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BioLiP

PDB CCD ID: EG0
Number of entries in BioLiP: 1
Chemical formula: C11 H19 N O3 S
InChI: InChI=1S/C11H19NO3S/c1-8(7-16)11(15)12-4-2-9(3-5-12)6-10(13)14/h8-9,16H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKey: FPXOJLHTOWZYDD-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CS)C(=O)N1CCC(CC1)CC(O)=O
OpenEye OEToolkits 2.0.7C[C@H](CS)C(=O)N1CCC(CC1)CC(=O)O
CACTVS 3.385C[C@H](CS)C(=O)N1CCC(CC1)CC(O)=O
OpenEye OEToolkits 2.0.7CC(CS)C(=O)N1CCC(CC1)CC(=O)O
Name:2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid
ChEMBL: CHEMBL4793896
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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