SEQ2FUN

BioLiP

PDB CCD ID: A1BZ6
Number of entries in BioLiP: 1
Chemical formula: C28 H28 Cl F3 N4 O4
InChI: InChI=1S/C28H28ClF3N4O4/c1-17(16-39-11-3-2-9-33-14-18-4-7-25(23(29)12-18)40-28(30,31)32)35-26-21-8-10-34-15-22(21)20-6-5-19(27(37)38)13-24(20)36-26/h4-8,10,12-13,15,17,33H,2-3,9,11,14,16H2,1H3,(H,35,36)(H,37,38)/t17-/m1/s1
InChIKey: JOQWRLVZVPMTGG-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52FC(F)(F)Oc1ccc(cc1Cl)CNCCCCOCC(C)Nc1nc2cc(ccc2c2cnccc12)C(=O)O
CACTVS 3.385C[C@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc2nc3cc(ccc3c4cnccc24)C(O)=O
OpenEye OEToolkits 3.1.0.0CC(COCCCCNCc1ccc(c(c1)Cl)OC(F)(F)F)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
OpenEye OEToolkits 3.1.0.0C[C@H](COCCCCNCc1ccc(c(c1)Cl)OC(F)(F)F)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
CACTVS 3.385C[CH](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc2nc3cc(ccc3c4cnccc24)C(O)=O
Name:5-({(2R)-1-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]propan-2-yl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid
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).