BioLiP

PDB

BioLiP

PDB CCD ID:

A1EZ0

Number of entries in BioLiP:

Chemical formula:

C23 H22 F N O4

InChI:

InChI=1S/C23H22FNO4/c24-18-10-6-9-17(13-18)22(29-15-20(25)23(26)27)19-11-4-5-12-21(19)28-14-16-7-2-1-3-8-16/h1-13,20,22H,14-15,25H2,(H,26,27)/t20-,22+/m0/s1

InChIKey:

ADUSZEGHFWRTQS-RBBKRZOGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2ccccc2C(c3cccc(c3)F)OCC(C(=O)O)N
CACTVS 3.385	N[CH](CO[CH](c1cccc(F)c1)c2ccccc2OCc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2ccccc2[C@@H](c3cccc(c3)F)OC[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](CO[C@H](c1cccc(F)c1)c2ccccc2OCc3ccccc3)C(O)=O

Name:

(2~{S})-2-azanyl-3-[(~{R})-(3-fluorophenyl)-(2-phenylmethoxyphenyl)methoxy]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).