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BioLiP

PDB CCD ID: DXQ
Number of entries in BioLiP: 2
Chemical formula: C26 H43 N7 O2
InChI: InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC)OCCCN(C)C
CACTVS 3.352COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4
OpenEye OEToolkits 1.7.0CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC)OCCCN(C)C
ACDLabs 11.02O(c3cc2nc(nc(NC1CCN(C)CC1)c2cc3OC)N4CCCN(C)CC4)CCCN(C)C
Name:7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
ChEMBL: CHEMBL576781
ZINC: ZINC000036382580
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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