BioLiP

PDB

BioLiP

PDB CCD ID:

VOJ

Number of entries in BioLiP:

Chemical formula:

C20 H19 F N6 O

InChI:

InChI=1S/C20H19FN6O/c1-12-17(11-24-26-12)14-8-19(20(22)23-10-14)28-13(2)16-9-15(21)4-5-18(16)27-7-3-6-25-27/h3-11,13H,1-2H3,(H2,22,23)(H,24,26)/t13-/m0/s1

InChIKey:

NLKNKFKEIUZQIO-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4cccn4
ACDLabs 12.01	n3c(c(OC(c2cc(ccc2n1cccn1)F)C)cc(c3)c4cnnc4C)N
OpenEye OEToolkits 2.0.7	Cc1c(c[nH]n1)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4cccn4)F
OpenEye OEToolkits 2.0.7	Cc1c(c[nH]n1)c2cc(c(nc2)N)O[C@@H](C)c3cc(ccc3n4cccn4)F
CACTVS 3.385	C[C@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4cccn4

Name:

3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine

ChEMBL:

CHEMBL4787096

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).