BioLiP

PDB

BioLiP

PDB CCD ID:

O6X

Number of entries in BioLiP:

Chemical formula:

C22 H22 F3 N5 O5

InChI:

InChI=1S/C22H22F3N5O5/c1-34-18-10-16-13(11-30(28-16)12-19(31)29-5-7-35-8-6-29)9-17(18)27-21(33)15-4-2-3-14(26-15)20(32)22(23,24)25/h2-4,9-11,20,32H,5-8,12H2,1H3,(H,27,33)/t20-/m1/s1

InChIKey:

UZYWWOWQGPMEIC-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cc2c(cc1NC(=O)c3cccc(n3)C(C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4
CACTVS 3.385	COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[C@@H](O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	COc1cc2c(cc1NC(=O)c3cccc(n3)[C@H](C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4
CACTVS 3.385	COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[CH](O)C(F)(F)F

Name:

~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide

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).