SEQ2FUN

BioLiP

PDB CCD ID: 9A6
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N7
InChI: InChI=1S/C25H27N7/c1-18-16-24(30-29-18)28-25-21-10-9-20(32-14-12-31(2)13-15-32)17-22(21)26-23(27-25)11-8-19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29,30)/b11-8+
InChIKey: DKCSQCAVMRLWQW-DHZHZOJOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN1CCN(CC1)c3cc4nc([C@H]=Cc2ccccc2)nc(c4cc3)Nc5cc(nn5)C
CACTVS 3.385CN1CCN(CC1)c2ccc3c(Nc4cc(C)[nH]n4)nc(/C=C/c5ccccc5)nc3c2
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)Nc2c3ccc(cc3nc(n2)/C=C/c4ccccc4)N5CCN(CC5)C
CACTVS 3.385CN1CCN(CC1)c2ccc3c(Nc4cc(C)[nH]n4)nc(C=Cc5ccccc5)nc3c2
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)Nc2c3ccc(cc3nc(n2)C=Cc4ccccc4)N5CCN(CC5)C
Name:7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-amine
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).