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BioLiP

PDB CCD ID: 2KX
Number of entries in BioLiP: 0
Chemical formula: C20 H25 N O4
InChI: InChI=1S/C20H25NO4/c22-18-13-15-8-4-5-10-16(15)21-17(18)11-3-1-2-7-14-9-6-12-19(14)25-20(23)24/h4-5,8,10,13-14,19,22H,1-3,6-7,9,11-12H2,(H,23,24)/t14-,19-/m1/s1
InChIKey: AQEOOTCHYSSJGU-AUUYWEPGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)OC1CCCC1CCCCCc2nc3ccccc3cc2O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(c(n2)CCCCCC3CCCC3OC(=O)O)O
CACTVS 3.385OC(=O)O[C@@H]1CCC[C@H]1CCCCCc2nc3ccccc3cc2O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(c(n2)CCCCC[C@@H]3CCC[C@H]3OC(=O)O)O
CACTVS 3.385OC(=O)O[CH]1CCC[CH]1CCCCCc2nc3ccccc3cc2O
Name:(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
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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