BioLiP

PDB

BioLiP

PDB CCD ID:

Y28

Number of entries in BioLiP:

Chemical formula:

C18 H17 N O6

InChI:

InChI=1S/C18H17NO6/c20-16(18(23)24)19-15(17(21)22)10-12-6-8-14(9-7-12)25-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t15-/m1/s1

InChIKey:

XBNMVIZFMMWMFD-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(=O)NC(C(=O)O)Cc2ccc(OCc1ccccc1)cc2
OpenEye OEToolkits 1.6.1	c1ccc(cc1)COc2ccc(cc2)CC(C(=O)O)NC(=O)C(=O)O
CACTVS 3.352	OC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(O)=O
CACTVS 3.352	OC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(O)=O
OpenEye OEToolkits 1.6.1	c1ccc(cc1)COc2ccc(cc2)C[C@H](C(=O)O)NC(=O)C(=O)O

Name:

O-benzyl-N-(carboxycarbonyl)-D-tyrosine;
(2R)-2-(carboxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid

ChEMBL:

CHEMBL591689

ZINC:

ZINC000045337729

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).