SEQ2FUN

BioLiP

PDB CCD ID: VUF
Number of entries in BioLiP: 2
Chemical formula: C28 H35 Cl N6 O
InChI: InChI=1S/C28H35ClN6O/c1-20(36)34-15-17-35(18-16-34)23-9-10-24-25(19-23)32-27(33-26(24)31-14-13-30)28(11-3-2-4-12-28)21-5-7-22(29)8-6-21/h5-10,19H,2-4,11-18,30H2,1H3,(H,31,32,33)
InChIKey: GGEKTDCCHNVLNE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCCC4)c5ccc(cc5)Cl
CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCCC4)c5ccc(Cl)cc5
Name:1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone
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).