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BioLiP

PDB CCD ID: 19S
Number of entries in BioLiP: 1
Chemical formula: C18 H23 N5 O2
InChI: InChI=1S/C18H23N5O2/c1-11(18(25)23-7-3-2-4-8-23)21-17(24)13-9-19-16-15(13)22-14(10-20-16)12-5-6-12/h9-12H,2-8H2,1H3,(H,19,20)(H,21,24)/t11-/m1/s1
InChIKey: STEKXUJMQOKLQV-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(=O)N4CCCCC4
ACDLabs 12.01O=C(N1CCCCC1)C(NC(=O)c3c2nc(cnc2nc3)C4CC4)C
OpenEye OEToolkits 1.7.6C[C@H](C(=O)N1CCCCC1)NC(=O)c2c[nH]c3c2nc(cn3)C4CC4
OpenEye OEToolkits 1.7.6CC(C(=O)N1CCCCC1)NC(=O)c2c[nH]c3c2nc(cn3)C4CC4
CACTVS 3.370C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(=O)N4CCCCC4
Name:2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBL: CHEMBL2325909
ZINC: ZINC000095585633
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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