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BioLiP

PDB CCD ID: GBP
Number of entries in BioLiP: 1
Chemical formula: C17 H23 Br N4 O8 S
InChI: InChI=1S/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17-/m0/s1
InChIKey: OGZMPQOWGQBWAV-PRXAMGSTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Br
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH](O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04Brc1ccc(N(O)C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1N(C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)Br
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS[C@H](O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Name:S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE
DrugBank: DB03889
ZINC: ZINC000058660391
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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