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BioLiP

PDB CCD ID: DLW
Number of entries in BioLiP: 2
Chemical formula: C22 H23 N O3
InChI: InChI=1S/C22H23NO3/c1-3-26-21-12-8-7-11-18(21)23-15(2)22-19(24)13-17(14-20(22)25)16-9-5-4-6-10-16/h4-12,17,24H,3,13-14H2,1-2H3/b23-15+/t17-/m0/s1
InChIKey: SXTKBCIYVZKDSS-BDFKGGEMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccccc1N=C(C)C2=C(O)C[CH](CC2=O)c3ccccc3
OpenEye OEToolkits 2.0.6CCOc1ccccc1N=C(C)C2=C(CC(CC2=O)c3ccccc3)O
CACTVS 3.385CCOc1ccccc1N=C(C)C2=C(O)C[C@@H](CC2=O)c3ccccc3
OpenEye OEToolkits 2.0.6CCOc1ccccc1/N=C(\C)/C2=C(C[C@@H](CC2=O)c3ccccc3)O
Name:(5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one;
KNI-10075
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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