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BioLiP

PDB CCD ID: UEO
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N6 O2
InChI: InChI=1S/C19H24N6O2/c1-3-18(26)24-9-4-5-15(7-10-24)27-19-17-6-8-20-25(17)13-16(22-19)14-11-21-23(2)12-14/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3/t15-/m1/s1
InChIKey: ZGDYATLTXZZPSE-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(CC1)Oc2c3ccnn3cc(n2)c4cnn(c4)C
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H](CC1)Oc2c3ccnn3cc(n2)c4cnn(c4)C
CACTVS 3.385CCC(=O)N1CCC[CH](CC1)Oc2nc(cn3nccc23)c4cnn(C)c4
CACTVS 3.385CCC(=O)N1CCC[C@H](CC1)Oc2nc(cn3nccc23)c4cnn(C)c4
ACDLabs 12.01CCC(=O)N1CCCC(CC1)Oc1nc(cn2nccc12)c1cn(C)nc1
Name:1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-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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