BioLiP

PDB

BioLiP

PDB CCD ID:

A1CH7

Number of entries in BioLiP:

Chemical formula:

C25 H26 F3 N5 O2

InChI:

InChI=1S/C25H26F3N5O2/c1-32(18-9-3-2-4-10-18)24(35)20(14-17-8-7-13-29-15-17)30-22(34)16-33-21-12-6-5-11-19(21)23(31-33)25(26,27)28/h2-4,7-10,13,15,20H,5-6,11-12,14,16H2,1H3,(H,30,34)/t20-/m0/s1

InChIKey:

GYIHHZGKBJKUEO-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C(=O)[CH](Cc1cccnc1)NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 3.1.0.0	CN(c1ccccc1)C(=O)C(Cc2cccnc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4
OpenEye OEToolkits 3.1.0.0	CN(c1ccccc1)C(=O)[C@H](Cc2cccnc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4
CACTVS 3.385	CN(C(=O)[C@H](Cc1cccnc1)NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)c4ccccc4
ACDLabs 14.52	CN(c1ccccc1)C(=O)C(Cc1cccnc1)NC(=O)Cn1nc(c2CCCCc21)C(F)(F)F

Name:

N-methyl-N-phenyl-3-(pyridin-3-yl)-N~2~-{[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}-L-alaninamide

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).