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BioLiP

PDB CCD ID: WJO
Number of entries in BioLiP: 2
Chemical formula: C24 H33 N3 O5
InChI: InChI=1S/C24H33N3O5/c28-16-21-23(30)24(31)22(29)15-27(21)14-18-3-1-17(2-4-18)13-25-19-5-7-20(8-6-19)26-9-11-32-12-10-26/h1-8,21-25,28-31H,9-16H2/t21-,22+,23-,24-/m1/s1
InChIKey: HPZPDVLNVNESAM-UEQSERJNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2ccc(CNc3ccc(cc3)N4CCOCC4)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2ccc(cc2)N3CCOCC3)CN4CC(C(C(C4CO)O)O)O
ACDLabs 12.01OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2ccc(cc2)N3CCOCC3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2ccc(CNc3ccc(cc3)N4CCOCC4)cc2
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)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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