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BioLiP

PDB CCD ID: 1A2
Number of entries in BioLiP: 2
Chemical formula: C21 H22 F2 N6 O
InChI: InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
InChIKey: QCFIRACCCDFXIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
OpenEye OEToolkits 1.5.0CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F
ACDLabs 10.04N#CC4=NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)N)CC3)CC4
Name:5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE
DrugBank: DB06879
ZINC: ZINC000039187980
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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