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BioLiP Library

PDB CCD ID: 90P
Number of entries in BioLiP: 6
Chemical formula: C24 H37 N5 O2
InChI: InChI=1S/C24H37N5O2/c1-5-29-13-11-17(12-14-29)25-23-19-15-21(30-3)22(31-4)16-20(19)26-24(27-23)28(2)18-9-7-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)
InChIKey: ROYAWJTXZUOQDE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4
ACDLabs 12.01c3(nc(NC1CCN(CC)CC1)c2cc(OC)c(cc2n3)OC)N(C)C4CCCCC4
OpenEye OEToolkits 2.0.6CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC
Name:N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine
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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