BioLiP

PDB

BioLiP

PDB CCD ID:

DI8

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O2

InChI:

InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1

InChIKey:

BWKMGYQJPOAASG-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@@H]1Cc2ccccc2CN1
ACDLabs 12.01	O=C(O)C2NCc1ccccc1C2
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CC(NC2)C(=O)O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C[C@H](NC2)C(=O)O
CACTVS 3.385	OC(=O)[CH]1Cc2ccccc2CN1

Name:

(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

ChEMBL:

CHEMBL447576

ZINC:

ZINC000003881715

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).