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BioLiP

PDB CCD ID: WUR
Number of entries in BioLiP: 2
Chemical formula: C24 H33 N5 O4
InChI: InChI=1S/C24H33N5O4/c1-16-27-18-13-17(24-25-9-6-10-26-24)7-8-19(18)29(16)12-5-3-2-4-11-28-14-21(31)23(33)22(32)20(28)15-30/h6-10,13,20-23,30-33H,2-5,11-12,14-15H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKey: XPRZPIFSIBBCSM-KAOXLYBCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1nc2cc(ccc2n1CCCCCCN1CC(O)C(O)C(O)C1CO)c1ncccn1
CACTVS 3.385Cc1nc2cc(ccc2n1CCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c4ncccn4
OpenEye OEToolkits 2.0.7Cc1nc2cc(ccc2n1CCCCCCN3CC(C(C(C3CO)O)O)O)c4ncccn4
OpenEye OEToolkits 2.0.7Cc1nc2cc(ccc2n1CCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4
CACTVS 3.385Cc1nc2cc(ccc2n1CCCCCCN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c4ncccn4
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}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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