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BioLiP

PDB CCD ID: 1DT
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O2
InChI: InChI=1S/C18H18N4O2/c1-11(12-7-8-12)21-18(23)14-9-19-17-16(14)22-15(10-20-17)24-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,19,20)(H,21,23)/t11-/m0/s1
InChIKey: TUNBOTWJAARGCJ-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C4CC4
OpenEye OEToolkits 1.7.6C[C@@H](C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccccc4
CACTVS 3.370C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C4CC4
OpenEye OEToolkits 1.7.6CC(C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccccc4
ACDLabs 12.01O=C(c3c2nc(Oc1ccccc1)cnc2nc3)NC(C)C4CC4
Name:N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ZINC: ZINC000095920539
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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