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BioLiP

PDB CCD ID: W9D
Number of entries in BioLiP: 2
Chemical formula: C24 H22 N6 O4
InChI: InChI=1S/C24H22N6O4/c1-24(2)18-10-15(8-9-16(18)22(32)34-24)27-23-25-11-17(21-30-26-13-33-21)20(29-23)28-19(12-31)14-6-4-3-5-7-14/h3-11,13,19,31H,12H2,1-2H3,(H2,25,27,28,29)/t19-/m1/s1
InChIKey: RVSSNRBUPQUIEG-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4ccccc4)n3)c5ocnn5)cc12
OpenEye OEToolkits 2.0.7CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nnco5)C
OpenEye OEToolkits 2.0.7CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC(CO)c4ccccc4)c5nnco5)C
ACDLabs 12.01c1cc(cc2c1C(OC2(C)C)=O)Nc4ncc(c3ocnn3)c(n4)NC(CO)c5ccccc5
CACTVS 3.385CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)c4ccccc4)n3)c5ocnn5)cc12
Name:5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one
ChEMBL: CHEMBL4748154
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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