SEQ2FUN

BioLiP

PDB CCD ID: F7N
Number of entries in BioLiP: 3
Chemical formula: C24 H35 F3 N3 O3
InChI: InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/p+1/t18-,20+,21-,23+/m1/s1
InChIKey: MTMDXAIUENDNDL-RJSMDTJLSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C1(CCC(C1)[NH2+]C2CCOCC2OC)C(=O)N3CCc4c(cc(cn4)C(F)(F)F)C3
CACTVS 3.385CO[CH]1COCC[CH]1[NH2+][CH]2CC[C](C2)(C(C)C)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C)[C@@]1(CC[C@H](C1)[NH2+][C@H]2CCOC[C@H]2OC)C(=O)N3CCc4c(cc(cn4)C(F)(F)F)C3
CACTVS 3.385CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F
Name:[(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium
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).