BioLiP

PDB

BioLiP

PDB CCD ID:

ND1

Number of entries in BioLiP:

Chemical formula:

C30 H29 F4 N5 O2

InChI:

InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6?,28-24-

InChIKey:

JPFTZIJTXCHJNE-LTZHIIGJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(=O)C=CCNCCOc1ccc(cn1)C(=C(CC(F)(F)F)c2ccccc2)c3ccc4c(c3)c([nH]n4)F
OpenEye OEToolkits 2.0.7	CN(C)C(=O)C=CCNCCOc1ccc(cn1)/C(=C(/CC(F)(F)F)\c2ccccc2)/c3ccc4c(c3)c([nH]n4)F
CACTVS 3.385	CN(C)C(=O)C=CCNCCOc1ccc(cn1)C(=C(CC(F)(F)F)c2ccccc2)c3ccc4n[nH]c(F)c4c3
ACDLabs 12.01	c1cc(cnc1OCCNC[C@H]=[C@H]C(N(C)C)=O)\C(=C(/c2ccccc2)CC(F)(F)F)c4cc3c(F)nnc3cc4
CACTVS 3.385	CN(C)C(=O)\C=C/CNCCOc1ccc(cn1)/C(=C(/CC(F)(F)F)c2ccccc2)c3ccc4n[nH]c(F)c4c3

Name:

(2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-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).