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BioLiP

PDB CCD ID: GEM
Number of entries in BioLiP: 10
Chemical formula: C7 H13 N3 O4 S
InChI: InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
InChIKey: VKVCLXDFOQQABP-BYPYZUCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)NCCS[CH](CC(O)=O)C(O)=O
CACTVS 3.341NC(=N)NCCS[C@@H](CC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(SCCNC(=[N@H])N)CC(=O)O
OpenEye OEToolkits 1.5.0C(CS[C@@H](CC(=O)O)C(=O)O)NC(=N)N
OpenEye OEToolkits 1.5.0C(CSC(CC(=O)O)C(=O)O)NC(=N)N
Name:(2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID;
2-GUANIDINOETHYLTHIO)SUCCINIC ACID;
GUANIDINOETHYL MERCAPTOSUCCINIC ACID;
GEMSA
DrugBank: DB04489
ZINC: ZINC000002384679
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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