BioLiP

PDB

BioLiP

PDB CCD ID:

FGS

Number of entries in BioLiP:

Chemical formula:

C8 H18 N O9 P

InChI:

InChI=1S/C8H18NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7+,8+/m0/s1

InChIKey:

WHHOIWRDVIBHSP-RULNZFCNSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(=O)N[CH](CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.352	CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.6.1	CC(=O)NC(CO)C(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.6.1	CC(=O)N[C@@H](CO)[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O
ACDLabs 10.04	O=P(O)(O)OCC(O)C(O)C(O)C(NC(=O)C)CO

Name:

5-(ACETYLAMINO)-5-DEOXY-1-O-PHOSPHONO-L-IDITOL

ZINC:

ZINC000058638641

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).