BioLiP

PDB

BioLiP

PDB CCD ID:

A1BLQ

Number of entries in BioLiP:

Chemical formula:

C21 H25 F3 N4 O

InChI:

InChI=1S/C21H25F3N4O/c1-28-10-4-5-14(12-28)25-20-16-7-3-2-6-15(16)19(26-27-20)17-9-8-13(11-18(17)29)21(22,23)24/h8-9,11,14,29H,2-7,10,12H2,1H3,(H,25,27)/t14-/m1/s1

InChIKey:

YVCOPUPWDKEPBL-CQSZACIVSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CN1CCCC(Nc2nnc(c3ccc(cc3O)C(F)(F)F)c3CCCCc23)C1
CACTVS 3.385	CN1CCC[C@H](C1)Nc2nnc(c3CCCCc23)c4ccc(cc4O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CN1CCCC(C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCCC3
OpenEye OEToolkits 3.1.0.0	CN1CCC[C@H](C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCCC3
CACTVS 3.385	CN1CCC[CH](C1)Nc2nnc(c3CCCCc23)c4ccc(cc4O)C(F)(F)F

Name:

(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-5,6,7,8-tetrahydrophthalazin-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).