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BioLiP

PDB CCD ID: E67
Number of entries in BioLiP: 5
Chemical formula: C31 H47 N7 O2
InChI: InChI=1S/C31H47N7O2/c1-37(2)17-10-16-33-31-35-27-22-29(40-20-9-5-8-15-32)28(39-3)21-26(27)30(36-31)34-25-13-18-38(19-14-25)23-24-11-6-4-7-12-24/h4,6-7,11-12,21-22,25H,5,8-10,13-20,23,32H2,1-3H3,(H2,33,34,35,36)
InChIKey: KJNBMUDJPFXUTG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc2c(NC3CCN(CC3)Cc4ccccc4)nc(NCCCN(C)C)nc2cc1OCCCCCN
ACDLabs 12.01O(c4cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)NCCCN(C)C)cc4OCCCCCN)C
OpenEye OEToolkits 1.7.0CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OCCCCCN
Name:7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
ZINC: ZINC000058633450
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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