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BioLiP

PDB CCD ID: A1IED
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N5 O4
InChI: InChI=1S/C22H21N5O4/c23-20(29)17-3-1-2-16(25-17)18-11-19(31-27-18)15-10-12-8-9-24-21(12)26-22(15)30-14-6-4-13(28)5-7-14/h1-3,8-11,13-14,28H,4-7H2,(H2,23,29)(H,24,26)
InChIKey: HLYKWNVFHAYDMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(nc(c1)C(=O)N)c2cc(on2)c3cc4cc[nH]c4nc3OC5CCC(CC5)O
CACTVS 3.385NC(=O)c1cccc(n1)c2cc(on2)c3cc4cc[nH]c4nc3O[C@H]5CC[C@@H](O)CC5
CACTVS 3.385NC(=O)c1cccc(n1)c2cc(on2)c3cc4cc[nH]c4nc3O[CH]5CC[CH](O)CC5
Name:6-[5-[6-(4-oxidanylcyclohexyl)oxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazol-3-yl]pyridine-2-carboxamide
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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