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BioLiP

PDB CCD ID: BTG
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N O8
InChI: InChI=1S/C21H23NO8/c1-11(24)22-17-19(26)18(25)16(10-23)30-21(17)29-15-8-3-2-7-14(15)12-5-4-6-13(9-12)20(27)28/h2-9,16-19,21,23,25-26H,10H2,1H3,(H,22,24)(H,27,28)/t16-,17-,18+,19-,21-/m1/s1
InChIKey: FLXAKMSHXBTMLT-GQUPQBGVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2ccccc2c3cccc(c3)C(=O)O)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccccc2c3cccc(c3)C(O)=O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2c3cccc(c3)C(O)=O
ACDLabs 12.01c3ccc(c1cccc(C(O)=O)c1)c(OC2C(NC(=O)C)C(O)C(C(O2)CO)O)c3
OpenEye OEToolkits 2.0.6CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cccc(c3)C(=O)O)CO)O)O
Name:ortho-biphenyl-2'-carboxyl N-acetyl-beta-galactosaminoside;
2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}[1,1'-biphenyl]-3-carboxylic acid
ChEMBL: CHEMBL4530691
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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