BioLiP

PDB

BioLiP

PDB CCD ID:

F9C

Number of entries in BioLiP:

Chemical formula:

C15 H19 Br N4 O2

InChI:

InChI=1S/C15H19BrN4O2/c1-9-11(16)6-18-15-14(9)19-8-20(15)7-10(21)5-12-13(22)3-2-4-17-12/h6,8,12-13,17,22H,2-5,7H2,1H3/t12-,13+/m1/s1

InChIKey:

HASBACODFIEZPY-OLZOCXBDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(Br)cnc2n(CC(=O)C[CH]3NCCC[CH]3O)cnc12
OpenEye OEToolkits 2.0.7	Cc1c(cnc2c1ncn2CC(=O)C[C@@H]3[C@H](CCCN3)O)Br
OpenEye OEToolkits 2.0.7	Cc1c(cnc2c1ncn2CC(=O)CC3C(CCCN3)O)Br
CACTVS 3.385	Cc1c(Br)cnc2n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12

Name:

1-(6-bromanyl-7-methyl-imidazo[4,5-b]pyridin-3-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one

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).