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BioLiP

PDB CCD ID: XL9
Number of entries in BioLiP: 1
Chemical formula: C24 H26 Cl2 N4 O4
InChI: InChI=1S/C24H26Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h5-6,9-11,16-17H,4,7-8,12H2,1-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1
InChIKey: YLMQSRWGLUFWCN-DLBZAZTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N[CH]1CCOC[CH]1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.6CCC(=O)NC1CCOCC1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl
CACTVS 3.385CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.6CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl
ACDLabs 12.01c4(c(Cl)c(c1ccc3c(c1)cnc(NC2COCCC2NC(CC)=O)n3)c(c(c4)OC)Cl)OC
Name:N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide
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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