BioLiP

PDB

BioLiP

PDB CCD ID:

AKD

Number of entries in BioLiP:

Chemical formula:

C12 H14 Br N2 O2

InChI:

InChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17)/p-1/t9-/m0/s1

InChIKey:

DFYNENBDVWMLFE-VIFPVBQESA-M

SMILES:

Software	SMILES
CACTVS 3.352	[O-]C(=O)c1cc(Br)ccc1N[CH]2CCCNC2
ACDLabs 11.02	[O-]C(=O)c2c(NC1CCCNC1)ccc(Br)c2
OpenEye OEToolkits 1.7.0	c1cc(c(cc1Br)C(=O)[O-])N[C@H]2CCCNC2
OpenEye OEToolkits 1.7.0	c1cc(c(cc1Br)C(=O)[O-])NC2CCCNC2
CACTVS 3.352	[O-]C(=O)c1cc(Br)ccc1N[C@H]2CCCNC2

Name:

5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate

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).