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BioLiP

PDB CCD ID: 27I
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N9 O
InChI: InChI=1S/C16H23N9O/c1-24-9-10(8-20-24)11-14(25-6-4-2-3-5-7-25)22-13(17)12(21-11)15(26)23-16(18)19/h8-9H,2-7H2,1H3,(H2,17,22)(H4,18,19,23,26)
InChIKey: RFNSXHZAURHCJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnn(c2)C)N3CCCCCC3)N
CACTVS 3.385Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
ChEMBL: CHEMBL4203547
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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