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BioLiP

PDB CCD ID: 9BB
Number of entries in BioLiP: 0
Chemical formula: C10 H16 N2 O4 S
InChI: InChI=1S/C10H16N2O4S/c11-8(5-17)12-10(15)16-7-3-1-6(2-4-7)9(13)14/h5-7,17H,1-4,11H2,(H,12,15)(H,13,14)/b8-5+/t6-,7-
InChIKey: OFUHKCFVSAMLRP-YMPIFHGYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CC(CCC1C(=O)O)OC(=O)N/C(=C/S)/N
OpenEye OEToolkits 1.7.6C1CC(CCC1C(=O)O)OC(=O)NC(=CS)N
CACTVS 3.370NC(NC(=O)O[CH]1CC[CH](CC1)C(O)=O)=CS
CACTVS 3.370N\C(NC(=O)O[C@H]1CC[C@@H](CC1)C(O)=O)=C/S
ACDLabs 12.01O=C(OC1CCC(C(=O)O)CC1)NC(=C\S)\N
Name:trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic 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).
  • 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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