SEQ2FUN

BioLiP

PDB CCD ID: A1ICS
Number of entries in BioLiP: 2
Chemical formula: C27 H30 N4 O4
InChI: InChI=1S/C27H30N4O4/c1-29-23(32)12-11-21(24(29)19-7-3-2-4-8-19)26(34)30-15-13-27(35,14-16-30)17-31-18-28-22-10-6-5-9-20(22)25(31)33/h2-10,18,21,24,35H,11-17H2,1H3/t21-,24+/m0/s1
InChIKey: LFWWCQUMVDUXSY-XUZZJYLKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C(C(CCC1=O)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O)c5ccccc5
CACTVS 3.385CN1[C@@H]([C@H](CCC1=O)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O)c5ccccc5
CACTVS 3.385CN1[CH]([CH](CCC1=O)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O)c5ccccc5
OpenEye OEToolkits 2.0.7CN1[C@@H]([C@H](CCC1=O)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O)c5ccccc5
Name:3-[[1-[(2~{S},3~{S})-1-methyl-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-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).