BioLiP

PDB

BioLiP

PDB CCD ID:

4BO

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O4

InChI:

InChI=1S/C17H18N2O4/c18-15(10-16(20)21)17(22)19-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m0/s1

InChIKey:

VTMSXGVEMJOFRJ-HNNXBMFYSA-N

SMILES:

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

Name:

(3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid

ChEMBL:

CHEMBL477307

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).