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BioLiP

PDB CCD ID: ABQ
Number of entries in BioLiP: 1
Chemical formula: C24 H24 F N7 O2
InChI: InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
InChIKey: YXZBQCQAYNRRFP-IEBWSBKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NC4COCC4c5ccc(cc5)F
ACDLabs 12.01Fc1ccc(cc1)C5COCC5Nc4nc(C(=O)c3c2c(ncnc2n(c3)C(C)C)N)cnc4
CACTVS 3.370CC(C)n1cc(C(=O)c2cncc(N[CH]3COC[CH]3c4ccc(F)cc4)n2)c5c(N)ncnc15
CACTVS 3.370CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c4ccc(F)cc4)n2)c5c(N)ncnc15
OpenEye OEToolkits 1.7.2CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)N[C@@H]4COC[C@@H]4c5ccc(cc5)F
Name:[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone
ChEMBL: CHEMBL1938415
ZINC: ZINC000073223440
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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