BioLiP

PDB

BioLiP

PDB CCD ID:

6UY

Number of entries in BioLiP:

Chemical formula:

C19 H15 F N4 O3

InChI:

InChI=1S/C19H15FN4O3/c20-13-6-8-14(9-7-13)24-18(25)16(12-4-2-1-3-5-12)27-19(26)15-17(21)23-11-10-22-15/h1-11,16H,(H2,21,23)(H,24,25)/t16-/m1/s1

InChIKey:

PCBMXBZZXJYVCE-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)F)OC(=O)c3c(nccn3)N
CACTVS 3.385	Nc1nccnc1C(=O)O[C@@H](C(=O)Nc2ccc(F)cc2)c3ccccc3
OpenEye OEToolkits 2.0.5	c1ccc(cc1)C(C(=O)Nc2ccc(cc2)F)OC(=O)c3c(nccn3)N
CACTVS 3.385	Nc1nccnc1C(=O)O[CH](C(=O)Nc2ccc(F)cc2)c3ccccc3

Name:

[(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate

ChEMBL:

CHEMBL4440337

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).