BioLiP

PDB

BioLiP

PDB CCD ID:

QHG

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O3

InChI:

InChI=1S/C22H25NO3/c1-15(2)14-23-12-11-18-13-19(24)8-9-20(18)22(23)17-6-3-16(4-7-17)5-10-21(25)26/h3-10,13,15,22,24H,11-12,14H2,1-2H3,(H,25,26)/b10-5+/t22-/m1/s1

InChIKey:

PRJBEVDNTURUGU-YHEXHBFFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CN1CCc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
OpenEye OEToolkits 1.7.6	CC(C)CN1CCc2cc(ccc2C1c3ccc(cc3)C=CC(=O)O)O
OpenEye OEToolkits 1.7.6	CC(C)CN1CCc2cc(ccc2[C@H]1c3ccc(cc3)/C=C/C(=O)O)O
CACTVS 3.385	CC(C)CN1CCc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3

Name:

(E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID

ChEMBL:

CHEMBL3775824

ZINC:

ZINC000263620903

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).