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BioLiP

PDB CCD ID: XXZ
Number of entries in BioLiP: 2
Chemical formula: C20 H22 F N5 O
InChI: InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
InChIKey: SFPCNWQWKOUNRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4ccc(cc4)CN)N
CACTVS 3.341NCc1ccc(cc1)C(=O)N2CCC3(CC2)Nc4cccc(F)c4C(=N3)N
ACDLabs 10.04O=C(c1ccc(cc1)CN)N4CCC3(N=C(c2c(cccc2F)N3)N)CC4
Name:1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE;
AR-C120011
ChEMBL: CHEMBL1221657
DrugBank: DB08750
ZINC: ZINC000039187977
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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