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BioLiP

PDB CCD ID: YFY
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N3 O3
InChI: InChI=1S/C19H25N3O3/c1-12(2)14-5-4-8-21-18(14)19(23)22-13-6-7-15(16(9-13)24-3)17-10-20-11-25-17/h6-7,9-12,14,18,21H,4-5,8H2,1-3H3,(H,22,23)/t14-,18-/m1/s1
InChIKey: OIIKHSCLQXVMOG-RDTXWAMCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C1CCCNC1C(=O)Nc2ccc(c(c2)OC)c3cnco3
CACTVS 3.385COc1cc(NC(=O)[C@@H]2NCCC[C@@H]2C(C)C)ccc1c3ocnc3
CACTVS 3.385COc1cc(NC(=O)[CH]2NCCC[CH]2C(C)C)ccc1c3ocnc3
ACDLabs 12.01COc2cc(ccc2c1cnco1)NC(=O)C3C(C(C)C)CCCN3
OpenEye OEToolkits 2.0.7CC(C)[C@H]1CCCN[C@H]1C(=O)Nc2ccc(c(c2)OC)c3cnco3
Name:(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
ChEMBL: CHEMBL4871177
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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