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BioLiP

PDB CCD ID: U0S
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N3 O
InChI: InChI=1S/C11H15N3O/c1-5-14(10-7-12-3-4-13-10)8-11(1)2-6-15-9-11/h3-4,7H,1-2,5-6,8-9H2/t11-/m0/s1
InChIKey: ITTBXBSSJHVWJS-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(cn1)N2CC[C@@]3(C2)CCOC3
ACDLabs 12.01C3CC2(CN(c1nccnc1)CC2)CO3
OpenEye OEToolkits 2.0.7c1cnc(cn1)N2CCC3(C2)CCOC3
CACTVS 3.385C1C[C]2(CCN(C2)c3cnccn3)CO1
CACTVS 3.385C1C[C@]2(CCN(C2)c3cnccn3)CO1
Name:(5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
ZINC: ZINC000096462121
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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