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BioLiP

PDB CCD ID: V6K
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O3
InChI: InChI=1S/C16H19N3O3/c17-12-14(11-13-1-3-15(20)4-2-13)16(21)18-5-6-19-7-9-22-10-8-19/h1-4,11,20H,5-10H2,(H,18,21)/b14-11+
InChIKey: FJCWZDJYNREWJS-SDNWHVSQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C=C(C#N)C(=O)NCCN2CCOCC2)O
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C(\C#N)/C(=O)NCCN2CCOCC2)O
CACTVS 3.385Oc1ccc(cc1)\C=C(/C#N)C(=O)NCCN2CCOCC2
CACTVS 3.385Oc1ccc(cc1)C=C(C#N)C(=O)NCCN2CCOCC2
Name:(~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
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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