SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C15 H13 F N4 O

InChI:

InChI=1S/C15H13FN4O/c1-7-11(6-17)19-20-12(7)8-4-9-13(10(16)5-8)18-14(21)15(9,2)3/h4-5H,1-3H3,(H,18,21)(H,19,20)

InChIKey:

OQCSCPAZLQNXQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2
OpenEye OEToolkits 1.7.6	Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N

Name:

5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile

ChEMBL:

ZINC:

ZINC000230472943

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).