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BioLiP

PDB CCD ID: 6YC
Number of entries in BioLiP: 2
Chemical formula: C23 H28 N2 O2
InChI: InChI=1S/C23H28N2O2/c1-3-12-24-13-6-7-19(17-24)18-25(14-15-27-2)23(26)22-11-10-20-8-4-5-9-21(20)16-22/h1,4-5,8-11,16,19H,6-7,12-15,17-18H2,2H3/t19-/m0/s1
InChIKey: FTXYXGOUTSVXAQ-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5COCCN(C[C@H]1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2
CACTVS 3.385COCCN(C[CH]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2
CACTVS 3.385COCCN(C[C@H]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 2.0.5COCCN(CC1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2
Name:~{N}-(2-methoxyethyl)-~{N}-[[(3~{S})-1-prop-2-ynylpiperidin-3-yl]methyl]naphthalene-2-carboxamide
ZINC: ZINC000584904999
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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