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BioLiP

PDB CCD ID: 3XO
Number of entries in BioLiP: 3
Chemical formula: C21 H26 Cl N3 O8
InChI: InChI=1S/C21H26ClN3O8/c1-24-4-6-25(7-5-24)15-14(17(28)18(15)29)23-10-2-3-12(11(22)8-10)32-21-20(31)19(30)16(27)13(9-26)33-21/h2-3,8,13,16,19-21,23,26-27,30-31H,4-7,9H2,1H3/t13-,16-,19+,20+,21+/m1/s1
InChIKey: OVFSRWMGARZIAS-YVNBQAQUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl)OC4C(C(C(C(O4)CO)O)O)O
ACDLabs 12.01O=C2C(N1CCN(C)CC1)=C(C2=O)Nc4ccc(OC3OC(C(O)C(O)C3O)CO)c(Cl)c4
CACTVS 3.385CN1CCN(CC1)C2=C(Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c3)C(=O)C2=O
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CACTVS 3.385CN1CCN(CC1)C2=C(Nc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c(Cl)c3)C(=O)C2=O
Name:2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside
ChEMBL: CHEMBL2177628
ZINC: ZINC000103074417
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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