BioLiP

PDB

BioLiP

PDB CCD ID:

I6C

Number of entries in BioLiP:

Chemical formula:

C32 H34 F3 N7 O2

InChI:

InChI=1S/C32H34F3N7O2/c1-3-40-10-12-41(13-11-40)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22/h4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43)

InChIKey:

QXTJBILZOATCLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1CCN(CC1)Cc2cc(NC(=O)c3ccc(C)c(c3)c4ccc5nc(NC(=O)C6CC6)cn5n4)cc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3ccc(c(c3)c4ccc5nc(cn5n4)NC(=O)C6CC6)C)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cc(cc(CN2CCN(CC)CC2)c1)NC(=O)c1cc(c2ccc3nc(cn3n2)NC(=O)C2CC2)c(C)cc1

Name:

3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide

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).