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BioLiP

PDB CCD ID: TS5
Number of entries in BioLiP: 3
Chemical formula: C17 H34 N6 O5 S
InChI: InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
InChIKey: NEDQLXHBVHSKNV-STQMWFEESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN
ACDLabs 10.04O=C(NCC(=O)NCCCNCCCCN)C(NC(=O)CCC(C(=O)O)N)CS
CACTVS 3.341NCCCCNCCCNC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O
CACTVS 3.341NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN
Name:GLUTATHIONYLSPERMIDINE
DrugBank: DB03295
ZINC: ZINC000003869959
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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