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BioLiP

PDB CCD ID: QZH
Number of entries in BioLiP: 3
Chemical formula: C12 H17 N O6 S
InChI: InChI=1S/C12H17NO6S/c1-6(15)8(11(16)17)10-13-9(12(18)19)7(20-10)4-2-3-5-14/h4,6,8,10,14-15H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b7-4-/t6-,8-,10-/m1/s1
InChIKey: BOALIGCXNFYTIN-MSZSNGJQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O)C(O)=O
CACTVS 3.385C[C@@H](O)[C@H]([C@H]1SC(=C\CCCO)/C(=N1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(C1N=C(C(=CCCCO)S1)C(=O)O)C(=O)O)O
OpenEye OEToolkits 2.0.7CC(C(C1N=C(/C(=C/CCCO)/S1)C(=O)O)C(=O)O)O
Name:(5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid
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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