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BioLiP

PDB CCD ID: TXI
Number of entries in BioLiP: 2
Chemical formula: C10 H18 Cl N O4
InChI: InChI=1S/C10H18ClNO4/c1-10(2,6-13)8(15)9(16)12-4-3-7(14)5-11/h8,13,15H,3-6H2,1-2H3,(H,12,16)/t8-/m0/s1
InChIKey: ZTVXVQKLPAOIJF-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(CO)[CH](O)C(=O)NCCC(=O)CCl
OpenEye OEToolkits 1.7.2CC(C)(CO)C(C(=O)NCCC(=O)CCl)O
CACTVS 3.370CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)CCl
ACDLabs 12.01O=C(NCCC(=O)CCl)C(O)C(C)(C)CO
OpenEye OEToolkits 1.7.2CC(C)(CO)[C@H](C(=O)NCCC(=O)CCl)O
Name:(2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide
ZINC: ZINC000098209474
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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