BioLiP

PDB

BioLiP

PDB CCD ID:

RH6

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCN(CC)c1ccc2C=C(/C=C/C)C(=O)Oc2c1
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)/C=C/C
CACTVS 3.385	CCN(CC)c1ccc2C=C(C=CC)C(=O)Oc2c1
ACDLabs 12.01	CCN(CC)c1ccc2C=C(\C=C\C)C(=O)Oc2c1
OpenEye OEToolkits 2.0.7	CCN(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, Lydia 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).