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BioLiP

PDB CCD ID: 27D
Number of entries in BioLiP: 1
Chemical formula: C23 H19 F N6 O
InChI: InChI=1S/C23H19FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-9,11-12H,10H2,1-2H3,(H2,25,26,27)
InChIKey: YGEJQNSKXJFIJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(n1)CC(=O)n2ccc3c2ccc(c3F)c4cn(c5c4c(ncn5)N)C
ACDLabs 12.01Fc1c(ccc2c1ccn2C(=O)Cc3nc(ccc3)C)c5c4c(ncnc4n(c5)C)N
CACTVS 3.385Cn1cc(c2ccc3n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15
Name:1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
ZINC: ZINC000098208104
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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