BioLiP

PDB

BioLiP

PDB CCD ID:

P2Q

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O6

InChI:

InChI=1S/C20H22N2O6/c21-16(20(26)27)9-13-10-17(19(25)11-18(13)24)22-14(12-23)5-4-8-28-15-6-2-1-3-7-15/h1-7,10-12,14,16,22,24-25H,8-9,21H2,(H,26,27)/b5-4+/t14-,16-/m0/s1

InChIKey:

KEYWGUHMZKSCTL-QNKPMFPBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)OCC=CC(C=O)Nc2cc(c(cc2O)O)CC(C(=O)O)N
CACTVS 3.352	N[C@@H](Cc1cc(N[C@H](C=O)\C=C\COc2ccccc2)c(O)cc1O)C(O)=O
CACTVS 3.352	N[CH](Cc1cc(N[CH](C=O)C=CCOc2ccccc2)c(O)cc1O)C(O)=O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)OC/C=C/[C@@H](C=O)Nc2cc(c(cc2O)O)C[C@@H](C(=O)O)N

Name:

2-hydroxy-5-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1yl]amino}-L-tyrosine;
3-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1-yl]amino}-6-hydroxy-L-tyrosine

ZINC:

ZINC000058650489

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).