BioLiP

PDB

BioLiP

PDB CCD ID:

4BU

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O5

InChI:

InChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1

InChIKey:

HHPPMARBWOSMFL-DLBZAZTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(COc2ccc(cc2)NC(=O)CCC(C(=O)O)N)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@@H](COc2ccc(cc2)NC(=O)CC[C@@H](C(=O)O)N)O
CACTVS 3.341	N[CH](CCC(=O)Nc1ccc(OC[CH](O)c2ccccc2)cc1)C(O)=O
CACTVS 3.341	N[C@@H](CCC(=O)Nc1ccc(OC[C@@H](O)c2ccccc2)cc1)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CCC(=O)Nc2ccc(OCC(O)c1ccccc1)cc2

Name:

(2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid

ZINC:

ZINC000039086029

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).