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BioLiP

PDB CCD ID: F55
Number of entries in BioLiP: 1
Chemical formula: C14 H17 Cl N2 O7
InChI: InChI=1S/C14H17ClN2O7/c15-7-3-1-6(2-4-7)12(22)16-14(23)17-13-11(21)10(20)9(19)8(5-18)24-13/h1-4,8-11,13,18-21H,5H2,(H2,16,17,22,23)/t8-,9-,10+,11-,13-/m1/s1
InChIKey: YTUMHTAWGXUOIS-BZNQNGANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)Cl
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)Cl
CACTVS 3.341OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(Cl)cc2)[CH](O)[CH](O)[CH]1O
Name:N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine;
N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucosylamine;
N-{[(4-chlorophenyl)carbonyl]carbamoyl}-D-glucosylamine;
N-{[(4-chlorophenyl)carbonyl]carbamoyl}-glucosylamine
ChEMBL: CHEMBL1232636
ZINC: ZINC000038965467
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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