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BioLiP

PDB CCD ID: W0S
Number of entries in BioLiP: 2
Chemical formula: C10 H15 N O3
InChI: InChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3
InChIKey: YUPUSBMJCFBHAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(N)c1cc(c(c(c1)OC)OC)OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)CN
CACTVS 3.385COc1cc(CN)cc(OC)c1OC
Name:1-(3,4,5-trimethoxyphenyl)methanamine
ZINC: ZINC000000389604
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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