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BioLiP

PDB CCD ID: 9C1
Number of entries in BioLiP: 2
Chemical formula: C10 H16 Cl N O6
InChI: InChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1
InChIKey: LKECTNVLFDGIBK-KKRTVAFTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](O)[CH](NC(=O)C=CCCl)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C(C=CC(=O)NC1C(C(C(OC1O)CO)O)O)Cl
ACDLabs 12.01C(=C/CCl)\C(=O)NC1C(C(C(CO)OC1O)O)O
OpenEye OEToolkits 2.0.6C(/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)Cl
CACTVS 3.385OC[C@H]1O[C@@H](O)[C@H](NC(=O)\C=C\CCl)[C@@H](O)[C@@H]1O
Name:2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose;
2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose;
2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-D-glucose;
2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-glucose
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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