BioLiP

PDB

BioLiP

PDB CCD ID:

RQ8

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br F2 N3 O3

InChI:

InChI=1S/C16H14BrF2N3O3/c1-16(18,19)11-4-10(6-21-7-11)14(23)22-13(15(24)25)3-9-2-12(17)8-20-5-9/h2,4-8,13H,3H2,1H3,(H,22,23)(H,24,25)/t13-/m0/s1

InChIKey:

SWEUDKUVJIPKFX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1cc(CC(NC(=O)c2cc(cnc2)C(C)(F)F)C(=O)O)cnc1
CACTVS 3.385	CC(F)(F)c1cncc(c1)C(=O)N[C@@H](Cc2cncc(Br)c2)C(O)=O
OpenEye OEToolkits 2.0.7	CC(c1cc(cnc1)C(=O)N[C@@H](Cc2cc(cnc2)Br)C(=O)O)(F)F
OpenEye OEToolkits 2.0.7	CC(c1cc(cnc1)C(=O)NC(Cc2cc(cnc2)Br)C(=O)O)(F)F
CACTVS 3.385	CC(F)(F)c1cncc(c1)C(=O)N[CH](Cc2cncc(Br)c2)C(O)=O

Name:

3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine

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).