BioLiP

PDB

BioLiP

PDB CCD ID:

OFG

Number of entries in BioLiP:

Chemical formula:

C19 H18 F N7 O

InChI:

InChI=1S/C19H18FN7O/c1-11-16(10-23-26-11)13-7-18(19(21)22-9-13)28-12(2)15-8-14(20)3-4-17(15)27-24-5-6-25-27/h3-10,12H,1-2H3,(H2,21,22)(H,23,26)/t12-/m1/s1

InChIKey:

PYGCMVOPOMFFCX-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4nccn4
CACTVS 3.385	C[C@@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4nccn4
OpenEye OEToolkits 1.9.2	Cc1c(c[nH]n1)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F
OpenEye OEToolkits 1.9.2	Cc1c(c[nH]n1)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F
ACDLabs 12.01	Fc1cc(c(cc1)n2nccn2)C(Oc4cc(c3cnnc3C)cnc4N)C

Name:

3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine

ChEMBL:

CHEMBL3128074

ZINC:

ZINC000095921382

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).