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BioLiP Library

PDB CCD ID: C9B
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N4 O
InChI: InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)15-11-21-9-8-20(15)14-6-7-17-16-13(14)10-18-19-16/h1-7,10,15H,8-9,11H2,(H,17,18,19)/t15-/m1/s1
InChIKey: SHOIDMMLBCSHEP-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]2COCCN2c3ccnc4c3c[nH]n4
CACTVS 3.385C1CN([C@H](CO1)c2ccccc2)c3ccnc4n[nH]cc34
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2COCCN2c3ccnc4c3c[nH]n4
Name:(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine
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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