BioLiP

PDB

BioLiP

PDB CCD ID:

F2D

Number of entries in BioLiP:

Chemical formula:

C19 H25 N O

InChI:

InChI=1S/C19H25NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h8-12,14H,3-7,13H2,1-2H3,(H,20,21)/b9-8+

InChIKey:

XICKFFMQHHMRFO-CMDGGOBGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCC=CCC1=C(C(=O)c2ccccc2N1)C
CACTVS 3.385	CCCCCC/C=C/CC1=C(C)C(=O)c2ccccc2N1
CACTVS 3.385	CCCCCCC=CCC1=C(C)C(=O)c2ccccc2N1
OpenEye OEToolkits 2.0.7	CCCCCC/C=C/CC1=C(C(=O)c2ccccc2N1)C
ACDLabs 12.01	O=C1c2ccccc2NC(C\C=C\CCCCCC)=C1C

Name:

3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one

ChEMBL:

CHEMBL1911517

ZINC:

ZINC000073163197

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).