SEQ2FUN

BioLiP

PDB CCD ID: GQD
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N O3
InChI: InChI=1S/C23H27NO3/c1-15(2)14-24-16(3)12-19-13-20(25)9-10-21(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,13,15-16,23,25H,12,14H2,1-3H3,(H,26,27)/b11-6+/t16-,23-/m1/s1
InChIKey: WHZIOQODOSOYPX-DGIIRHPGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)C)c3ccc(cc3)/C=C/C(=O)O)O
OpenEye OEToolkits 1.7.6CC1Cc2cc(ccc2C(N1CC(C)C)c3ccc(cc3)C=CC(=O)O)O
CACTVS 3.385CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
CACTVS 3.385CC(C)CN1[CH](C)Cc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3
Name:(E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
ChEMBL: CHEMBL3775378
ZINC: ZINC000263621175
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).