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BioLiP

PDB CCD ID: SB5
Number of entries in BioLiP: 1
Chemical formula: C17 H16 F N5
InChI: InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)
InChIKey: DFEYXQGDDCDXJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F
CACTVS 3.341Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4
ACDLabs 10.04Fc4ccc(c1ncn(c1c2nc(ncc2)N)CC3CC3)cc4
Name:4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE
ChEMBL: CHEMBL590753
DrugBank: DB03980
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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