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BioLiP

PDB CCD ID: 5AU
Number of entries in BioLiP: 5
Chemical formula: C26 H37 As N6 O12 S2
InChI: InChI=1S/C26H37AsN6O12S2/c28-15(25(42)43)6-8-19(34)32-17(23(40)30-10-21(36)37)12-46-27(14-4-2-1-3-5-14)47-13-18(24(41)31-11-22(38)39)33-20(35)9-7-16(29)26(44)45/h1-5,15-18H,6-13,28-29H2,(H,30,40)(H,31,41)(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H,42,43)(H,44,45)/t15-,16-,17-,18-/m0/s1
InChIKey: PIQQHKNUDQAGPN-XSLAGTTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)[As](SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)[As](SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](CS[As@@](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
ACDLabs 12.01NC(CCC(NC(CS[As](SCC(NC(=O)CCC(C(O)=O)N)C(=O)NCC(O)=O)c1ccccc1)C(NCC(O)=O)=O)=O)C(O)=O
CACTVS 3.385N[CH](CCC(=O)N[CH](CS[As](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Name:Di-glutathione-PhenylArsine
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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