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BioLiP

PDB CCD ID: J73
Number of entries in BioLiP: 2
Chemical formula: C17 H23 N3 O7
InChI: InChI=1S/C17H23N3O7/c21-8-11-7-20(19-18-11)6-5-10-1-3-12(4-2-10)26-17-16(25)15(24)14(23)13(9-22)27-17/h1-4,7,13-17,21-25H,5-6,8-9H2/t13-,14-,15+,16+,17+/m1/s1
InChIKey: BCFCTVRYNLVCND-NRKLIOEPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(CCn3cc(CO)nn3)cc2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(CCn3cc(CO)nn3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1CCn2cc(nn2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
ACDLabs 12.01O(c1ccc(cc1)CCn2nnc(c2)CO)C3OC(C(O)C(O)C3O)CO
OpenEye OEToolkits 1.9.2c1cc(ccc1CCn2cc(nn2)CO)OC3C(C(C(C(O3)CO)O)O)O
Name:METHANOL TRIAZOL ETHYL PHENYL 1O-ALPHA-D-MANNOPYRANOSIDE
ZINC: ZINC000098209035
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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