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BioLiP

PDB CCD ID: 681
Number of entries in BioLiP: 1
Chemical formula: C23 H30 N6 O4
InChI: InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m0/s1
InChIKey: HMPQTEPEMQZWQH-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H]([C@@H](c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3
CACTVS 3.341CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[CH](O)c3oc(nn3)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3
CACTVS 3.341CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[C@H](O)c3oc(nn3)C(C)(C)C
ACDLabs 10.04O=C2C(N)=CN=C(c1ccccc1)N2CC(=O)NC(C(O)c3nnc(o3)C(C)(C)C)C(C)C
Name:2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROXYETHYL]ACETAMIDE;
ONO-6818
ZINC: ZINC000003874556
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)(download the PDF file).
  • 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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