BioLiP

PDB

BioLiP

PDB CCD ID:

P1M

Number of entries in BioLiP:

Chemical formula:

C15 H21 Br N2

InChI:

InChI=1S/C15H21BrN2/c1-18-12-5-4-6-13(18)10-11(9-12)17-15-8-3-2-7-14(15)16/h2-3,7-8,11-13,17H,4-6,9-10H2,1H3/t11-,12+,13-

InChIKey:

UZJWAFOJOSGEKL-CLLJXQQHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C2CCCC1CC(C2)Nc3ccccc3Br
OpenEye OEToolkits 2.0.7	CN1[C@@H]2CCC[C@H]1CC(C2)Nc3ccccc3Br
ACDLabs 12.01	C2(CC1CCCC(N1C)C2)Nc3c(Br)cccc3
CACTVS 3.385	CN1[C@@H]2CCC[C@H]1C[C@H](C2)Nc3ccccc3Br
CACTVS 3.385	CN1[CH]2CCC[CH]1C[CH](C2)Nc3ccccc3Br

Name:

(3-endo)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

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).