SEQ2FUN

BioLiP

PDB CCD ID: PKX
Number of entries in BioLiP: 2
Chemical formula: C32 H34 N6 O4
InChI: InChI=1S/C32H34N6O4/c1-19-13-22(17-33)14-20(2)29(19)42-31-25-15-27(40-3)28(41-4)16-26(25)36-32(37-31)35-24-9-11-38(12-10-24)18-21-5-7-23(8-6-21)30(34)39/h5-8,13-16,24H,9-12,18H2,1-4H3,(H2,34,39)(H,35,36,37)
InChIKey: AYMBEDDCWNANIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2c3cc(c(cc3nc(n2)NC4CCN(CC4)Cc5ccc(cc5)C(=O)N)OC)OC)C)C#N
ACDLabs 12.01Cc1cc(C#N)cc(C)c1Oc1nc(nc2cc(OC)c(OC)cc21)NC1CCN(Cc2ccc(cc2)C(N)=O)CC1
CACTVS 3.385COc1cc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)nc(Oc5c(C)cc(cc5C)C#N)c2cc1OC
Name:4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]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).