SEQ2FUN

BioLiP

PDB CCD ID: A1CB1
Number of entries in BioLiP: 2
Chemical formula: C24 H24 N4 O
InChI: InChI=1S/C24H24N4O/c1-24(2,29)23-25-14-18(15-26-23)17-11-12-19-21(13-17)28-20(9-6-10-22(28)27-19)16-7-4-3-5-8-16/h3-5,7-8,11-15,20,29H,6,9-10H2,1-2H3/t20-/m0/s1
InChIKey: HABFRLSNUHRSCC-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)(c1ncc(cn1)c2ccc3c(c2)n4c(n3)CCCC4c5ccccc5)O
CACTVS 3.385CC(C)(O)c1ncc(cn1)c2ccc3nc4CCC[CH](n4c3c2)c5ccccc5
CACTVS 3.385CC(C)(O)c1ncc(cn1)c2ccc3nc4CCC[C@@H](n4c3c2)c5ccccc5
ACDLabs 14.52CC(C)(O)c1ncc(cn1)c1ccc2nc3CCCC(c4ccccc4)n3c2c1
OpenEye OEToolkits 3.1.0.0CC(C)(c1ncc(cn1)c2ccc3c(c2)n4c(n3)CCC[C@@H]4c5ccccc5)O
Name:2-{5-[(1S,10S)-1-phenyl-1,2,3,4-tetrahydropyrido[1,2-a][1,3]benzimidazol-8-yl]pyrimidin-2-yl}propan-2-ol
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).