SEQ2FUN

BioLiP

PDB CCD ID: N85
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N3 O7
InChI: InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1
InChIKey: KAFZFGVMCHNQST-ZHZXCYKASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
ACDLabs 12.01O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2n3
CACTVS 3.385OC[CH]1O[CH](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[CH](O)[CH](O)[CH]1O
Name:N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
ChEMBL: CHEMBL2030479
ZINC: ZINC000084668998
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).