BioLiP

PDB

BioLiP

PDB CCD ID:

KRK

Number of entries in BioLiP:

Chemical formula:

C14 H13 F N6

InChI:

InChI=1S/C14H13FN6/c15-10-4-7-20(9-10)14-16-6-3-12(19-14)11-8-18-21-13(11)2-1-5-17-21/h1-3,5-6,8,10H,4,7,9H2/t10-/m0/s1

InChIKey:

CTKSUQYBSSCMMB-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cnn2nc1)c3ccnc(n3)N4CCC(C4)F
CACTVS 3.385	F[C@H]1CCN(C1)c2nccc(n2)c3cnn4ncccc34
OpenEye OEToolkits 2.0.7	c1cc2c(cnn2nc1)c3ccnc(n3)N4CC[C@@H](C4)F
CACTVS 3.385	F[CH]1CCN(C1)c2nccc(n2)c3cnn4ncccc34

Name:

3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine

ChEMBL:

CHEMBL4869255

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).