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BioLiP

PDB CCD ID: 0HG
Number of entries in BioLiP: 4
Chemical formula: C17 H23 Br N3 O6 S
InChI: InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1
InChIKey: HMNYAPVDRLKBJH-STQMWFEESA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
CACTVS 3.370[NH3+][CH](CCC(=O)N[CH](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+])Br
OpenEye OEToolkits 1.7.0c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])Br
Name:N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine;
S-(p-bromobenzyl)-glutathione
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).
  • 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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