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BioLiP

PDB CCD ID: GNB
Number of entries in BioLiP: 9
Chemical formula: C18 H24 N4 O10 S
InChI: InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,18?/m0/s1
InChIKey: QYFGPQQSJQOGEO-TVJRNMROSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1COC(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS[C@@H](O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH](O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC(OCc1ccc(cc1)[N+]([O-])=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1COC(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
Name:S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE
DrugBank: DB03130
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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