BioLiP

PDB

BioLiP

PDB CCD ID:

2H4

Number of entries in BioLiP:

Chemical formula:

C16 H17 N O4

InChI:

InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1

InChIKey:

ABXZOXDTHTTZJW-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)O)O)O
CACTVS 3.385	Oc1ccc(C[CH]2NCCc3cc(O)c(O)cc23)cc1O
CACTVS 3.385	Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O
ACDLabs 12.01	Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3
OpenEye OEToolkits 1.9.2	c1cc(c(cc1C[C@H]2c3cc(c(cc3CCN2)O)O)O)O

Name:

(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

ChEMBL:

CHEMBL348881

ZINC:

ZINC000000056583

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).