BioLiP

PDB

BioLiP

PDB CCD ID:

A1IGY

Number of entries in BioLiP:

Chemical formula:

C29 H24 Cl F3 N6 O5

InChI:

InChI=1S/C29H24ClF3N6O5/c1-37-25-24(26(41)38(28(37)42)14-5-15-40)39(17-18-8-10-19(30)11-9-18)27(34-25)43-21-12-13-22(23(16-21)44-29(31,32)33)36-35-20-6-3-2-4-7-20/h2-4,6-13,16,40H,5,14-15,17H2,1H3/b36-35-

InChIKey:

RLPPTOPHMTXQKJ-KXYMVQBMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)N=Nc4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO
OpenEye OEToolkits 2.0.7	CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)/N=N\c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO
CACTVS 3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12

Name:

(Z)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione;
7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{Z})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione

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).