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BioLiP

PDB CCD ID: HAH
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N O4
InChI: InChI=1S/C13H17NO4/c15-10-4-2-1-3-8(10)7-14-9-5-6-11(16)13(18)12(9)17/h1-6,9,11-18H,7H2/t9-,11-,12+,13+/m1/s1
InChIKey: IXUCFEUMPUFAGK-XEZLXBQYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH]1C=C[CH](NCc2ccccc2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)O)O
CACTVS 3.341O[C@@H]1C=C[C@@H](NCc2ccccc2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNC2C=CC(C(C2O)O)O)O
ACDLabs 10.04OC2C(NCc1ccccc1O)C=CC(O)C2O
Name:(1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
ZINC: ZINC000035924078
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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