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BioLiP

PDB CCD ID: A1ACY
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N O7
InChI: InChI=1S/C16H19NO7/c1-7-4-12(19)23-10-5-8(2-3-9(7)10)22-16-13(17)15(21)14(20)11(6-18)24-16/h2-5,11,13-16,18,20-21H,6,17H2,1H3/t11-,13-,14-,15-,16-/m1/s1
InChIKey: XPBYRVZLJCNXMD-JPIRQXTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)Oc2cc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3N)ccc12
OpenEye OEToolkits 2.0.7CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N
OpenEye OEToolkits 2.0.7CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)O)O)N
CACTVS 3.385CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)ccc12
ACDLabs 12.01CC1=CC(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3N)ccc12
Name:4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside
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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