BioLiP

PDB

BioLiP

PDB CCD ID:

NBQ

Number of entries in BioLiP:

Chemical formula:

C23 H22 N2 O6

InChI:

InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1

InChIKey:

PZWMZAFFUAWVDN-CQXYXCHQSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](Cc1cc(NC(COc2ccc3ccccc3c2)=CC=O)c(O)cc1O)C(O)=O
CACTVS 3.341	N[C@@H](Cc1cc(N\C(COc2ccc3ccccc3c2)=C\C=O)c(O)cc1O)C(O)=O
ACDLabs 10.04	O=C(O)C(N)Cc3c(O)cc(O)c(N\C(=C\C=O)COc2cc1ccccc1cc2)c3
OpenEye OEToolkits 1.5.0	c1ccc2cc(ccc2c1)OCC(=CC=O)Nc3cc(c(cc3O)O)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	c1ccc2cc(ccc2c1)OC/C(=C\C=O)/Nc3cc(c(cc3O)O)C[C@@H](C(=O)O)N

Name:

2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)TYROSINE

DrugBank:

DB02511

ZINC:

ZINC000012502206

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).