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BioLiP

PDB CCD ID: 62C
Number of entries in BioLiP: 2
Chemical formula: C15 H17 Cl2 N O6
InChI: InChI=1S/C15H17Cl2NO6/c16-8-3-1-7(5-9(8)17)2-4-11(20)18-12-14(22)13(21)10(6-19)24-15(12)23/h1-5,10,12-15,19,21-23H,6H2,(H,18,20)/b4-2+/t10-,12-,13-,14-,15+/m1/s1
InChIKey: ZBHWRKZTEDNOAJ-GJAUZLMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(c(cc1/C=C/C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)Cl)Cl
CACTVS 3.385OC[CH]1O[CH](O)[CH](NC(=O)C=Cc2ccc(Cl)c(Cl)c2)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.4c1cc(c(cc1C=CC(=O)NC2C(C(C(OC2O)CO)O)O)Cl)Cl
ACDLabs 12.01C2(C(CO)OC(C(NC(=O)\C=C\c1ccc(c(c1)Cl)Cl)C2O)O)O
CACTVS 3.385OC[C@H]1O[C@H](O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O
Name:2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose
ZINC: ZINC000205324579
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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