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BioLiP

PDB CCD ID: 6Z2
Number of entries in BioLiP: 2
Chemical formula: C21 H20 F N5 O
InChI: InChI=1S/C21H20FN5O/c1-13(14-6-8-15(22)9-7-14)27-18-17(21(2,3)19(27)28)12-24-20(26-18)25-16-5-4-10-23-11-16/h4-13H,1-3H3,(H,24,25,26)/t13-/m0/s1
InChIKey: KWJOTUQSCIOUKF-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@@H](c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C
OpenEye OEToolkits 2.0.5CC(c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C
CACTVS 3.385C[C@H](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4
CACTVS 3.385C[CH](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4
Name:7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
ChEMBL: CHEMBL3884179
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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