BioLiP

PDB

BioLiP

PDB CCD ID:

NYP

Number of entries in BioLiP:

Chemical formula:

C11 H18 N

InChI:

InChI=1S/C11H18N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h3-5,9,11H,1,6-8,10H2,2H3/q+1/b12-9+/t11-/m1/s1

InChIKey:

JBWDRSYKLIXPFB-LWMMSDEHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N+](=CC=C)CC1CCC=CC1
CACTVS 3.341	C[N+](C[CH]1CCC=CC1)=CC=C
CACTVS 3.341	C\[N+](C[C@H]1CCC=CC1)=C/C=C
ACDLabs 10.04	C(=[N+](/CC1CC=CCC1)C)\C=C
OpenEye OEToolkits 1.5.0	C/[N+](=C\C=C)/CC1CCC=CC1

Name:

N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMINIUM

ZINC:

ZINC000037866337

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).