SEQ2FUN

BioLiP

PDB CCD ID: G2G
Number of entries in BioLiP: 1
Chemical formula: C35 H39 N6 O2
InChI: InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,39,42)/p+1
InChIKey: AJSMPUSEUKXNDW-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)[n+]2c(cc([nH]2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)c5ccc(nc5)CN6CCOCC6
CACTVS 3.341Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C
ACDLabs 10.04O=C(Nc2[n+](c1ccc(cc1)C)nc(c2)C(C)(C)C)Nc4c3c(cccc3)c(cc4)c5ccc(nc5)CN6CCOCC6
Name:5-TERT-BUTYL-2-(4-METHYLPHENYL)-3-{[({4-[6-(MORPHOLIN-4-YLMETHYL)PYRIDIN-3-YL]-1-NAPHTHYL}AMINO)CARBONYL]AMINO}-1H-PYRAZOL-2-IUM
ZINC: ZINC000103542355
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).