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BioLiP

PDB CCD ID: 1B6
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N6 O
InChI: InChI=1S/C18H22N6O/c1-18(2,3)23-17(25)11-8-19-16-14(11)22-12(9-20-16)15-13-6-4-5-7-24(13)10-21-15/h8-10H,4-7H2,1-3H3,(H,19,20)(H,23,25)
InChIKey: NEVNJCLJFXHCCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3ncn4CCCCc34
ACDLabs 12.01O=C(NC(C)(C)C)c2cnc1ncc(nc12)c3ncn4c3CCCC4
OpenEye OEToolkits 1.7.6CC(C)(C)NC(=O)c1c[nH]c2c1nc(cn2)c3c4n(cn3)CCCC4
Name:N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBL: CHEMBL2347996
ZINC: ZINC000095605032
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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