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BioLiP Library

PDB CCD ID: WT5
Number of entries in BioLiP: 3
Chemical formula: C24 H30 N4 O4
InChI: InChI=1S/C24H30N4O4/c1-15-8-16(20-6-3-7-25-20)10-19(9-15)26-11-17-4-2-5-18(27-17)12-28-13-22(30)24(32)23(31)21(28)14-29/h2-10,21-26,29-32H,11-14H2,1H3/t21-,22+,23-,24-/m1/s1
InChIKey: FVGKDBDETCVPLQ-UEQSERJNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NCc2cccc(n2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ccc[nH]4
CACTVS 3.385Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)n2)cc(c1)c4[nH]ccc4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NCc2cccc(n2)CN3CC(C(C(C3CO)O)O)O)c4ccc[nH]4
CACTVS 3.385Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)n2)cc(c1)c4[nH]ccc4
ACDLabs 12.01Cc1cc(cc(c1)c1ccc[NH]1)NCc1nc(CN2CC(O)C(O)C(O)C2CO)ccc1
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}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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