BioLiP

PDB

BioLiP

PDB CCD ID:

VP0

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O3

InChI:

InChI=1S/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)/t12-/m0/s1

InChIKey:

QZBDYCNMWXWQNV-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCc2ccccc2[CH]1CC(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)O
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2ccccc2C1CC(=O)O
CACTVS 3.385	CC(=O)N1CCc2ccccc2[C@@H]1CC(O)=O
ACDLabs 12.01	O=C(O)CC1c2ccccc2CCN1C(C)=O

Name:

[(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

ZINC:

ZINC000000064906

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).