BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7R

Number of entries in BioLiP:

Chemical formula:

C9 H12 Br N

InChI:

InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3

InChIKey:

SMNXUMMCCOZPPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(Cc1ccc(cc1)Br)N
CACTVS 3.385	C[CH](N)Cc1ccc(Br)cc1
OpenEye OEToolkits 2.0.7	C[C@@H](Cc1ccc(cc1)Br)N
CACTVS 3.385	C[C@H](N)Cc1ccc(Br)cc1

Name:

(2S)-1-(4-bromophenyl)propan-2-amine;
N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)

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).