BioLiP

PDB

BioLiP

PDB CCD ID:

1GA

Number of entries in BioLiP:

Chemical formula:

C16 H21 N

InChI:

InChI=1S/C16H21N/c1-13-4-3-5-14(2)12-17-16-10-8-15(7-6-13)9-11-16/h5-6,8-11,17H,3-4,7,12H2,1-2H3/b13-6?,14-5+

InChIKey:

QEYKICLOTYFCMW-QEKYNVLXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1=CCc2ccc(cc2)NC/C(=C/CC1)/C
OpenEye OEToolkits 1.7.6	CC1=CCc2ccc(cc2)NCC(=CCC1)C
ACDLabs 12.01	C2=C(CCC=C(CNc1ccc(cc1)C2)C)C
CACTVS 3.370	CC1=CCc2ccc(NCC(=CCC1)C)cc2
CACTVS 3.370	C\C1=C/Cc2ccc(NC\C(=C\CC1)C)cc2

Name:

Geraniline;
(4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13),4,8,11,14-pentaene

ZINC:

ZINC000263620931

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).