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BioLiP

PDB CCD ID: 7X1
Number of entries in BioLiP: 1
Chemical formula: C24 H27 Cl N4 O4
InChI: InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
InChIKey: QHIMVPIOWKYPSO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl
ACDLabs 10.04Clc1ccc5OCOc5c1Nc4ncnc3c4cc(OC)c(OCCCN2CCCCC2)c3
CACTVS 3.341COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5
Name:N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
ChEMBL: CHEMBL169186
DrugBank: DB07249
ZINC: ZINC000003938356
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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