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BioLiP

PDB CCD ID: 8Q7
Number of entries in BioLiP: 2
Chemical formula: C22 H19 F2 N5 O3 S
InChI: InChI=1S/C22H19F2N5O3S/c1-32-13-4-2-12(3-5-13)9-28-20-17(18-25-11-26-29(18)21(28)31)14-6-7-27(10-16(14)33-20)19(30)15-8-22(15,23)24/h2-5,11,15H,6-10H2,1H3/t15-/m0/s1
InChIKey: PRDXEDQLSDAYKR-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)C(=O)C5CC5(F)F)-c6ncnn6C2=O
CACTVS 3.385COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(Cc5sc24)C(=O)[C@@H]6CC6(F)F)cc1
CACTVS 3.385COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(Cc5sc24)C(=O)[CH]6CC6(F)F)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)C(=O)[C@@H]5CC5(F)F)-c6ncnn6C2=O
ACDLabs 12.01N3(Cc1ccc(OC)cc1)c5c(c2ncnn2C3=O)c4CCN(Cc4s5)C(C6C(C6)(F)F)=O
Name:9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
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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