SEQ2FUN

BioLiP

PDB CCD ID: A1BF5
Number of entries in BioLiP: 3
Chemical formula: C22 H22 Br N3 O
InChI: InChI=1S/C22H22BrN3O/c1-22(2)15-12-14(13-8-10-24-11-9-13)6-7-17(15)26-18-5-3-4-16(23)19(18)20(27)25-21(22)26/h3-7,12-13,24H,8-11H2,1-2H3
InChIKey: DOBLWANSZZGRMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1(c2cc(ccc2N3C1=NC(=O)c4c3cccc4Br)C5CCNCC5)C
ACDLabs 14.52CC1(C)C2=NC(=O)c3c(Br)cccc3N2c2ccc(cc21)C1CCNCC1
CACTVS 3.385CC1(C)c2cc(ccc2N3c4cccc(Br)c4C(=O)N=C13)C5CCNCC5
Name:(12S)-4-bromo-7,7-dimethyl-9-(piperidin-4-yl)indolo[1,2-a]quinazolin-5(7H)-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).