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BioLiP

PDB CCD ID: 3V5
Number of entries in BioLiP: 1
Chemical formula: C11 H19 N3 O4 S
InChI: InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1
InChIKey: SKDDBJCIWUNJNL-XKNYDFJKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C
OpenEye OEToolkits 1.7.6CC(=O)C(C=O)C1CC(C(N1)C(=O)O)SCNCN
CACTVS 3.385CC(=O)[CH](C=O)[CH]1C[CH](SCNCN)[CH](N1)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)[C@H](C=O)[C@@H]1C[C@@H]([C@H](N1)C(=O)O)SCNCN
CACTVS 3.385CC(=O)[C@H](C=O)[C@@H]1C[C@H](SCNCN)[C@H](N1)C(O)=O
Name:(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline;
olivanic acid analog, open from
ZINC: ZINC000263621044
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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