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BioLiP Library

PDB CCD ID: 4ZT
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOC(=O)C(CCSC)NC(=O)NCc1ccc(cc1)N
OpenEye OEToolkits 1.9.2CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(cc1)N
CACTVS 3.385CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1
CACTVS 3.385CCOC(=O)[CH](CCSC)NC(=O)NCc1ccc(N)cc1
ACDLabs 12.01N(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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