SEQ2FUN

BioLiP

PDB CCD ID: 137
Number of entries in BioLiP: 19
Chemical formula: C12 H18 N O9 P
InChI: InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10-,11+/m1/s1
InChIKey: AULMJMUNCOBRHC-MXWKQRLJSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)NC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.341O[C@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
CACTVS 3.341O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O
Name:1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHATE
DrugBank: DB03543
ZINC: ZINC000002047810
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).