BioLiP

PDB

BioLiP

PDB CCD ID:

AJD

Number of entries in BioLiP:

Chemical formula:

C12 H15 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)/t9-/m1/s1

InChIKey:

DFYNENBDVWMLFE-SECBINFHSA-N

SMILES:

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

Name:

5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid

ZINC:

ZINC000058632126

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).