SEQ2FUN

BioLiP

PDB CCD ID: CPK
Number of entries in BioLiP: 6
Chemical formula: C18 H26 N2 O12
InChI: InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17+,18+
InChIKey: GNQQJZKGGHOMBD-RDAHUFKRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C]1(OC[CH](CO1)OC(=O)N2CCN(CC2)C(=O)O[CH]3CO[C](C)(OC3)C(O)=O)C(O)=O
CACTVS 3.341C[C@@]1(OC[C@H](CO1)OC(=O)N2CCN(CC2)C(=O)O[C@H]3CO[C@](C)(OC3)C(O)=O)C(O)=O
ACDLabs 10.04O=C(OC1COC(OC1)(C(=O)O)C)N3CCN(C(=O)OC2COC(OC2)(C(=O)O)C)CC3
OpenEye OEToolkits 1.5.0CC1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C)C(=O)O)C(=O)O
Name:BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE
DrugBank: DB07580
ZINC: ZINC000100035677
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).