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BioLiP

PDB CCD ID: JXA
Number of entries in BioLiP: 1
Chemical formula: C13 H14 Cl2 N4 O2
InChI: InChI=1S/C13H14Cl2N4O2/c14-8-1-7(2-9(15)3-8)10-5-19(18-17-10)6-11-13(21)12(20)4-16-11/h1-3,5,11-13,16,20-21H,4,6H2/t11-,12-,13+/m1/s1
InChIKey: QVWPLFTVMWIDFF-UPJWGTAASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[CH]1O
CACTVS 3.385O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[C@@H]1O
OpenEye OEToolkits 2.0.6c1c(cc(cc1Cl)Cl)c2cn(nn2)CC3C(C(CN3)O)O
ACDLabs 12.01C1(C(CNC1Cn3cc(c2cc(cc(Cl)c2)Cl)nn3)O)O
OpenEye OEToolkits 2.0.6c1c(cc(cc1Cl)Cl)c2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O
Name:(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol
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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