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BioLiP

PDB CCD ID: RH6
Number of entries in BioLiP: 5
Chemical formula: C16 H19 N O2
InChI: InChI=1S/C16H19NO2/c1-4-7-13-10-12-8-9-14(17(5-2)6-3)11-15(12)19-16(13)18/h4,7-11H,5-6H2,1-3H3/b7-4+
InChIKey: YRIYSICZBXXPLJ-QPJJXVBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)c1ccc2C=C(/C=C/C)C(=O)Oc2c1
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)/C=C/C
CACTVS 3.385CCN(CC)c1ccc2C=C(C=CC)C(=O)Oc2c1
ACDLabs 12.01CCN(CC)c1ccc2C=C(\C=C\C)C(=O)Oc2c1
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C=CC
Name:(2E)-3-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]prop-2-enal, bound form
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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