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BioLiP

PDB CCD ID: 3CX
Number of entries in BioLiP: 27
Chemical formula: C9 H19 N O4 S
InChI: InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m0/s1
InChIKey: INEWUCPYEUEQTN-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1CCC(CC1)NCC(CS(=O)(=O)O)O
ACDLabs 12.01O=S(=O)(O)CC(O)CNC1CCCCC1
CACTVS 3.370O[C@@H](CNC1CCCCC1)C[S](O)(=O)=O
CACTVS 3.370O[CH](CNC1CCCCC1)C[S](O)(=O)=O
Name:(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
ZINC: ZINC000002168583
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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