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BioLiP

PDB CCD ID: H55
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N9 O
InChI: InChI=1S/C10H13N9O/c1-19-3-4(2-15-19)5-7(11)17-8(12)6(16-5)9(20)18-10(13)14/h2-3H,1H3,(H4,11,12,17)(H4,13,14,18,20)
InChIKey: MHKIPNGQRFWGIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C
CACTVS 3.385Cn1cc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnn(c2)C)N)N
Name:3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
ChEMBL: CHEMBL4565975
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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