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BioLiP

PDB CCD ID: M2H
Number of entries in BioLiP: 1
Chemical formula: C7 H8 N2
InChI: InChI=1S/C7H8N2/c1-5-3-6(2)9-7(5)4-8/h3,9H,1-2H3
InChIKey: CTILJTUXIQXEOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(C#N)c(C)c1
OpenEye OEToolkits 2.0.7Cc1cc([nH]c1C#N)C
Name:3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile
ZINC: ZINC000014982747
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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