SEQ2FUN

BioLiP

PDB CCD ID: DNB
Number of entries in BioLiP: 8
Chemical formula: C11 H17 N3 O3
InChI: InChI=1S/C11H17N3O3/c12-6-2-1-5(3-7(6)13)9-11(17)10(16)8(4-15)14-9/h1-3,8-11,14-17H,4,12-13H2/t8-,9+,10-,11+/m1/s1
InChIKey: YAYMFJWCRXEXGZ-YTWAJWBKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N)N
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2C(C(C(N2)CO)O)O)N)N
CACTVS 3.341Nc1ccc(cc1N)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O
ACDLabs 10.04OC2C(c1ccc(N)c(N)c1)NC(CO)C2O
CACTVS 3.341Nc1ccc(cc1N)[CH]2N[CH](CO)[CH](O)[CH]2O
Name:(2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;
Diaminophenyl iminoribitol
ZINC: ZINC000013545990
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).