SEQ2FUN

BioLiP

PDB CCD ID: A1CB0
Number of entries in BioLiP: 3
Chemical formula: C23 H19 F N6 O2
InChI: InChI=1S/C23H19FN6O2/c1-23(2,32)22-25-8-12(9-26-22)19-15(24)7-16-20(28-19)30-17-10-29(11-18(30)27-16)21(31)14-6-4-3-5-13(14)17/h3-9,17,32H,10-11H2,1-2H3/t17-/m0/s1
InChIKey: VPMAXCQXHCHKNY-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)(c1ncc(cn1)c2c(cc3c(n2)n4c(n3)CN5CC4c6ccccc6C5=O)F)O
ACDLabs 14.52CC(C)(O)c1ncc(cn1)c1nc2c(nc3CN4CC(n23)c2ccccc2C4=O)cc1F
OpenEye OEToolkits 3.1.0.0CC(C)(c1ncc(cn1)c2c(cc3c(n2)n4c(n3)CN5C[C@@H]4c6ccccc6C5=O)F)O
CACTVS 3.385CC(C)(O)c1ncc(cn1)c2nc3n4[C@@H]5C[N@](Cc4nc3cc2F)C(=O)c6ccccc56
CACTVS 3.385CC(C)(O)c1ncc(cn1)c2nc3n4[CH]5C[N](Cc4nc3cc2F)C(=O)c6ccccc56
Name:(6R,13R,14R)-10-fluoro-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).