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BioLiP

PDB CCD ID: 26V
Number of entries in BioLiP: 1
Chemical formula: C20 H29 N O6
InChI: InChI=1S/C20H29NO6/c22-11-15-17(24)18(25)19(26)20(27-15)21-16(23)7-3-4-12-8-9-13-5-1-2-6-14(13)10-12/h8-10,15,17-20,22,24-26H,1-7,11H2,(H,21,23)/t15-,17-,18+,19-,20-/m1/s1
InChIKey: XAFXSLABZKEYPA-XIKSMUEASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1CCCC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCCC2
CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)CCCc2ccc3CCCCc3c2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1cc2c(cc1CCCC(=O)NC3C(C(C(C(O3)CO)O)O)O)CCCC2
CACTVS 3.385OC[CH]1O[CH](NC(=O)CCCc2ccc3CCCCc3c2)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01O=C(NC1OC(C(O)C(O)C1O)CO)CCCc2ccc3c(c2)CCCC3
Name:N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine
ChEMBL: CHEMBL3322333
ZINC: ZINC000098208100
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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