BioLiP

PDB

BioLiP

PDB CCD ID:

POX

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N7 O2

InChI:

InChI=1S/C22H22FN7O2/c1-31-7-8-32-28-12-19-21(24)25-14-26-22(19)29-18-5-6-20-16(10-18)11-27-30(20)13-15-3-2-4-17(23)9-15/h2-6,9-12,14H,7-8,13H2,1H3,(H3,24,25,26,29)/b28-12+

InChIKey:

KSGYKTRNRCPDHT-KVSWJAHQSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(N)c4\C=N\OCCOC
CACTVS 3.341	COCCO/N=C/c1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2
OpenEye OEToolkits 1.5.0	COCCON=Cc1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N
OpenEye OEToolkits 1.5.0	COCCO/N=C/c1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N
CACTVS 3.341	COCCON=Cc1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2

Name:

4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime

ChEMBL:

CHEMBL255237

ZINC:

ZINC000016052679

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).