BioLiP

PDB

BioLiP

PDB CCD ID:

A1BLP

Number of entries in BioLiP:

Chemical formula:

C20 H23 F3 N4 O

InChI:

InChI=1S/C20H23F3N4O/c1-27-9-3-4-13(11-27)24-19-15-6-2-5-14(15)18(25-26-19)16-8-7-12(10-17(16)28)20(21,22)23/h7-8,10,13,28H,2-6,9,11H2,1H3,(H,24,26)/t13-/m1/s1

InChIKey:

RNMZAJDQUZRCLD-CYBMUJFWSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CN1CCCC(Nc2nnc(c3ccc(cc3O)C(F)(F)F)c3CCCc23)C1
CACTVS 3.385	CN1CCC[C@H](C1)Nc2nnc(c3CCCc23)c4ccc(cc4O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CN1CCCC(C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCC3
OpenEye OEToolkits 3.1.0.0	CN1CCC[C@H](C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCC3
CACTVS 3.385	CN1CCC[CH](C1)Nc2nnc(c3CCCc23)c4ccc(cc4O)C(F)(F)F

Name:

(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol

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).