(N)CCO
CACTVS 3.385COc1ccc(cc1)[CH](N)CCO
OpenEye OEToolkits 2.0.7COc1ccc(cc1)[C@H](CCO)N
CACTVS 3.385COc1ccc(cc1)[C@@H](N)CCO
Name:(3S)-3-amino-3-(4-methoxyphenyl)propan-1-ol
ZINC: ZINC000004262562
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).