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BioLiP

PDB CCD ID: 9H9
Number of entries in BioLiP: 1
Chemical formula: C22 H26 F2 N4 O2
InChI: InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
InChIKey: FZQYCOUBRJEYBC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCCN1CC2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5c(F)cc(F)cc15
OpenEye OEToolkits 2.0.6c1c(cc(c2c1N(CC23CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F
ACDLabs 12.01C15(CN(c2c1c(cc(F)c2)F)CCO)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
Name:2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
ChEMBL: CHEMBL4448872
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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