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BioLiP Library

PDB CCD ID: CPJ
Number of entries in BioLiP: 25
Chemical formula: C16 H24 N2 O12
InChI: InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15+,16+
InChIKey: HAVIIPIIAVTNFO-GXZHHNFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O
CACTVS 3.341C[C@]1(OC[C@@H](CO1)OC(=O)NCCNC(=O)O[C@H]2CO[C@](C)(OC2)C(O)=O)C(O)=O
ACDLabs 10.04O=C(OC1COC(OC1)(C(=O)O)C)NCCNC(=O)OC2COC(OC2)(C(=O)O)C
CACTVS 3.341C[C]1(OC[CH](CO1)OC(=O)NCCNC(=O)O[CH]2CO[C](C)(OC2)C(O)=O)C(O)=O
Name:BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE
ZINC: ZINC000100035675
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)(download the PDF file).
  • 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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