BioLiP

PDB

BioLiP

PDB CCD ID:

XQC

Number of entries in BioLiP:

Chemical formula:

C18 H23 N O4

InChI:

InChI=1S/C18H23NO4/c1-18(2,10-12-3-6-14(20)7-4-12)19-11-17(23)13-5-8-15(21)16(22)9-13/h3-9,17,19-23H,10-11H2,1-2H3/t17-/m0/s1

InChIKey:

CTXHFGIUMIBAFO-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2ccc(O)c(O)c2
ACDLabs 12.01	Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)cc2
OpenEye OEToolkits 1.7.6	CC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(c2)O)O)O
CACTVS 3.385	CC(C)(Cc1ccc(O)cc1)NC[CH](O)c2ccc(O)c(O)c2
OpenEye OEToolkits 1.7.6	CC(C)(Cc1ccc(cc1)O)NCC(c2ccc(c(c2)O)O)O

Name:

4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol

ChEMBL:

CHEMBL1160696

ZINC:

ZINC000026731069

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).