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BioLiP Library

PDB CCD ID: CQB
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N O8
InChI: InChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
InChIKey: WQDZXAWSGIQGKR-YUMQZZPRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)O)NC(=O)OC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)O)NC(=O)O[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O)C(O)=O
CACTVS 3.385CC(C)C[C@H](NC(=O)O[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Name:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
ChEMBL: CHEMBL4442450
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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