BioLiP

PDB

BioLiP

PDB CCD ID:

SX3

Number of entries in BioLiP:

Chemical formula:

C14 H19 Br N2 O

InChI:

InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+

InChIKey:

IUPOWBZLJSPZFT-AOOOYVTPSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C
OpenEye OEToolkits 1.5.0	CC1CC(CN(C1)C(=O)c2cc(ccc2N)Br)C
OpenEye OEToolkits 1.5.0	C[C@@H]1C[C@@H](CN(C1)C(=O)c2cc(ccc2N)Br)C
CACTVS 3.341	C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2N
CACTVS 3.341	C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N

Name:

4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

ChEMBL:

CHEMBL402626

DrugBank:

DB08579

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).