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BioLiP

PDB CCD ID: T3K
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N2 O5
InChI: InChI=1S/C21H30N2O5/c1-16(22-27-12-9-21(24)23-10-13-26-14-11-23)17-7-8-19(25-2)20(15-17)28-18-5-3-4-6-18/h7-8,15,18H,3-6,9-14H2,1-2H3/b22-16+
InChIKey: JXTYCFKAGIEBPC-CJLVFECKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C/C(=N\OCCC(=O)N1CCOCC1)/c2ccc(c(c2)OC3CCCC3)OC
CACTVS 3.385COc1ccc(cc1OC2CCCC2)\C(C)=N\OCCC(=O)N3CCOCC3
CACTVS 3.385COc1ccc(cc1OC2CCCC2)C(C)=NOCCC(=O)N3CCOCC3
OpenEye OEToolkits 2.0.7CC(=NOCCC(=O)N1CCOCC1)c2ccc(c(c2)OC3CCCC3)OC
Name:3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one
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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