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BioLiP

PDB CCD ID: LPB
Number of entries in BioLiP: 1
Chemical formula: C8 H14 O2 S2
InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1
InChIKey: AGBQKNBQESQNJD-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)CCCC[CH]1CCSS1
OpenEye OEToolkits 1.7.2C1CSSC1CCCCC(=O)O
OpenEye OEToolkits 1.7.2C1CSS[C@H]1CCCCC(=O)O
CACTVS 3.370OC(=O)CCCC[C@H]1CCSS1
ACDLabs 12.01O=C(O)CCCCC1SSCC1
Name:5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid
ChEMBL: CHEMBL1234071
ZINC: ZINC000001532729
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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