SEQ2FUN

BioLiP

PDB CCD ID: A1LZ8
Number of entries in BioLiP: 2
Chemical formula: C28 H28 N4 O2
InChI: InChI=1S/C28H28N4O2/c1-16-6-7-19(32-14-17-12-18(15-32)29-17)13-22(16)26(33)30-28(10-11-28)23-8-9-24-25-20(23)4-3-5-21(25)27(34)31(24)2/h3-9,13,17-18,29H,10-12,14-15H2,1-2H3,(H,30,33)/t17-,18+
InChIKey: NSNJCLUPOYTRHK-HDICACEKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(=O)N4C)N6C[C@H]7C[C@@H](C6)N7
CACTVS 3.385CN1C(=O)c2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6C[CH]7C[CH](C6)N7
CACTVS 3.385CN1C(=O)c2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6C[C@H]7C[C@@H](C6)N7
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(=O)N4C)N6CC7CC(C6)N7
Name:5-[(1~{R},5~{S})-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]benzamide
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).