BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6E

Number of entries in BioLiP:

Chemical formula:

C19 H20 F3 N5 O

InChI:

InChI=1S/C19H20F3N5O/c1-3-27-9-12(10-4-5-10)14-16(18(27)28)25-26(2)17(14)15(23)11-6-7-13(24-8-11)19(20,21)22/h6-10,15H,3-5,23H2,1-2H3/t15-/m1/s1

InChIKey:

FCUYAHDXEGMACQ-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC(F)(F)c1ccc(cn1)C(N)c1c2C(=CN(CC)C(=O)c2nn1C)C1CC1
CACTVS 3.385	CCN1C=C(C2CC2)c3c([CH](N)c4ccc(nc4)C(F)(F)F)n(C)nc3C1=O
CACTVS 3.385	CCN1C=C(C2CC2)c3c([C@H](N)c4ccc(nc4)C(F)(F)F)n(C)nc3C1=O
OpenEye OEToolkits 2.0.7	CCN1C=C(c2c(nn(c2C(c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4
OpenEye OEToolkits 2.0.7	CCN1C=C(c2c(nn(c2[C@@H](c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4

Name:

3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one

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).