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BioLiP

PDB CCD ID: X5B
Number of entries in BioLiP: 2
Chemical formula: C26 H31 Cl N4 O4
InChI: InChI=1S/C26H31ClN4O4/c27-20-12-19(22-2-1-9-29-30-22)13-21(14-20)28-10-7-17-3-5-18(6-4-17)8-11-31-15-24(33)26(35)25(34)23(31)16-32/h1-6,9,12-14,23-26,28,32-35H,7-8,10-11,15-16H2/t23-,24+,25-,26-/m1/s1
InChIKey: OCKWGRBGNLPCDQ-XDZVQPMWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4CC(C(C(C4CO)O)O)O
OpenEye OEToolkits 2.0.7c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
ACDLabs 12.01Clc1cc(cc(c1)NCCc1ccc(CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2
Name:(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-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).
  • 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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