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BioLiP

PDB CCD ID: HAG
Number of entries in BioLiP: 1
Chemical formula: C19 H33 N3 O8 S
InChI: InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13+,14-,17+/m0/s1
InChIKey: ICRIFHIWWXQBPY-JEJJNBGPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC1C(CC(O1)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0CCCCC[C@@H]1[C@H](C[C@@H](O1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC1C(OC(O)C1)CCCCC
CACTVS 3.341CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CCCCC[CH]1O[CH](O)C[CH]1SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
Name:4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL;
GSHNA
DrugBank: DB04521
ZINC: ZINC000031976570
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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