BioLiP

PDB

BioLiP

PDB CCD ID:

S4K

Number of entries in BioLiP:

Chemical formula:

C31 H23 F2 N5 O3

InChI:

InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)

InChIKey:

RGAZVGZUBCFHRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)N(N1C)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4c(c[nH]5)c6ccccc6

Name:

1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;
~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide;
N-(3-fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide

ChEMBL:

CHEMBL3810063

ZINC:

ZINC000068204845

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).