BioLiP

PDB

BioLiP

PDB CCD ID:

BG7

Number of entries in BioLiP:

Chemical formula:

C31 H43 F3 N6 O2

InChI:

InChI=1S/C31H43F3N6O2/c1-21(2)16-28(41)36-19-24-18-23(6-7-26(24)31(32,33)34)30-25-20-39(29(42)17-22-8-11-35-12-9-22)15-10-27(25)40(37-30)14-5-13-38(3)4/h6-7,16,18,22,35H,5,8-15,17,19-20H2,1-4H3,(H,36,41)

InChIKey:

YYKUWQZWTBVESL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=CC(=O)NCc1cc(ccc1C(F)(F)F)c2c3c(n(n2)CCCN(C)C)CCN(C3)C(=O)CC4CCNCC4)C
CACTVS 3.385	CN(C)CCCn1nc(c2ccc(c(CNC(=O)C=C(C)C)c2)C(F)(F)F)c3CN(CCc13)C(=O)CC4CCNCC4
ACDLabs 12.01	C1(CCNCC1)CC(N2CCc3c(C2)c(nn3CCCN(C)C)c4cc(c(cc4)C(F)(F)F)CNC(=O)\C=C(\C)C)=O

Name:

N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide

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).