BioLiP

PDB

BioLiP

PDB CCD ID:

4BQ

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O4

InChI:

InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1

InChIKey:

BYSBXIPCDJNEBG-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COc2ccc(cc2)NC(=O)CCC(C(=O)O)N
CACTVS 3.341	N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COc2ccc(cc2)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CCC(=O)Nc2ccc(OCc1ccccc1)cc2
CACTVS 3.341	N[CH](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(O)=O

Name:

(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid;
N-[4-(phenylmethoxy)phenyl]-L-glutamine

ChEMBL:

CHEMBL478381

DrugBank:

DB07102

ZINC:

ZINC000024975367

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).