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BioLiP

PDB CCD ID: 1K6
Number of entries in BioLiP: 0
Chemical formula: C8 H14 O4
InChI: InChI=1S/C8H14O4/c1-3-5(2)6(4-9)7(10)8(11)12/h4-7,10H,3H2,1-2H3,(H,11,12)/t5-,6-,7+/m0/s1
InChIKey: XJNPFECBRCIGIN-LYFYHCNISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[CH](C)[CH](C=O)[CH](O)C(O)=O
CACTVS 3.370CC[C@H](C)[C@H](C=O)[C@@H](O)C(O)=O
ACDLabs 12.01O=C(O)C(O)C(C=O)C(CC)C
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@H](C=O)[C@H](C(=O)O)O
OpenEye OEToolkits 1.7.6CCC(C)C(C=O)C(C(=O)O)O
Name:(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid
ZINC: ZINC000098207981
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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