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BioLiP

PDB CCD ID: SW4
Number of entries in BioLiP: 10
Chemical formula: C14 H20 N2 O2
InChI: InChI=1S/C14H20N2O2/c17-4-2-10-6-14(10)11-5-13(8-15-7-11)18-9-12-1-3-16-12/h5,7-8,10,12,14,16-17H,1-4,6,9H2/t10-,12-,14-/m0/s1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(cncc1OCC2CCN2)C3CC3CCO
OpenEye OEToolkits 1.9.2c1c(cncc1OC[C@@H]2CCN2)[C@H]3C[C@@H]3CCO
CACTVS 3.385OCC[CH]1C[CH]1c2cncc(OC[CH]3CCN3)c2
CACTVS 3.385OCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN3)c2
ACDLabs 12.01n2cc(OCC1NCC1)cc(c2)C3CC3CCO
Name:2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol
ChEMBL: CHEMBL2024087
ZINC: ZINC000068203255
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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