BioLiP

PDB

BioLiP

PDB CCD ID:

URW

Number of entries in BioLiP:

Chemical formula:

C26 H24 F2 N6 O5

InChI:

InChI=1S/C26H24F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-12,14,26H,13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1

InChIKey:

QTSQRRSNHSLXPH-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2cnc([nH]2)C(=O)n3cc4ccc(cc4c3)C(=O)N
CACTVS 3.385	CNC(=O)[CH](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O
OpenEye OEToolkits 2.0.7	CC(C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2cnc([nH]2)C(=O)n3cc4ccc(cc4c3)C(=O)N

Name:

2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-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).