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BioLiP

PDB CCD ID: G4J
Number of entries in BioLiP: 2
Chemical formula: C18 H21 F2 N7 O
InChI: InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
InChIKey: BUWBRTXGQRBBHG-MJBXVCDLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)Nc2nccc(n2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F
ACDLabs 12.01N(c1nc(ccn1)N2CC3N(C(C2)CC3)C(C4C(F)(C4)F)=O)c5cnn(C)c5
CACTVS 3.385Cn1cc(Nc2nccc(n2)N3C[CH]4CC[CH](C3)N4C(=O)[CH]5CC5(F)F)cn1
CACTVS 3.385Cn1cc(Nc2nccc(n2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F)cn1
OpenEye OEToolkits 2.0.6Cn1cc(cn1)Nc2nccc(n2)N3CC4CCC(C3)N4C(=O)C5CC5(F)F
Name:[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
ChEMBL: CHEMBL4297477
DrugBank: DB15003
ZINC: ZINC000526061580
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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