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BioLiP

PDB CCD ID: 66G
Number of entries in BioLiP: 0
Chemical formula: C8 H10 N2 O3 S
InChI: InChI=1S/C8H10N2O3S/c11-7-5(8(12)14)10-6(13-7)4-2-1-3-9-4/h4,9,12,14H,1-3H2/b8-5-/t4-/m0/s1
InChIKey: YYQJJGSCHHSVAN-MOZAQFHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C1CC(NC1)C2=NC(=C(O)S)C(=O)O2
CACTVS 3.352OC(/S)=C1/N=C(OC1=O)[C@@H]2CCCN2
ACDLabs 10.04O=C1OC(=N\C1=C(/S)O)C2NCCC2
CACTVS 3.352OC(S)=C1N=C(OC1=O)[CH]2CCCN2
OpenEye OEToolkits 1.6.1C1C[C@H](NC1)C2=N/C(=C(/O)\S)/C(=O)O2
Name:(4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazol-5(4H)-one
ZINC: ZINC000103528802
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)(download the PDF file).
  • 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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