SEQ2FUN

BioLiP

PDB CCD ID: A1CCE
Number of entries in BioLiP: 6
Chemical formula: C26 H25 N9 O
InChI: InChI=1S/C26H25N9O/c36-26-29-11-18-13-33(7-8-34(18)26)25-27-9-17(10-28-25)20-5-6-21-24(31-20)35-22-14-32(15-23(35)30-21)12-16-3-1-2-4-19(16)22/h1-6,9-10,18,22H,7-8,11-15H2,(H,29,36)/t18-,22-/m1/s1
InChIKey: TZMGRZLRBINAAJ-XMSQKQJNSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C1NCC2CN(CCN12)c1ncc(cn1)c1nc2c(nc3CN4CC(n23)c2ccccc2C4)cc1
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CN3Cc4nc5ccc(nc5n4C2C3)c6cnc(nc6)N7CCN8C(C7)CNC8=O
CACTVS 3.385O=C1NC[CH]2CN(CCN12)c3ncc(cn3)c4ccc5nc6C[N]7C[CH](n6c5n4)c8ccccc8C7
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)C[N@]3Cc4nc5ccc(nc5n4[C@@H]2C3)c6cnc(nc6)N7CCN8[C@@H](C7)CNC8=O
CACTVS 3.385O=C1NC[C@@H]2CN(CCN12)c3ncc(cn3)c4ccc5nc6C[N@]7C[C@@H](n6c5n4)c8ccccc8C7
Name:(4S,8aR)-7-{5-[(6R,13R,14S)-5,14-dihydro-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-11-yl]pyrimidin-2-yl}hexahydroimidazo[1,5-a]pyrazin-3(2H)-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).