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BioLiP

PDB CCD ID: 553
Number of entries in BioLiP: 2
Chemical formula: C13 H14 F N5 O
InChI: InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1nccc(n1)c2[nH]c3[C@@H](CCF)CNC(=O)c3c2
OpenEye OEToolkits 1.5.0c1cnc(nc1c2cc3c([nH]2)C(CNC3=O)CCF)N
ACDLabs 10.04O=C2c1cc(nc1C(CN2)CCF)c3nc(ncc3)N
CACTVS 3.341Nc1nccc(n1)c2[nH]c3[CH](CCF)CNC(=O)c3c2
OpenEye OEToolkits 1.5.0c1cnc(nc1c2cc3c([nH]2)[C@H](CNC3=O)CCF)N
Name:(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
ChEMBL: CHEMBL524266
DrugBank: DB07149
ZINC: ZINC000039144346
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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