BioLiP

PDB

BioLiP

PDB CCD ID:

VQI

Number of entries in BioLiP:

Chemical formula:

C23 H27 N O3

InChI:

InChI=1S/C23H27NO3/c1-15(2)14-24-11-10-19-13-21(25)16(3)12-20(19)23(24)18-7-4-17(5-8-18)6-9-22(26)27/h4-9,12-13,15,23,25H,10-11,14H2,1-3H3,(H,26,27)/b9-6+/t23-/m1/s1

InChIKey:

GPXQLFBYCIDAAI-MFJULSPGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1O)CCN(C2c3ccc(cc3)C=CC(=O)O)CC(C)C
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1O)CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C
CACTVS 3.385	CC(C)CN1CCc2cc(O)c(C)cc2[CH]1c3ccc(C=CC(O)=O)cc3
CACTVS 3.385	CC(C)CN1CCc2cc(O)c(C)cc2[C@H]1c3ccc(\C=C\C(O)=O)cc3

Name:

(E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid

ChEMBL:

CHEMBL3775060

ZINC:

ZINC000263620472

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).