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BioLiP

PDB CCD ID: ZX6
Number of entries in BioLiP: 2
Chemical formula: C17 H23 N3 O4
InChI: InChI=1S/C17H23N3O4/c1-9-15(22)17(24)16(23)13(20-9)8-19-14(21)6-10-7-18-12-5-3-2-4-11(10)12/h2-5,7,9,13,15-18,20,22-24H,6,8H2,1H3,(H,19,21)/t9-,13+,15+,16+,17+/m0/s1
InChIKey: SIWZFSDAFLUSGA-CXQPTDBTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H]1N[C@H](CNC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)Cc2c[nH]c3c2cccc3)O)O)O
ACDLabs 10.04O=C(NCC1NC(C(O)C(O)C1O)C)Cc3c2ccccc2nc3
OpenEye OEToolkits 1.5.0CC1C(C(C(C(N1)CNC(=O)Cc2c[nH]c3c2cccc3)O)O)O
CACTVS 3.341C[CH]1N[CH](CNC(=O)Cc2c[nH]c3ccccc23)[CH](O)[CH](O)[CH]1O
Name:2-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide
ZINC: ZINC000058649661
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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