BioLiP

PDB

BioLiP

PDB CCD ID:

A1EEX

Number of entries in BioLiP:

Chemical formula:

C24 H20 Cl2 F N5 O3

InChI:

InChI=1S/C24H20Cl2FN5O3/c1-3-20(33)29-19-6-4-5-17(27)22(19)24(34)30-23-14-9-13(7-8-18(14)31-32-23)35-12(2)21-15(25)10-28-11-16(21)26/h4-12H,3H2,1-2H3,(H,29,33)(H2,30,31,32,34)/t12-/m1/s1

InChIKey:

XSIAONNAGZYCCU-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cccc(F)c1C(=O)Nc2n[nH]c3ccc(O[CH](C)c4c(Cl)cncc4Cl)cc23
CACTVS 3.385	CCC(=O)Nc1cccc(F)c1C(=O)Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cccc(c1C(=O)Nc2c3cc(ccc3[nH]n2)O[C@H](C)c4c(cncc4Cl)Cl)F
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cccc(c1C(=O)Nc2c3cc(ccc3[nH]n2)OC(C)c4c(cncc4Cl)Cl)F

Name:

~{N}-[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]-2-fluoranyl-6-(propanoylamino)benzamide

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).