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BioLiP

PDB CCD ID: 1KC
Number of entries in BioLiP: 0
Chemical formula: C8 H14 O3 S
InChI: InChI=1S/C8H14O3S/c1-12-5-3-2-4-7(9)6-8(10)11/h2,4,7,9H,3,5-6H2,1H3,(H,10,11)/b4-2-/t7-/m1/s1
InChIKey: XJDXZZBSTXLALG-DQZUBPPWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CSCC\C=C/[C@@H](O)CC(O)=O
OpenEye OEToolkits 1.7.6CSCCC=CC(CC(=O)O)O
OpenEye OEToolkits 1.7.6CSCCC=C[C@H](CC(=O)O)O
CACTVS 3.370CSCCC=C[CH](O)CC(O)=O
Name:(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid
ZINC: ZINC000098207983
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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