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BioLiP

PDB CCD ID: 7QN
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N O3
InChI: InChI=1S/C23H27NO3/c1-15(2)14-24-13-12-19-16(3)21(25)10-9-20(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,15,23,25H,12-14H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1
InChIKey: GXHVLFQIBPXKMS-ZWPAVUJESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(ccc2c1CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C)O
OpenEye OEToolkits 1.7.6Cc1c(ccc2c1CCN(C2c3ccc(cc3)C=CC(=O)O)CC(C)C)O
CACTVS 3.385CC(C)CN1CCc2c(C)c(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3
CACTVS 3.385CC(C)CN1CCc2c(C)c(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
Name:(E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
ChEMBL: CHEMBL3774774
ZINC: ZINC000263620487
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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