BioLiP

PDB

BioLiP

PDB CCD ID:

K6Q

Number of entries in BioLiP:

Chemical formula:

C16 H20 F N

InChI:

InChI=1S/C16H20FN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h2-8,11,15H,9-10,12-13H2,1H3/b4-3+,11-2+

InChIKey:

MSBXCAPJLPROOO-FRKQTSRXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC=CN1CCC(CC1)C=Cc2ccc(F)cc2
OpenEye OEToolkits 2.0.7	C/C=C/N1CCC(CC1)/C=C/c2ccc(cc2)F
OpenEye OEToolkits 2.0.7	CC=CN1CCC(CC1)C=Cc2ccc(cc2)F
CACTVS 3.385	C\C=C\N1CCC(CC1)\C=C\c2ccc(F)cc2

Name:

4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine

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).