BioLiP

PDB

BioLiP

PDB CCD ID:

Y99

Number of entries in BioLiP:

Chemical formula:

C20 H20 F3 N5 O

InChI:

InChI=1S/C20H20F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-12H2,1H3/t14-/m0/s1

InChIKey:

VYMLCXOMLAPNOR-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385	C[CH](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
CACTVS 3.385	C[C@@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC(c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F

Name:

6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile

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).