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BioLiP

PDB CCD ID: TW0
Number of entries in BioLiP: 2
Chemical formula: C12 H15 N5 O
InChI: InChI=1S/C12H15N5O/c18-12-7-13-6-4-11(12)17-8-10(15-16-17)9-3-1-2-5-14-9/h1-3,5,8,11-13,18H,4,6-7H2/t11-,12-/m0/s1
InChIKey: HOLBWWKPFXUQIH-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H]1CNCC[C@@H]1n2cc(nn2)c3ccccn3
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cn(nn2)C3CCNCC3O
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cn(nn2)[C@H]3CCNC[C@@H]3O
CACTVS 3.385O[CH]1CNCC[CH]1n2cc(nn2)c3ccccn3
Name:(3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol
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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