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BioLiP Library

PDB CCD ID: 9HG
Number of entries in BioLiP: 4
Chemical formula: C22 H33 N5 O2
InChI: InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)
InChIKey: YBQHFHPOKHPBRB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC
OpenEye OEToolkits 2.0.6CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC
CACTVS 3.385COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4
Name:N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
ChEMBL: CHEMBL4094717
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)(download the PDF file).
  • 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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