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BioLiP

PDB CCD ID: 3U3
Number of entries in BioLiP: 4
Chemical formula: C9 H17 N O4
InChI: InChI=1S/C9H17NO4/c1-4-6(10-5(2)11)3-7(12)9(14)8(4)13/h4,6-9,12-14H,3H2,1-2H3,(H,10,11)/t4-,6+,7-,8-,9+/m1/s1
InChIKey: KFWZFLHIHNMMRU-ACWCSBLCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(C)=O
CACTVS 3.385C[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NC(C)=O
OpenEye OEToolkits 1.9.2CC1C(CC(C(C1O)O)O)NC(=O)C
OpenEye OEToolkits 1.9.2C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
ACDLabs 12.01O=C(NC1C(C(O)C(O)C(O)C1)C)C
Name:N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide
ZINC: ZINC000263620643
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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