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BioLiP

PDB CCD ID: QQS
Number of entries in BioLiP: 2
Chemical formula: C31 H49 N5 O2
InChI: InChI=1S/C31H49N5O2/c1-23(2)36-18-13-25(14-19-36)34(3)31-26-21-28(37-4)29(38-20-10-17-35-15-8-9-16-35)22-27(26)32-30(33-31)24-11-6-5-7-12-24/h21-25H,5-20H2,1-4H3
InChIKey: ATORKVYCKKBNTF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)N1CCC(CC1)N(C)c2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC
CACTVS 3.385COc1cc2c(cc1OCCCN3CCCC3)nc(nc2N(C)C4CCN(CC4)C(C)C)C5CCCCC5
Name:2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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