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BioLiP

PDB CCD ID: 4D0
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N2 O7
InChI: InChI=1S/C22H26N2O7/c25-12-16-18(27)19(28)20(29)21(31-16)24-22(30)23-17(26)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18-21,25,27-29H,8,11-12H2,(H2,23,24,26,30)/t16-,18-,19+,20-,21-/m1/s1
InChIKey: DTCZORBBXRCGBE-QNDFHXLGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O
CACTVS 3.385OC[CH]1O[CH](NC(=O)NC(=O)CCc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)NC(=O)CCc2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01c1c(ccc(c1)CCC(=O)NC(=O)NC2OC(CO)C(O)C(C2O)O)c3ccccc3
Name:N-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-D-glucopyranosylamine
ZINC: ZINC000263620374
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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