BioLiP

PDB

BioLiP

PDB CCD ID:

3QC

Number of entries in BioLiP:

Chemical formula:

C20 H24 N2 O2

InChI:

InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1

InChIKey:

HPVCRUIDFODATB-LJQANCHMSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N(C)C)N3Cc1c(ccc(c1C)C)C(c2cccc(O)c2)C3
OpenEye OEToolkits 1.5.0	Cc1ccc2c(c1C)CN(CC2c3cccc(c3)O)C(=O)N(C)C
OpenEye OEToolkits 1.5.0	Cc1ccc2c(c1C)CN(C[C@@H]2c3cccc(c3)O)C(=O)N(C)C
CACTVS 3.341	CN(C)C(=O)N1C[CH](c2cccc(O)c2)c3ccc(C)c(C)c3C1
CACTVS 3.341	CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c3ccc(C)c(C)c3C1

Name:

(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE

ChEMBL:

CHEMBL205786

DrugBank:

DB07064

ZINC:

ZINC000013986710

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).