BioLiP

PDB

BioLiP

PDB CCD ID:

J0W

Number of entries in BioLiP:

Chemical formula:

C23 H27 N O3

InChI:

InChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1

InChIKey:

WIYPHWOCUFWQTJ-ZWPAVUJESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)CN1CCc2cc(ccc2[C@@]1(C)c3ccc(cc3)/C=C/C(=O)O)O
CACTVS 3.385	CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c3ccc(\C=C\C(O)=O)cc3
CACTVS 3.385	CC(C)CN1CCc2cc(O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3
OpenEye OEToolkits 1.7.6	CC(C)CN1CCc2cc(ccc2C1(C)c3ccc(cc3)C=CC(=O)O)O

Name:

(E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID

ChEMBL:

CHEMBL3774494

ZINC:

ZINC000263621176

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).