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BioLiP

PDB CCD ID: 57S
Number of entries in BioLiP: 4
Chemical formula: C13 H26 N O13 P
InChI: InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)7(3-16)26-13(9)27-8(4-25-28(22,23)24)10(19)6(18)2-15/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13-/m0/s1
InChIKey: VRKCYAMLHZHZPR-BXGOZMQFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)CO
ACDLabs 12.01C1(C(NC(C)=O)C(C(C(O1)CO)O)O)OC(COP(O)(O)=O)C(O)C(CO)O
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1OC(COP(=O)(O)O)C(C(CO)O)O)CO)O)O
Name:4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol;
4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol;
4-O-[2-acetamido-2-deoxy-beta-D-glucosyl]-5-O-phosphono-D-ribitol;
4-O-[2-acetamido-2-deoxy-D-glucosyl]-5-O-phosphono-D-ribitol;
4-O-[2-acetamido-2-deoxy-glucosyl]-5-O-phosphono-D-ribitol
ZINC: ZINC000263614816
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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