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BioLiP

PDB CCD ID: 19R
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N4 O2
InChI: InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m1/s1
InChIKey: ODYYFDDUIDLRBK-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
OpenEye OEToolkits 1.7.6C[C@H](C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
OpenEye OEToolkits 1.7.6CC(C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
CACTVS 3.370C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
ACDLabs 12.01O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C
Name:2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBL: CHEMBL2325905
ZINC: ZINC000095585780
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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