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BioLiP

PDB CCD ID: A1APH
Number of entries in BioLiP: 1
Chemical formula: C24 H28 N8 O4
InChI: InChI=1S/C24H28N8O4/c1-24(2,34)6-7-35-16-4-5-17-19(8-16)36-23(30-17)32-11-14(12-32)18-10-26-22(20(29-18)21(25)33)28-15-9-27-31(3)13-15/h4-5,8-10,13-14,34H,6-7,11-12H2,1-3H3,(H2,25,33)(H,26,28)
InChIKey: MALAUNPIQXEERD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)c4oc5cc(OCCC(C)(C)O)ccc5n4)cn1
OpenEye OEToolkits 2.0.7CC(C)(CCOc1ccc2c(c1)oc(n2)N3CC(C3)c4cnc(c(n4)C(=O)N)Nc5cnn(c5)C)O
ACDLabs 12.01Cn1cc(cn1)Nc1ncc(nc1C(N)=O)C1CN(C1)c1nc2ccc(cc2o1)OCCC(C)(C)O
Name:6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-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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