BioLiP

PDB

BioLiP

PDB CCD ID:

A1LW2

Number of entries in BioLiP:

Chemical formula:

C25 H31 I N

InChI:

InChI=1S/C25H31IN/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26/h5-13,21,23H,14-17H2,1-4H3/q+1/t21-,23-/m0/s1

InChIKey:

FKUOVGQOKVAIAV-GMAHTHKFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)[CH]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4I)[CH]1C2
OpenEye OEToolkits 2.0.7	CC1([C@H]2CC=C([C@@H]1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4I)C
OpenEye OEToolkits 2.0.7	CC1(C2CC=C(C1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4I)C
CACTVS 3.385	CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4I)[C@@H]1C2

Name:

[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodanylphenyl)phenyl]methyl]-dimethyl-azanium

ChEMBL:

CHEMBL2221034

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).