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BioLiP

PDB CCD ID: DQT
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N O7
InChI: InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1
InChIKey: JAFWXWFXUIGQMJ-YCNIMBIBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc(C)cc3
ACDLabs 12.01O=C(c1ccc(cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C)CO
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OC(=O)c3ccc(cc3)C)OC)CO)O
CACTVS 3.370CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(C)cc3
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3)C)OC)CO)O
Name:methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside;
methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D-talopyranoside
ZINC: ZINC000095921123
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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