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BioLiP

PDB CCD ID: WJF
Number of entries in BioLiP: 2
Chemical formula: C24 H29 Cl N4 O5
InChI: InChI=1S/C24H29ClN4O5/c25-18-9-17(24-27-14-34-28-24)10-19(11-18)26-7-5-15-1-3-16(4-2-15)6-8-29-12-21(31)23(33)22(32)20(29)13-30/h1-4,9-11,14,20-23,26,30-33H,5-8,12-13H2/t20-,21+,22-,23-/m1/s1
InChIKey: IECIOXOWPHIYDY-KAOXLYBCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4CC(C(C(C4CO)O)O)O
ACDLabs 12.01OCC1C(O)C(O)C(O)CN1CCc1ccc(cc1)CCNc1cc(Cl)cc(c1)c1ncon1
Name:(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
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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