BioLiP

PDB

BioLiP

PDB CCD ID:

RTY

Number of entries in BioLiP:

Chemical formula:

C14 H20 Br N O4

InChI:

InChI=1S/C14H20BrNO4/c15-9-13(17)12(16)8-10-3-5-11(6-4-10)20-7-1-2-14(18)19/h3-6,12-13,17H,1-2,7-9,16H2,(H,18,19)/t12-,13-/m0/s1

InChIKey:

PYFHTJYYTRWEBY-STQMWFEESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(ccc1C[C@@H]([C@H](CBr)O)N)OCCCC(=O)O
CACTVS 3.370	N[C@@H](Cc1ccc(OCCCC(O)=O)cc1)[C@@H](O)CBr
OpenEye OEToolkits 1.7.0	c1cc(ccc1CC(C(CBr)O)N)OCCCC(=O)O
CACTVS 3.370	N[CH](Cc1ccc(OCCCC(O)=O)cc1)[CH](O)CBr
ACDLabs 12.01	BrCC(O)C(N)Cc1ccc(OCCCC(=O)O)cc1

Name:

4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid

ZINC:

ZINC000098209379

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).