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BioLiP

PDB CCD ID: H68
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N O4
InChI: InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
InChIKey: KDFKJOFJHSVROC-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@@H]3C2)O)OC
OpenEye OEToolkits 2.0.6COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)O)OC
CACTVS 3.385COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC
CACTVS 3.385COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC
Name:Tetrahydrocolumbamine
ChEMBL: CHEMBL2334891
ZINC: ZINC000030725153
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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