BioLiP

PDB

BioLiP

PDB CCD ID:

GJ0

Number of entries in BioLiP:

Chemical formula:

C16 H13 Br F2 N2 O4

InChI:

InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1

InChIKey:

BNYDDAAZMBUFRG-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)C[C@@H](C(=O)O)N)Oc2cc(c(cc2Br)F)F
CACTVS 3.385	N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)CC(C(=O)O)N)Oc2cc(c(cc2Br)F)F

Name:

(2S)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid;
WAY-213613

ChEMBL:

CHEMBL1628669

ZINC:

ZINC000013831242

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).