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BioLiP

PDB CCD ID: 31A
Number of entries in BioLiP: 6
Chemical formula: C21 H25 N3 O3
InChI: InChI=1S/C21H25N3O3/c1-26-17-6-4-5-15(13-17)14-20(22)24-21(25)18-7-2-3-8-19(18)27-16-9-11-23-12-10-16/h2-8,13,16,23H,9-12,14H2,1H3,(H2,22,24,25)
InChIKey: WTWXRFGIIFJWMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cccc(c1)CC(=N)NC(=O)c2ccccc2OC3CCNCC3
CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC3)c1
ACDLabs 12.01O=C(c2c(OC1CCNCC1)cccc2)NC(=[N@H])Cc3cccc(OC)c3
OpenEye OEToolkits 1.9.2[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccccc2OC3CCNCC3
Name:N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
ZINC: ZINC000263621197
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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