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BioLiP

PDB CCD ID: CV8
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N2 O5
InChI: InChI=1S/C21H30N2O5/c1-15-12-23(13-16(2)27-15)21(24)14-26-22-11-17-8-9-19(25-3)20(10-17)28-18-6-4-5-7-18/h8-11,15-16,18H,4-7,12-14H2,1-3H3/b22-11+/t15-,16+
InChIKey: JEXHQZPMUKFOIV-RULQDBOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1CN(C[C@@H](O1)C)C(=O)CO/N=C/c2ccc(c(c2)OC3CCCC3)OC
OpenEye OEToolkits 2.0.6CC1CN(CC(O1)C)C(=O)CON=Cc2ccc(c(c2)OC3CCCC3)OC
CACTVS 3.385COc1ccc(/C=N/OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC3
CACTVS 3.385COc1ccc(C=NOCC(=O)N2C[CH](C)O[CH](C)C2)cc1OC3CCCC3
Name:2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
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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