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BioLiP Library

PDB CCD ID: FKU
Number of entries in BioLiP: 1
Chemical formula: C21 H22 F N5 O4
InChI: InChI=1S/C21H22FN5O4/c1-24-15-10-12(22)9-14-17(15)27-20(29)16(18(14)25-8-2-7-23)19(28)26-13-5-3-11(4-6-13)21(30)31/h3-6,9-10,24H,2,7-8,23H2,1H3,(H,26,28)(H,30,31)(H2,25,27,29)
InChIKey: RNUUNKSRXQMFEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(=O)O)F
CACTVS 3.385CNc1cc(F)cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(O)=O
Name:4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
ChEMBL: CHEMBL4804007
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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