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BioLiP Library

PDB CCD ID: 8LU
Number of entries in BioLiP: 1
Chemical formula: C28 H31 Cl F2 N6 O4
InChI: InChI=1S/C28H31ClF2N6O4/c29-20-13-18(4-5-21(20)31)34-27-19-14-23(35-28(39)24-3-1-7-37(24)26(38)16-30)25(15-22(19)32-17-33-27)41-10-2-6-36-8-11-40-12-9-36/h4-5,13-15,17,24H,1-3,6-12,16H2,(H,35,39)(H,32,33,34)/t24-/m1/s1
InChIKey: NMRZVTKIRUUAHS-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FCC(=O)N1CCC[C@@H]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5
OpenEye OEToolkits 2.0.6c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OCCCN4CCOCC4)NC(=O)[C@H]5CCCN5C(=O)CF)Cl)F
CACTVS 3.385FCC(=O)N1CCC[CH]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5
OpenEye OEToolkits 2.0.6c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OCCCN4CCOCC4)NC(=O)C5CCCN5C(=O)CF)Cl)F
Name:(2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide
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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