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BioLiP Library

PDB CCD ID: 9FG
Number of entries in BioLiP: 1
Chemical formula: C12 H9 F N2 O
InChI: InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3
InChIKey: WVKAVGHFAICIIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N
CACTVS 3.385Cn1c(ccc1c2ccc(O)cc2F)C#N
OpenEye OEToolkits 2.0.6Cn1c(ccc1c2ccc(cc2F)O)C#N
Name:5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
ChEMBL: CHEMBL4095883
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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