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BioLiP

PDB CCD ID: 9S5
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N6 O2
InChI: InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1
InChIKey: RZEQDKIIEMKNMN-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1cnccn1)Nc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4
CACTVS 3.385C[CH](Nc1ncc(cn1)C(=O)N2CCC3(CCOCC3)C2)c4cnccn4
OpenEye OEToolkits 2.0.7CC(c1cnccn1)Nc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4
ACDLabs 12.01CC(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1
CACTVS 3.385C[C@H](Nc1ncc(cn1)C(=O)N2CCC3(CCOCC3)C2)c4cnccn4
Name:(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone
ChEMBL: CHEMBL5088348
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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