BioLiP

PDB

BioLiP

PDB CCD ID:

6XH

Number of entries in BioLiP:

Chemical formula:

C22 H25 F N6 O2

InChI:

InChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1

InChIKey:

NKOJNOBJGYTLLZ-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2ccc(Nc3nn([CH]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
OpenEye OEToolkits 2.0.5	CC(=O)N1CCc2c(c(nn2C3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
OpenEye OEToolkits 2.0.5	CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
CACTVS 3.385	Cn1cc(cn1)c2ccc(Nc3nn([C@H]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2

Name:

1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

ChEMBL:

CHEMBL3897393

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).