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BioLiP

PDB CCD ID: 7BY
Number of entries in BioLiP: 4
Chemical formula: C20 H29 N5 O3
InChI: InChI=1S/C20H29N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h12-13H,4-11H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKey: GDDIMJLTIBWEHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21nc(nc(c1cc(c(c2)OC)OC)NCCCNC(=O)CC)N3CCCC3
OpenEye OEToolkits 2.0.6CCC(=O)NCCCNc1c2cc(c(cc2nc(n1)N3CCCC3)OC)OC
CACTVS 3.385CCC(=O)NCCCNc1nc(nc2cc(OC)c(OC)cc12)N3CCCC3
Name:N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide
ZINC: ZINC000584905370
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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