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BioLiP Library

PDB CCD ID: 6UO
Number of entries in BioLiP: 5
Chemical formula: C21 H24 N2 O6 S
InChI: InChI=1S/C21H24N2O6S/c24-20(18-9-6-11-22-15-18)28-13-14-29-21(25)19-10-4-5-12-23(19)30(26,27)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2/t19-/m0/s1
InChIKey: KUWLHSSIHRTCQU-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCOC(=O)c3cccnc3
OpenEye OEToolkits 2.0.5c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCOC(=O)c3cccnc3
CACTVS 3.385O=C(OCCOC(=O)c1cccnc1)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3
CACTVS 3.385O=C(OCCOC(=O)c1cccnc1)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3
Name:2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate
ChEMBL: CHEMBL3930292
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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