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BioLiP

PDB CCD ID: 4ZD
Number of entries in BioLiP: 1
Chemical formula: C9 H8 O2 S
InChI: InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)
InChIKey: QCLSYKCZWZYPIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)SC=CC(=O)O
ACDLabs 12.01c1ccc(S[C@H]=CC(=O)O)cc1
CACTVS 3.385OC(=O)C=CSc1ccccc1
CACTVS 3.385OC(=O)\C=C\Sc1ccccc1
Name:(2E)-3-(phenylsulfanyl)prop-2-enoic acid
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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