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BioLiP

PDB CCD ID: 233
Number of entries in BioLiP: 3
Chemical formula: C14 H26 N2 O8
InChI: InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1
InChIKey: YTYAKGJMNHDUDF-UUWLPUTASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)NCCCCCC(=O)NC1C(C(C(C(O1)CO)O)O)O
OpenEye OEToolkits 1.5.0COC(=O)NCCCCCC(=O)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)CCCCCNC(=O)OC
CACTVS 3.341COC(=O)NCCCCCC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Name:[5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER;
BMSC-0013
DrugBank: DB02474
ZINC: ZINC000006482316
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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