SEQ2FUN

BioLiP

PDB CCD ID: VDM
Number of entries in BioLiP: 18
Chemical formula: C14 H25 N O8
InChI: InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1
InChIKey: YCJYNBLLJHFIIW-MBABXGOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1C[CH](N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04OC2C(NC1C=C(CO)C(O)C(O)C1O)CC(C(O)C2O)CO
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO
CACTVS 3.341OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Name:(1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL;
VALIDOXYLAMINE
ChEMBL: CHEMBL1236649
ZINC: ZINC000016052241
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).