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BioLiP Library

PDB CCD ID: XBJ
Number of entries in BioLiP: 5
Chemical formula: C23 H27 F N4 O4
InChI: InChI=1S/C23H27FN4O4/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28)/t15-,17-/m1/s1
InChIKey: HZASIAXCPXTISQ-NVXWUHKLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O
OpenEye OEToolkits 1.6.1CC(C)(C1CNCC1Nc2c3cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O
ACDLabs 10.04Fc4cc(c2nc(NC1C(CNC1)C(O)(C)C)c3cc(OC)c(OC)cc3n2)c(O)cc4
OpenEye OEToolkits 1.6.1CC(C)([C@@H]1CNC[C@H]1Nc2c3cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O
CACTVS 3.352COc1cc2nc(nc(N[CH]3CNC[CH]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O
Name:4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL
ChEMBL: CHEMBL1236782
ZINC: ZINC000058638704
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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