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BioLiP

PDB CCD ID: 0VC
Number of entries in BioLiP: 12
Chemical formula: C15 H22 N2 O2
InChI: InChI=1S/C15H22N2O2/c1-18-5-3-11-7-15(11)12-6-14(9-16-8-12)19-10-13-2-4-17-13/h6,8-9,11,13,15,17H,2-5,7,10H2,1H3/t11-,13-,15-/m0/s1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COCC[C@H]1C[C@@H]1c2cc(cnc2)OC[C@@H]3CCN3
CACTVS 3.370COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN3)c2
OpenEye OEToolkits 1.7.6COCCC1CC1c2cc(cnc2)OCC3CCN3
ACDLabs 12.01n2cc(OCC1NCC1)cc(c2)C3CC3CCOC
CACTVS 3.370COCC[CH]1C[CH]1c2cncc(OC[CH]3CCN3)c2
Name:3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine
ChEMBL: CHEMBL2024094
ZINC: ZINC000068203257
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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