SEQ2FUN

BioLiP

PDB CCD ID: W4E
Number of entries in BioLiP: 1
Chemical formula: C30 H29 N O3
InChI: InChI=1S/C30H29NO3/c1-31-18-17-23-20-29(32-2)30(34-25-11-7-4-8-12-25)21-27(23)28(31)19-22-13-15-26(16-14-22)33-24-9-5-3-6-10-24/h3-16,20-21,28H,17-19H2,1-2H3/t28-/m0/s1
InChIKey: BTNHPUSFPKFAPU-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4ccccc4)Oc5ccccc5)OC
CACTVS 3.385COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4ccccc4)cc3)c2cc1Oc5ccccc5
OpenEye OEToolkits 2.0.7CN1CCc2cc(c(cc2[C@@H]1Cc3ccc(cc3)Oc4ccccc4)Oc5ccccc5)OC
CACTVS 3.385COc1cc2CCN(C)[CH](Cc3ccc(Oc4ccccc4)cc3)c2cc1Oc5ccccc5
Name:(1S)-6-methoxy-2-methyl-7-phenoxy-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;
SG-094
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).