SEQ2FUN

BioLiP

PDB CCD ID: VPA
Number of entries in BioLiP: 3
Chemical formula: C19 H28 N2 O9
InChI: InChI=1S/C19H28N2O9/c20-12(6-9-4-2-1-3-5-9)21-18-16(26)15(25)14(24)11(30-18)8-29-19-17(27)13(23)10(22)7-28-19/h1-5,10-11,13-19,22-27H,6-8H2,(H2,20,21)/t10-,11-,13+,14-,15+,16-,17-,18-,19+/m1/s1
InChIKey: SKGTWJNDCFMXKU-GZDQRYBESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1CO[CH](OC[CH]2O[CH](NC(=N)Cc3ccccc3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
CACTVS 3.385O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](NC(=N)Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(=N)NC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
OpenEye OEToolkits 1.7.6[H]/N=C(\Cc1ccccc1)/N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O
ACDLabs 12.01O(CC2OC(NC(=[N@H])Cc1ccccc1)C(O)C(O)C2O)C3OCC(O)C(O)C3O
Name:2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)ethylamidine;
2-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]e thanimidamide
ZINC: ZINC000098209533
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).