BioLiP

PDB

BioLiP

PDB CCD ID:

VRL

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O3

InChI:

InChI=1S/C11H13NO3/c1-15-11(14)10-9-3-2-8(13)6-7(9)4-5-12-10/h2-3,6,10,12-13H,4-5H2,1H3/t10-/m1/s1

InChIKey:

HWLKUJXDHHWAIQ-SNVBAGLBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OC)C1NCCc2cc(O)ccc12
CACTVS 3.385	COC(=O)[CH]1NCCc2cc(O)ccc12
OpenEye OEToolkits 2.0.7	COC(=O)C1c2ccc(cc2CCN1)O
OpenEye OEToolkits 2.0.7	COC(=O)[C@H]1c2ccc(cc2CCN1)O
CACTVS 3.385	COC(=O)[C@@H]1NCCc2cc(O)ccc12

Name:

methyl (1R)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

ZINC:

ZINC000021982853

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).