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BioLiP

PDB CCD ID: EPY
Number of entries in BioLiP: 4
Chemical formula: C19 H26 N4 O10 S
InChI: InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14-,15-/m0/s1
InChIKey: YWXHXYSGHBAIBL-KKUMJFAQSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC(COc1ccc(cc1)[N+]([O-])=O)CO
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC[C@H](CO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OCC(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH](CO)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CO)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Name:1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE
DrugBank: DB03706
ZINC: ZINC000012503844
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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