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BioLiP

PDB CCD ID: 7Y6
Number of entries in BioLiP: 3
Chemical formula: C21 H24 Cl N3 O3
InChI: InChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-6-5-15(22)13-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26)
InChIKey: LWKDHLRBDHZTMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccc(cc2OC3CCNCC3)Cl
CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2ccc(Cl)cc2OC3CCNCC3)c1
ACDLabs 12.01Clc3cc(OC1CCNCC1)c(C(=O)NC(=[N@H])Cc2cccc(OC)c2)cc3
OpenEye OEToolkits 1.9.2COc1cccc(c1)CC(=N)NC(=O)c2ccc(cc2OC3CCNCC3)Cl
Name:4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
ZINC: ZINC000263620724
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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