SEQ2FUN

BioLiP

PDB CCD ID: A1BZ7
Number of entries in BioLiP: 1
Chemical formula: C28 H26 Cl F3 N4 O4
InChI: InChI=1S/C28H26ClF3N4O4/c29-23-12-17(2-5-25(23)40-28(30,31)32)14-33-8-1-11-39-19-7-10-36(16-19)26-21-6-9-34-15-22(21)20-4-3-18(27(37)38)13-24(20)35-26/h2-6,9,12-13,15,19,33H,1,7-8,10-11,14,16H2,(H,37,38)/t19-/m0/s1
InChIKey: JNMXVLNAQSLQFN-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1CNCCCO[C@H]2CCN(C2)c3c4ccncc4c5ccc(cc5n3)C(=O)O)Cl)OC(F)(F)F
ACDLabs 14.52FC(F)(F)Oc1ccc(cc1Cl)CNCCCOC1CCN(C1)c1nc2cc(ccc2c2cnccc12)C(=O)O
CACTVS 3.385OC(=O)c1ccc2c(c1)nc(N3CC[CH](C3)OCCCNCc4ccc(OC(F)(F)F)c(Cl)c4)c5ccncc25
CACTVS 3.385OC(=O)c1ccc2c(c1)nc(N3CC[C@@H](C3)OCCCNCc4ccc(OC(F)(F)F)c(Cl)c4)c5ccncc25
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1CNCCCOC2CCN(C2)c3c4ccncc4c5ccc(cc5n3)C(=O)O)Cl)OC(F)(F)F
Name:5-{(3S)-3-[3-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)propoxy]pyrrolidin-1-yl}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).