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BioLiP Library

PDB CCD ID: D4C
Number of entries in BioLiP: 1
Chemical formula: C17 H14 F N5
InChI: InChI=1S/C17H14FN5/c18-12-4-2-1-3-10(12)9-23-8-7-11-14(23)6-5-13-15(11)16(19)22-17(20)21-13/h1-8H,9H2,(H4,19,20,21,22)
InChIKey: HAPAUTSWUJUYGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)F
CACTVS 3.385Nc1nc(N)c2c(ccc3n(Cc4ccccc4F)ccc23)n1
Name:7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
ChEMBL: CHEMBL5194771
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)(download the PDF file).
  • 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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