BioLiP

PDB

BioLiP

PDB CCD ID:

4ZT

Number of entries in BioLiP:

Chemical formula:

C15 H23 N3 O3 S

InChI:

InChI=1S/C15H23N3O3S/c1-3-21-14(19)13(8-9-22-2)18-15(20)17-10-11-4-6-12(16)7-5-11/h4-7,13H,3,8-10,16H2,1-2H3,(H2,17,18,20)/t13-/m0/s1

InChIKey:

KLKMGXVYFUKFBN-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCOC(=O)C(CCSC)NC(=O)NCc1ccc(cc1)N
OpenEye OEToolkits 1.9.2	CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(cc1)N
CACTVS 3.385	CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1
CACTVS 3.385	CCOC(=O)[CH](CCSC)NC(=O)NCc1ccc(N)cc1
ACDLabs 12.01	N(C(NC(C(=O)OCC)CCSC)=O)Cc1ccc(cc1)N

Name:

ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate

ChEMBL:

CHEMBL3798305

ZINC:

ZINC000117855566

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).