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BioLiP

PDB CCD ID: A1H7O
Number of entries in BioLiP: 2
Chemical formula: C27 H25 N5 O2
InChI: InChI=1S/C27H25N5O2/c1-2-26(33)31-16-22-23(17-31)32(21-10-12-28-13-11-21)27(30-22)20-5-3-4-18(14-20)6-9-25-29-15-24(34-25)19-7-8-19/h3-6,9-15,19H,2,7-8,16-17H2,1H3/b9-6+
InChIKey: DWPDTMOTWBPAEZ-RMKNXTFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)C=Cc4ncc(o4)C5CC5)c6ccncc6)C1
CACTVS 3.385CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(/C=C/c5oc(cn5)C6CC6)c4
CACTVS 3.385CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(C=Cc5oc(cn5)C6CC6)c4
OpenEye OEToolkits 2.0.7CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)/C=C/c4ncc(o4)C5CC5)c6ccncc6)C1
Name:1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
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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