BioLiP

PDB

BioLiP

PDB CCD ID:

9DW

Number of entries in BioLiP:

Chemical formula:

C18 H21 N O3

InChI:

InChI=1S/C18H21NO3/c1-3-13-11-15(22-2)8-9-16(13)14-6-4-12(5-7-14)10-17(19)18(20)21/h4-9,11,17H,3,10,19H2,1-2H3,(H,20,21)/t17-/m0/s1

InChIKey:

WLVXKTIBRNXBIF-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1cc(ccc1c2ccc(cc2)C[C@@H](C(=O)O)N)OC
CACTVS 3.385	CCc1cc(OC)ccc1c2ccc(C[CH](N)C(O)=O)cc2
CACTVS 3.385	CCc1cc(OC)ccc1c2ccc(C[C@H](N)C(O)=O)cc2
OpenEye OEToolkits 2.0.6	CCc1cc(ccc1c2ccc(cc2)CC(C(=O)O)N)OC

Name:

(2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid

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).