SEQ2FUN

BioLiP

PDB CCD ID: A1CBZ
Number of entries in BioLiP: 6
Chemical formula: C24 H20 F2 N6 O3
InChI: InChI=1S/C24H20F2N6O3/c1-24(2,34)22-27-8-12(9-28-22)14-6-7-15-20(30-14)32-16-10-31(11-18(32)29-15)21(33)13-4-3-5-17(19(13)16)35-23(25)26/h3-9,16,23,34H,10-11H2,1-2H3/t16-/m1/s1
InChIKey: PQIYTIQOQHGRFX-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CC(C)(O)c1ncc(cn1)c1nc2c(nc3CN4CC(n23)c2c(OC(F)F)cccc2C4=O)cc1
CACTVS 3.385CC(C)(O)c1ncc(cn1)c2ccc3nc4C[N]5C[CH](n4c3n2)c6c(OC(F)F)cccc6C5=O
CACTVS 3.385CC(C)(O)c1ncc(cn1)c2ccc3nc4C[N@]5C[C@@H](n4c3n2)c6c(OC(F)F)cccc6C5=O
OpenEye OEToolkits 3.1.0.0CC(C)(c1ncc(cn1)c2ccc3c(n2)n4c(n3)CN5C[C@@H]4c6c(cccc6OC(F)F)C5=O)O
OpenEye OEToolkits 3.1.0.0CC(C)(c1ncc(cn1)c2ccc3c(n2)n4c(n3)CN5CC4c6c(cccc6OC(F)F)C5=O)O
Name:(6R,13R,14S)-1-(difluoromethoxy)-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-5(14H)-one
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).