BioLiP

PDB

BioLiP

PDB CCD ID:

TVO

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O

InChI:

InChI=1S/C13H18N2O/c16-13-8-14-7-12(13)15-6-5-10-3-1-2-4-11(10)9-15/h1-4,12-14,16H,5-9H2/t12-,13-/m1/s1

InChIKey:

YOMLWJZQKDDDDV-CHWSQXEVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCN(C2)[C@@H]3CNC[C@H]3O
CACTVS 3.385	O[C@@H]1CNC[C@H]1N2CCc3ccccc3C2
CACTVS 3.385	O[CH]1CNC[CH]1N2CCc3ccccc3C2
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCN(C2)C3CNCC3O

Name:

(3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol

ZINC:

ZINC000223530144

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).