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BioLiP Library

PDB CCD ID: XPW
Number of entries in BioLiP: 8
Chemical formula: C25 H28 N6 O3
InChI: InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3/t24-,25-/m0/s1
InChIKey: URCMKDJBULWNAI-DQEYMECFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(O)c1ncc(nc1)N1CC2(CCCC(C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
OpenEye OEToolkits 2.0.7C[C@@]1(CCC[C@]2(C1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c4cc(cc5)C#N
CACTVS 3.385CC(C)(O)c1cnc(cn1)N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O
OpenEye OEToolkits 2.0.7CC1(CCCC2(C1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c4cc(cc5)C#N
CACTVS 3.385CC(C)(O)c1cnc(cn1)N2C[C]3(CCC[C](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O
Name:1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile;
GSK2798745
ChEMBL: CHEMBL4470585
DrugBank: DB16033
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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