BioLiP

PDB

BioLiP

PDB CCD ID:

0VI

Number of entries in BioLiP:

Chemical formula:

C23 H27 Br F6 N5 O2

InChI:

InChI=1S/C23H27BrF6N5O2/c1-13-18(19-16(36-3)11-15(24)12-17(19)37-4)20-31-14(2)32-21(35(20)33-13)34(9-5-7-22(25,26)27)10-6-8-23(28,29)30/h11-12,18H,5-10H2,1-4H3/t18-/m0/s1

InChIKey:

JTEILCBGDKXTJU-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=N[N]2=C(C1c3c(cc(cc3OC)Br)OC)N=C(N=C2N(CCCC(F)(F)F)CCCC(F)(F)F)C
CACTVS 3.385	COc1cc(Br)cc(OC)c1[CH]2C(=N[n]3c2nc(C)nc3N(CCCC(F)(F)F)CCCC(F)(F)F)C
CACTVS 3.385	COc1cc(Br)cc(OC)c1[C@@H]2C(=N[n]3c2nc(C)nc3N(CCCC(F)(F)F)CCCC(F)(F)F)C

Name:

7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine

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).