BioLiP

PDB

BioLiP

PDB CCD ID:

DVX

Number of entries in BioLiP:

Chemical formula:

C33 H25 B Br F7 N4 O5

InChI:

InChI=1S/C33H25BBrF7N4O5/c1-16-13-17(2)45-23(16)14-21-8-7-20(46(21)34(45,41)42)9-12-26(47)49-15-25(50-24-11-10-22(36)27(28(24)37)31(43)48)32-44-29(30(35)51-32)18-3-5-19(6-4-18)33(38,39)40/h3-8,10-11,13-14,25H,9,12,15H2,1-2H3,(H2,43,48)/t25-/m1/s1

InChIKey:

CPCLCQBWXYQYAV-RUZDIDTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F
CACTVS 3.385	CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[C@@H](Oc4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)F)n3[B-]2(F)F)C
OpenEye OEToolkits 2.0.7	[B-]1(n2c(ccc2CCC(=O)OCC(c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F
CACTVS 3.385	CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[CH](Oc4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)F)n3[B-]2(F)F)C

Name:

[(2R)-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate

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).